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

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 13:34:10 2023
Arch:   x86_64
Pid:    41322
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: 255.94 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     Pd     Pd               
                 Pd     Au    AAu    PAu    Pd     Au       
                                                            
            Pd     Au    PPd    PPd    Au     Pd            
       Pd     Au    PPd    PAu    Pd     Pd                 
                          Pd     Pd     Au     Au           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    PPd    APd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Au     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 Au    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 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 Au     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 13:42:38  -239.725969
iter:   2 13:45:40  -226.309289  -1.29  -1.20
iter:   3 13:48:48  -238.719842  -1.41  -1.26
iter:   4 13:51:51  -210.147507  -1.27  -1.23
iter:   5 13:54:52  -200.348801  -0.69  -1.37
iter:   6 13:57:58  -193.070017  -1.82  -1.71
iter:   7 14:01:05  -189.114167  -2.18  -1.78
iter:   8 14:04:13  -186.670360  -2.13  -1.84
iter:   9 14:07:17  -187.959027  -2.25  -1.96
iter:  10 14:10:25  -185.642434  -2.38  -1.99
iter:  11 14:13:35  -185.481783  -3.22  -2.13
iter:  12 14:16:43  -185.347005c -3.21  -2.16
iter:  13 14:19:49  -185.097471c -2.99  -2.24
iter:  14 14:23:04  -185.009556c -3.10  -2.37
iter:  15 14:26:28  -185.052699c -3.51  -2.55
iter:  16 14:29:53  -184.974614c -3.77  -2.58
iter:  17 14:33:24  -184.927558c -4.01  -2.66
iter:  18 14:36:41  -184.912182c -4.06  -2.83
iter:  19 14:40:32  -184.901111c -4.45  -2.91
iter:  20 14:43:59  -184.894926c -4.62  -3.06
iter:  21 14:47:31  -184.898704c -4.76  -3.15
iter:  22 14:51:03  -184.894850c -5.01  -3.21
iter:  23 14:54:32  -184.892630c -4.91  -3.20
iter:  24 14:57:56  -184.889251c -5.29  -3.35
iter:  25 15:01:15  -184.891623c -5.54  -3.46
iter:  26 15:04:30  -184.890079c -5.98  -3.46
iter:  27 15:07:46  -184.891191c -5.91  -3.52
iter:  28 15:10:56  -184.889852c -5.69  -3.54
iter:  29 15:14:13  -184.890833c -6.14  -3.58
iter:  30 15:17:26  -184.890033c -6.27  -3.64
iter:  31 15:20:45  -184.890949c -6.51  -3.72
iter:  32 15:24:06  -184.890251c -6.43  -3.77
iter:  33 15:27:25  -184.890593c -6.68  -3.83
iter:  34 15:30:44  -184.890200c -6.49  -3.95
iter:  35 15:34:03  -184.890980c -6.54  -3.94
iter:  36 15:37:22  -184.890034c -6.50  -4.01c
iter:  37 15:40:40  -184.890341c -6.87  -4.16c
iter:  38 15:43:57  -184.889962c -7.24  -4.31c
iter:  39 15:47:17  -184.890004c -7.65c -4.31c

Converged after 39 iterations.

Dipole moment: (-25.986667, 2.669915, -0.023267) |e|*Ang

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

Kinetic:       -310.716585
Potential:      +41.873272
External:        +0.000000
XC:             +89.924285
Entropy (-ST):   -3.471728
Local:           -4.235112
--------------------------
Free energy:   -186.625868
Extrapolated:  -184.890004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44065    1.46368
  0   476     -0.42335    1.39310
  0   477     -0.40521    1.31382
  0   478     -0.39026    1.24496

  1   475     -0.37214    1.15808
  1   476     -0.35925    1.09470
  1   477     -0.33498    0.97360
  1   478     -0.32345    0.91617


Fermi level: -0.34026

No gap

Forces in eV/Ang:
  0 Pd   -0.08753    0.12829    0.08247
  1 Pd   -0.00383    0.00135    0.13614
  2 Pd   -0.01963    0.32916   -0.10399
  3 Pd    0.00499   -0.01060    0.12016
  4 Pd   -0.00355    0.07203   -0.13673
  5 Pd   -0.09732    0.32146   -0.10117
  6 Pd   -0.01979    0.00714    0.04024
  7 Pd   -0.05107    0.20440    0.06068
  8 Pd   -0.06147   -0.05133   -0.29397
  9 Pd   -0.06289    0.02809   -0.41502
 10 Au   -0.11856    0.36845   -0.22373
 11 Pd    0.01712   -0.15219   -0.35678
 12 Au    0.18652   -0.15003    0.58913
 13 Pd    0.15320   -0.04642    0.11174
 14 Au   -0.02244    0.01790    0.47781
 15 Pd   -0.00907   -0.07161    0.10644
 16 Pd   -0.00425    0.00814    0.14177
 17 Pd   -0.11309   -0.00604    0.07462
 18 Pd   -0.07431   -0.10890    0.08499
 19 Au   -0.31782   -0.07480   -0.64653
 20 Au   -0.24088    0.33011    0.24256
 21 Pd   -0.20103   -0.34028    0.07673
 22 Pd   -0.21546    0.00711    0.03490
 23 Pd   -0.02325   -0.02489    0.07680
 24 Pd   -0.11216   -0.03039   -0.26881
 25 Pd    0.08625    0.13287   -0.08857
 26 Au    0.01220    0.04762   -0.03942
 27 Pd   -0.25152    0.03322    0.07916
 28 Au   -0.12760   -0.07075    0.75551
 29 Pd    0.05984    0.03665    0.07143
 30 Pd    0.02926   -0.10095    0.00743
 31 Pd    0.00690    0.15577    0.10160
 32 Pd    0.08421    0.23215   -0.06792
 33 Pd   -0.00769    0.03079    0.11824
 34 Pd    0.03544   -0.01176    0.09879
 35 Pd    0.00752    0.03016    0.11769
 36 Pd    0.00173    0.00050    0.00574
 37 Pd    0.01381    0.10606   -0.13021
 38 Pd    0.02661   -0.02205    0.01210
 39 Pd    0.15044    0.22915   -0.26209
 40 Pd    0.17884    0.30975   -0.12292
 41 Pd    0.16039   -0.21274   -0.23924
 42 Pd   -0.03322    0.21353   -0.37947
 43 Pd   -0.12192    0.06434   -0.40452
 44 Au   -0.09130    0.17235    0.44352
 45 Au    0.00419   -0.01153    0.44079
 46 Pd   -0.04710    0.09925   -0.03820
 47 Pd   -0.16034    0.01994   -0.02436
 48 Pd    0.00394   -0.26009    0.04103
 49 Au    0.20416   -0.15345   -0.82618
 50 Pd    0.07754   -0.14350    0.06181
 51 Pd    0.20034   -0.05473   -0.06528
 52 Pd    0.17762   -0.08659   -0.27238
 53 Pd    0.11639   -0.18045    0.05462
 54 Au    0.29506    0.00071   -0.00685
 55 Pd    0.10148   -0.51173    0.08287
 56 Pd    0.10198   -0.23949    0.05410
 57 Au    0.14630   -0.23559   -0.01512
 58 Pd   -0.01888   -0.18232   -0.23993
 59 Au    0.08707   -0.08422   -0.21379
 60 Au    0.02335   -0.09669    0.59999
 61 Pd   -0.04755    0.00617    0.10446
 62 Pd    0.02525    0.09652    0.19992
 63 Pd   -0.02480   -0.11447    0.07926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693519    0.012829   10.008247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120653    2.457507   10.013614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537838    0.032916    9.989601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959064    2.456312   10.012016    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376974    3.283699   12.303160    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948833    0.851270   12.306715    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537821    3.277210   12.320857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115929    0.839564   12.322901    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533653    1.633115   14.604269    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952276    4.098429   14.592163    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365474    1.675093   14.611292    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797806    4.080401   14.597987    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.233510    4.899741   17.009411    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811413    2.452730   16.961672    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375085    4.916534   16.998279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957658    2.450211   16.961141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539376    4.915558   10.014177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947256    7.371512   10.007462    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369898    4.903855   10.008499    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.764312    7.364636    9.935347    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.190771    8.224251   12.341088    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775991    5.699840   12.324505    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355784    8.191951   12.320322    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956240    5.731379   12.324513    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366113    6.549953   14.606785    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804719    9.023651   14.624808    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216078    6.557754   14.629723    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.608470    9.013686   14.641581    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364570   -0.007075   17.026049    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639607    7.375781   16.957641    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542727   -0.010095   16.951241    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796784    7.387694   16.960657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385750    0.023215    9.993208    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795325    2.460451   10.011824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868287   -0.001176   10.009879    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284260    2.460388   10.011769    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702445    3.276546   12.317407    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284888    0.829730   12.303812    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217519    3.274291   12.318042    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811137    0.842039   12.290623    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232742    1.669223   14.621373    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649662    4.074346   14.609741    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698950    1.659601   14.595718    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108844    4.102054   14.593213    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.530671    4.931979   16.994850    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121456    2.456219   16.994577    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697562    4.924669   16.946678    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267474    2.459366   16.948061    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215253    4.888735   10.004103    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654039    7.356771    9.917382    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710025    4.900394   10.006181    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141070    7.366643    9.993472    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557562    8.182581   12.289595    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132675    5.715823   12.322295    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.081893    8.191311   12.316148    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643770    5.682695   12.325119    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062585    6.529043   14.639075    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.485781    8.986806   14.632153    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537912    6.534760   14.609673    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967272    9.001942   14.612286    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704606   -0.009669   17.010497    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953810    7.372733   16.960943    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867268    0.009652   16.970490    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118556    7.360669   16.958424    ( 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 15:52:00  -206.379675  -1.37
iter:   2 15:55:14  -243.400184  -1.05  -1.65
iter:   3 15:58:29  -189.440898  -1.68  -1.47
iter:   4 16:01:46  -186.128348  -2.39  -2.07
iter:   5 16:05:02  -185.669487  -3.03  -2.31
iter:   6 16:08:18  -185.627115  -3.06  -2.43
iter:   7 16:11:36  -185.367861c -3.66  -2.40
iter:   8 16:14:57  -185.308458c -3.54  -2.62
iter:   9 16:18:14  -185.270767c -3.60  -2.74
iter:  10 16:21:35  -185.261283c -4.32  -2.94
iter:  11 16:24:54  -185.259142c -4.81  -3.03
iter:  12 16:28:17  -185.254038c -4.82  -3.06
iter:  13 16:31:38  -185.256285c -4.59  -3.17
iter:  14 16:34:54  -185.264152c -4.84  -3.16
iter:  15 16:38:06  -185.250730c -5.10  -3.19
iter:  16 16:41:22  -185.250273c -5.48  -3.39
iter:  17 16:44:37  -185.249594c -5.62  -3.40
iter:  18 16:47:53  -185.248812c -5.51  -3.53
iter:  19 16:51:09  -185.248607c -5.65  -3.57
iter:  20 16:54:23  -185.252664c -5.52  -3.59
iter:  21 16:57:34  -185.248413c -5.87  -3.58
iter:  22 17:00:49  -185.248480c -6.06  -3.80
iter:  23 17:04:03  -185.249064c -6.00  -3.96
iter:  24 17:07:21  -185.248736c -6.71  -4.14c
iter:  25 17:10:36  -185.248752c -6.97  -4.23c
iter:  26 17:13:53  -185.249189c -6.97  -4.26c
iter:  27 17:17:10  -185.248666c -7.17  -4.20c
iter:  28 17:20:35  -185.248887c -7.09  -4.31c
iter:  29 17:23:57  -185.249011c -7.30  -4.46c
iter:  30 17:27:10  -185.248879c -7.48c -4.54c

Converged after 30 iterations.

Dipole moment: (-29.605293, 1.124013, -0.038034) |e|*Ang

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

Kinetic:       -326.779687
Potential:      +55.196703
External:        +0.000000
XC:             +92.357977
Entropy (-ST):   -3.483200
Local:           -4.282271
--------------------------
Free energy:   -186.990479
Extrapolated:  -185.248879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44417    1.44775
  0   476     -0.43268    1.40064
  0   477     -0.41019    1.30222
  0   478     -0.38905    1.20339

  1   475     -0.38018    1.16049
  1   476     -0.36540    1.08777
  1   477     -0.34594    0.99073
  1   478     -0.33201    0.92124


Fermi level: -0.34780

No gap

Forces in eV/Ang:
  0 Pd   -0.01435    0.04591    0.06767
  1 Pd    0.00242    0.02974    0.07923
  2 Pd   -0.01266    0.01506   -0.01040
  3 Pd   -0.01333    0.04837    0.01624
  4 Pd   -0.02712    0.02331   -0.16303
  5 Pd    0.03989    0.03235   -0.07894
  6 Pd   -0.01807    0.02408   -0.05804
  7 Pd   -0.08550    0.09297   -0.05520
  8 Pd   -0.10312    0.07246    0.03394
  9 Pd   -0.09183    0.08188    0.05565
 10 Au    0.05431   -0.17712    0.10139
 11 Pd    0.07176    0.08726    0.10999
 12 Au    0.00446    0.00612    0.17570
 13 Pd   -0.00615   -0.03653   -0.01903
 14 Au    0.04010   -0.01486    0.10560
 15 Pd   -0.01704    0.00917   -0.04650
 16 Pd    0.01448   -0.02037    0.08476
 17 Pd   -0.03298   -0.03778   -0.00762
 18 Pd   -0.06607   -0.04577    0.01942
 19 Au    0.02416   -0.00862   -0.19701
 20 Au    0.04198   -0.08927   -0.40960
 21 Pd    0.00621    0.05106   -0.12488
 22 Pd    0.04418   -0.03045   -0.15582
 23 Pd   -0.01410   -0.01617   -0.06665
 24 Pd    0.01051   -0.08189    0.04736
 25 Pd   -0.17161    0.13756    0.14501
 26 Au   -0.00838   -0.18667    0.11393
 27 Pd    0.17628    0.10770    0.09027
 28 Au    0.03341    0.02054    0.23713
 29 Pd    0.00663   -0.02416    0.03033
 30 Pd   -0.01852    0.00221    0.00461
 31 Pd    0.01244   -0.01526   -0.02351
 32 Pd    0.00750    0.05079   -0.01658
 33 Pd    0.00760    0.04326    0.00625
 34 Pd    0.02570    0.00638   -0.00137
 35 Pd    0.00357    0.02126    0.05486
 36 Pd    0.02674   -0.04160   -0.12732
 37 Pd   -0.00657    0.03883   -0.05555
 38 Pd    0.01966   -0.04035   -0.05527
 39 Pd    0.05113    0.04850    0.01509
 40 Pd   -0.00294   -0.05340   -0.03283
 41 Pd   -0.03168    0.01433    0.06002
 42 Pd    0.04624   -0.02915    0.07616
 43 Pd    0.04723   -0.06883    0.05914
 44 Au   -0.02488   -0.02045    0.11540
 45 Au   -0.02511    0.01293    0.09718
 46 Pd    0.00185   -0.02570   -0.06284
 47 Pd    0.03819   -0.04653   -0.05635
 48 Pd   -0.01292   -0.04769    0.04576
 49 Au   -0.03549   -0.00641   -0.20323
 50 Pd    0.06527   -0.06885    0.03395
 51 Pd    0.05712   -0.04456   -0.05160
 52 Pd    0.04665   -0.01420   -0.10384
 53 Pd    0.02880   -0.02637   -0.07533
 54 Au   -0.13717   -0.04493   -0.13790
 55 Pd   -0.01338    0.05977   -0.09918
 56 Pd   -0.02413   -0.04700   -0.00177
 57 Au   -0.05957    0.15971    0.13659
 58 Pd    0.02150   -0.12271   -0.00955
 59 Au    0.05983    0.10452    0.11999
 60 Au   -0.03246    0.03028    0.19394
 61 Pd   -0.02916    0.02659   -0.03645
 62 Pd   -0.00454    0.02085    0.00156
 63 Pd   -0.00418    0.00754    0.03160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690463    0.019943   10.016863    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120843    2.460682   10.024396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536152    0.040287    9.986675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957740    2.461250   10.015844    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374038    3.287432   12.283490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951351    0.860336   12.296578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535560    3.279887   12.315414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105976    0.852999   12.318118    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521650    1.639891   14.602706    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941445    4.107596   14.590777    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369147    1.662793   14.618108    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805709    4.086974   14.603380    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.237255    4.897758   17.038360    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813449    2.448045   16.961617    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378940    4.915274   17.017849    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955693    2.449926   16.958083    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540835    4.913543   10.025643    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941777    7.367404   10.007964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361595    4.897095   10.012047    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.761295    7.362410    9.903132    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.190992    8.220586   12.301952    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.773121    5.699279   12.312622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356683    8.188850   12.304427    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954338    5.729229   12.318799    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365259    6.540744   14.607086    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788053    9.040556   14.638617    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215404    6.538815   14.641101    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622732    9.025678   14.652532    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365871   -0.006141   17.064426    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641360    7.373864   16.962107    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541278   -0.011631   16.951859    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798222    7.388810   16.959949    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388022    0.032668    9.990260    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795995    2.465575   10.014561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871632   -0.000706   10.011467    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284770    2.463169   10.019646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705308    3.272148   12.304019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284435    0.835705   12.295642    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220069    3.269629   12.312400    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.819194    0.851198   12.287623    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.235568    1.669000   14.615738    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649119    4.072132   14.611902    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703266    1.660259   14.597128    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111708    4.095891   14.592381    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526433    4.932836   17.014857    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.118869    2.457387   17.012607    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696931    4.923688   16.939350    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268706    2.454787   16.941664    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213953    4.879119   10.009670    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.653862    7.353399    9.881356    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718301    4.890582   10.010862    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150637    7.360962    9.986860    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565621    8.179558   12.273815    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137768    5.709864   12.315272    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.072539    8.186563   12.301419    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644133    5.680048   12.316066    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061818    6.519862   14.639836    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482038    8.999591   14.646358    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539859    6.518561   14.604451    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.975138    9.011537   14.621248    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701577   -0.008157   17.041570    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949886    7.375659   16.958915    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867230    0.013555   16.974162    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117678    7.359459   16.963162    ( 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 17:31:58  -189.878767  -2.09
iter:   2 17:35:12  -208.027624  -1.64  -2.00
iter:   3 17:38:25  -186.661192  -2.19  -1.69
iter:   4 17:41:48  -185.467493  -2.86  -2.34
iter:   5 17:45:11  -185.370784  -3.59  -2.74
iter:   6 17:48:33  -185.364568c -3.73  -2.88
iter:   7 17:51:58  -185.333752c -4.38  -2.87
iter:   8 17:55:21  -185.326205c -4.40  -3.09
iter:   9 17:58:43  -185.317583c -4.59  -3.15
iter:  10 18:02:04  -185.318534c -5.24  -3.38
iter:  11 18:05:29  -185.315705c -5.47  -3.39
iter:  12 18:08:55  -185.318242c -5.68  -3.50
iter:  13 18:12:19  -185.314719c -5.19  -3.49
iter:  14 18:15:46  -185.315423c -5.91  -3.72
iter:  15 18:19:14  -185.314815c -6.20  -3.86
iter:  16 18:22:38  -185.314994c -6.14  -3.80
iter:  17 18:26:00  -185.314571c -6.16  -4.05c
iter:  18 18:29:26  -185.315360c -6.27  -4.02c
iter:  19 18:32:52  -185.314671c -6.84  -4.16c
iter:  20 18:36:17  -185.314834c -7.01  -4.31c
iter:  21 18:39:42  -185.314681c -7.30  -4.46c
iter:  22 18:43:06  -185.314819c -7.21  -4.47c
iter:  23 18:46:28  -185.314736c -7.70c -4.60c

Converged after 23 iterations.

Dipole moment: (-28.874166, 1.006045, -0.046335) |e|*Ang

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

Kinetic:       -332.147443
Potential:      +59.633451
External:        +0.000000
XC:             +93.250252
Entropy (-ST):   -3.489203
Local:           -4.306395
--------------------------
Free energy:   -187.059338
Extrapolated:  -185.314736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44777    1.44492
  0   476     -0.43894    1.40882
  0   477     -0.41452    1.30235
  0   478     -0.38896    1.18223

  1   475     -0.38421    1.15918
  1   476     -0.36843    1.08149
  1   477     -0.35111    0.99507
  1   478     -0.33579    0.91863


Fermi level: -0.35210

No gap

Forces in eV/Ang:
  0 Pd    0.01146    0.00261    0.00002
  1 Pd    0.02118    0.01217   -0.02620
  2 Pd   -0.01024   -0.00504   -0.04721
  3 Pd   -0.02965    0.02403   -0.06471
  4 Pd   -0.00004   -0.00891    0.08014
  5 Pd    0.01217   -0.03697    0.02605
  6 Pd    0.01343    0.00153    0.00888
  7 Pd    0.00900   -0.05117    0.00827
  8 Pd   -0.00068    0.03995    0.03223
  9 Pd    0.03861   -0.04848    0.08023
 10 Au    0.00140    0.02098    0.03018
 11 Pd   -0.02915   -0.01530    0.07473
 12 Au   -0.01209   -0.00428    0.12179
 13 Pd   -0.01526   -0.00392   -0.01853
 14 Au    0.00732   -0.01524    0.04109
 15 Pd   -0.01337    0.02145   -0.05241
 16 Pd    0.01206   -0.02126   -0.01124
 17 Pd    0.02984   -0.03446   -0.07618
 18 Pd   -0.02618    0.02208   -0.06161
 19 Au    0.01409   -0.01552   -0.15173
 20 Au    0.00733   -0.05785   -0.02936
 21 Pd    0.04226    0.08477   -0.06057
 22 Pd    0.07719   -0.01370   -0.03446
 23 Pd    0.02427    0.00435   -0.02002
 24 Pd    0.02363   -0.00659    0.02908
 25 Pd    0.04291   -0.04139   -0.04716
 26 Au    0.00277    0.09062   -0.05086
 27 Pd   -0.01292   -0.03575   -0.05143
 28 Au    0.01875    0.01135    0.16603
 29 Pd    0.00104   -0.01141    0.01767
 30 Pd   -0.00877    0.02044    0.01710
 31 Pd   -0.00333   -0.02558   -0.01822
 32 Pd    0.00681   -0.00340   -0.01537
 33 Pd    0.01338    0.01000   -0.05611
 34 Pd   -0.00087    0.01379   -0.04196
 35 Pd   -0.00510    0.00789   -0.03407
 36 Pd   -0.01385    0.02111    0.02381
 37 Pd   -0.00199   -0.02919    0.04985
 38 Pd   -0.00099    0.02450    0.03155
 39 Pd   -0.01611   -0.05793    0.05925
 40 Pd   -0.00705   -0.03687   -0.01724
 41 Pd   -0.01221    0.00011    0.01902
 42 Pd   -0.00356    0.00493    0.09665
 43 Pd    0.00251   -0.05389    0.07216
 44 Au    0.01309   -0.02621    0.06158
 45 Au   -0.01218    0.00410    0.05871
 46 Pd    0.00717   -0.03778   -0.02629
 47 Pd    0.03389   -0.02553   -0.03148
 48 Pd   -0.00453    0.01866   -0.00811
 49 Au   -0.00016   -0.01261   -0.13907
 50 Pd    0.02155    0.00749   -0.02381
 51 Pd   -0.02817   -0.01838   -0.05336
 52 Pd   -0.05339    0.03512    0.09961
 53 Pd   -0.03773    0.03535   -0.01000
 54 Au   -0.03965   -0.00492   -0.03292
 55 Pd   -0.02404    0.08705   -0.05851
 56 Pd    0.00097    0.04750   -0.06247
 57 Au    0.00725   -0.02103   -0.00991
 58 Pd   -0.02572    0.06400    0.01894
 59 Au   -0.03518    0.00110    0.01597
 60 Au   -0.02253    0.02266    0.14460
 61 Pd   -0.01551   -0.00184   -0.03984
 62 Pd   -0.00339    0.00076    0.01465
 63 Pd    0.00154    0.01736    0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690596    0.022788   10.019765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123310    2.463066   10.025117    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534406    0.042846    9.980109    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953954    2.465511   10.009956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373108    3.287763   12.286149    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953282    0.859758   12.296129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536336    3.280917   12.314829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.103764    0.851871   12.317720    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517666    1.646440   14.605157    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942309    4.104996   14.598458    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370156    1.662274   14.623119    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804894    4.086898   14.612699    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.237515    4.896270   17.062798    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812729    2.446016   16.959765    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380923    4.913184   17.029862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953530    2.452106   16.951411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542657    4.910506   10.028300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943187    7.362170    9.999610    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355824    4.897229   10.006336    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.761160    7.359754    9.874111    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.191290    8.213667   12.286980    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776542    5.707925   12.302185    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365235    8.186334   12.295613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956456    5.728992   12.314921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367407    6.537037   14.609822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787961    9.041447   14.637324    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215541    6.543363   14.638751    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625080    9.025428   14.650282    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.368096   -0.004732   17.097281    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642177    7.372055   16.965700    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539898   -0.010032   16.954024    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798309    7.386630   16.957904    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389722    0.035819    9.987412    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797713    2.468396   10.009307    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872668    0.000985   10.007422    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284366    2.465016   10.018515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704626    3.273184   12.302568    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284101    0.834507   12.298452    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220819    3.270913   12.314270    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.820251    0.848024   12.292789    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236097    1.665501   14.611699    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647961    4.070917   14.614145    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704124    1.661566   14.607647    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112583    4.087974   14.599340    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526372    4.930546   17.029258    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116680    2.458191   17.026056    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697435    4.919319   16.933963    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272557    2.450490   16.936009    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213039    4.877589   10.010588    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654302    7.350519    9.852137    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723543    4.888010   10.009761    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150915    7.356951    9.978537    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.562490    8.182405   12.279571    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135346    5.711583   12.312073    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065832    8.184520   12.293040    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641757    5.687870   12.306765    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061946    6.521813   14.633078    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482064    9.000591   14.649628    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537483    6.520347   14.604377    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973799    9.014449   14.625332    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.698118   -0.005341   17.069303    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946769    7.376379   16.953995    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866894    0.015105   16.977487    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117517    7.360775   16.964940    ( 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 18:51:11  -185.806633  -2.75
iter:   2 18:54:27  -186.421726  -2.80  -2.46
iter:   3 18:57:43  -185.826036  -3.09  -2.32
iter:   4 19:01:01  -185.356550  -4.03  -2.49
iter:   5 19:04:20  -185.351170c -4.59  -3.19
iter:   6 19:07:42  -185.347934c -4.87  -3.25
iter:   7 19:11:10  -185.345627c -5.09  -3.38
iter:   8 19:14:37  -185.344947c -5.34  -3.54
iter:   9 19:18:05  -185.344511c -5.84  -3.63
iter:  10 19:21:30  -185.347610c -5.87  -3.70
iter:  11 19:25:01  -185.343987c -5.77  -3.59
iter:  12 19:28:26  -185.344612c -6.18  -3.77
iter:  13 19:31:56  -185.344440c -6.43  -3.98
iter:  14 19:35:19  -185.344345c -6.84  -4.04c
iter:  15 19:38:48  -185.344224c -6.95  -4.11c
iter:  16 19:42:18  -185.344758c -6.83  -4.15c
iter:  17 19:45:45  -185.343996c -6.84  -4.10c
iter:  18 19:49:11  -185.344287c -7.08  -4.24c
iter:  19 19:52:41  -185.344183c -7.27  -4.35c
iter:  20 19:56:05  -185.344148c -7.22  -4.47c
iter:  21 19:59:31  -185.344105c -7.54c -4.57c

Converged after 21 iterations.

Dipole moment: (-29.378442, -0.007346, -0.049552) |e|*Ang

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

Kinetic:       -337.803398
Potential:      +64.358737
External:        +0.000000
XC:             +94.154938
Entropy (-ST):   -3.486548
Local:           -4.311108
--------------------------
Free energy:   -187.087379
Extrapolated:  -185.344105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45197    1.44546
  0   476     -0.44398    1.41289
  0   477     -0.41896    1.30404
  0   478     -0.39197    1.17716

  1   475     -0.38819    1.15874
  1   476     -0.37186    1.07833
  1   477     -0.35481    0.99321
  1   478     -0.33957    0.91721


Fermi level: -0.35617

No gap

Forces in eV/Ang:
  0 Pd    0.00792   -0.01567   -0.02220
  1 Pd    0.00613   -0.00348   -0.03931
  2 Pd    0.00591   -0.01905   -0.04368
  3 Pd    0.00166   -0.00601   -0.04531
  4 Pd    0.02714   -0.00080    0.06620
  5 Pd   -0.01203   -0.03363    0.02509
  6 Pd    0.01613   -0.00359    0.04129
  7 Pd    0.03900   -0.05115    0.03348
  8 Pd    0.02281   -0.02307    0.02000
  9 Pd    0.03030    0.00202    0.05240
 10 Au   -0.01283   -0.01985    0.02105
 11 Pd   -0.00138    0.02007    0.03872
 12 Au    0.00221    0.00287    0.03789
 13 Pd   -0.00101    0.00211    0.00643
 14 Au   -0.00737    0.00051    0.02378
 15 Pd   -0.00642   -0.00253   -0.00779
 16 Pd   -0.00014    0.00011   -0.03926
 17 Pd    0.00963    0.00646   -0.04098
 18 Pd    0.01036    0.01074   -0.05468
 19 Au    0.01519    0.00341   -0.10618
 20 Au    0.00922    0.00090   -0.01487
 21 Pd    0.01133    0.02799   -0.02222
 22 Pd    0.01435   -0.01766   -0.00316
 23 Pd    0.01955    0.02369    0.03100
 24 Pd    0.00398    0.00904   -0.00299
 25 Pd    0.03385   -0.03154   -0.02793
 26 Au    0.01230    0.03463   -0.02268
 27 Pd   -0.01847   -0.00870   -0.01397
 28 Au   -0.01161   -0.00332    0.05842
 29 Pd    0.00349    0.00174   -0.00501
 30 Pd    0.00288    0.00717   -0.00214
 31 Pd   -0.01109   -0.00103   -0.01179
 32 Pd    0.00169   -0.00962   -0.01296
 33 Pd   -0.00657   -0.00114   -0.01882
 34 Pd   -0.00648   -0.00970   -0.01545
 35 Pd   -0.00051    0.00060   -0.03218
 36 Pd   -0.01791    0.02267    0.06067
 37 Pd    0.00922   -0.03123    0.03976
 38 Pd   -0.02556    0.03531    0.03446
 39 Pd   -0.03325   -0.03911    0.01160
 40 Pd   -0.01660   -0.00642    0.00590
 41 Pd   -0.03807    0.04828    0.00302
 42 Pd   -0.00066   -0.03183    0.06413
 43 Pd    0.00648    0.01815    0.04030
 44 Au    0.01556    0.00631    0.01811
 45 Au    0.00974   -0.01289    0.05504
 46 Pd   -0.00236   -0.00633   -0.01284
 47 Pd   -0.00898    0.00210    0.00433
 48 Pd   -0.00193    0.02535   -0.03582
 49 Au    0.00584    0.00498   -0.09315
 50 Pd   -0.00411    0.02305   -0.04312
 51 Pd   -0.01894    0.00944   -0.02968
 52 Pd   -0.02268    0.00785    0.03268
 53 Pd   -0.02033    0.02879    0.02491
 54 Au   -0.00370    0.01193   -0.03609
 55 Pd   -0.01297    0.04671   -0.03738
 56 Pd   -0.00349    0.02993   -0.04010
 57 Au   -0.04998   -0.02429    0.01152
 58 Pd   -0.01188    0.01658    0.02099
 59 Au    0.03835   -0.02713    0.00344
 60 Au    0.00753   -0.02984    0.05976
 61 Pd   -0.00003   -0.01230   -0.02005
 62 Pd   -0.00944   -0.00606    0.02547
 63 Pd   -0.00700    0.00214   -0.00462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691301    0.022954   10.019168    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125454    2.464202   10.021170    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534279    0.042428    9.969213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952312    2.467411   10.000613    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376657    3.288606   12.294163    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952605    0.855888   12.297937    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538902    3.281342   12.320386    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107220    0.845720   12.322186    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517166    1.646832   14.609180    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945425    4.106230   14.610229    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369191    1.656100   14.630276    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806042    4.091659   14.624360    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238871    4.895639   17.086254    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812734    2.444460   16.960073    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381370    4.912098   17.043484    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951077    2.452537   16.946572    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543738    4.908774   10.025348    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944197    7.360105    9.989197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353250    4.897597    9.995412    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.762927    7.358677    9.836385    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.192962    8.210121   12.269504    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779254    5.716180   12.291339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371494    8.181583   12.287806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960258    5.732422   12.317265    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368791    6.534945   14.610491    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790029    9.040227   14.635035    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.217539    6.547058   14.636375    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626017    9.026480   14.649363    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367341   -0.004500   17.129955    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643520    7.371160   16.967400    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539480   -0.008491   16.954734    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796786    7.385801   16.954898    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391262    0.037683    9.983326    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797487    2.470549   10.004484    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872759    0.000174   10.003433    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284219    2.466532   10.014334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701927    3.276508   12.309285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285422    0.830039   12.304573    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217381    3.276419   12.319679    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.816883    0.842099   12.296256    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234182    1.662940   14.609689    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640941    4.078022   14.616033    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705317    1.656944   14.623249    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114651    4.086298   14.608875    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.528029    4.930860   17.043038    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.116820    2.456609   17.045243    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697102    4.916172   16.927851    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272926    2.447995   16.932894    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212035    4.879044   10.006150    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655497    7.349339    9.815649    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726941    4.888615   10.003028    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.149976    7.355559    9.968456    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559111    8.184277   12.284063    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132005    5.715845   12.313387    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.060344    8.184619   12.280090    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638642    5.698435   12.294465    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061270    6.525648   14.623553    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472836    8.999645   14.656094    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534867    6.520331   14.606690    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.981457    9.013191   14.629581    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697242   -0.008871   17.098353    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944547    7.375250   16.948061    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865151    0.015628   16.984091    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116063    7.361408   16.965984    ( 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 20:04:26  -186.014407  -2.61
iter:   2 20:07:54  -187.236832  -2.66  -2.39
iter:   3 20:11:17  -185.866713  -2.93  -2.23
iter:   4 20:14:42  -185.383088  -3.81  -2.47
iter:   5 20:18:04  -185.372064  -4.40  -3.08
iter:   6 20:21:26  -185.365531c -4.66  -3.11
iter:   7 20:24:45  -185.363655c -4.82  -3.25
iter:   8 20:28:02  -185.360922c -5.06  -3.42
iter:   9 20:31:18  -185.362172c -5.66  -3.51
iter:  10 20:34:34  -185.360357c -5.84  -3.56
iter:  11 20:37:48  -185.360817c -5.47  -3.56
iter:  12 20:41:03  -185.360145c -5.98  -3.85
iter:  13 20:44:18  -185.360686c -6.25  -3.92
iter:  14 20:47:32  -185.359872c -6.32  -3.98
iter:  15 20:50:48  -185.360551c -6.28  -4.09c
iter:  16 20:54:02  -185.359809c -6.71  -4.10c
iter:  17 20:57:19  -185.359963c -6.91  -4.36c
iter:  18 21:00:36  -185.359866c -7.22  -4.47c
iter:  19 21:03:55  -185.359926c -7.60c -4.61c

Converged after 19 iterations.

Dipole moment: (-28.671758, -0.415081, -0.048804) |e|*Ang

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

Kinetic:       -344.030733
Potential:      +69.447445
External:        +0.000000
XC:             +95.269883
Entropy (-ST):   -3.480849
Local:           -4.306096
--------------------------
Free energy:   -187.100351
Extrapolated:  -185.359926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45766    1.44731
  0   476     -0.45007    1.41645
  0   477     -0.42448    1.30539
  0   478     -0.39694    1.17588

  1   475     -0.39334    1.15842
  1   476     -0.37592    1.07251
  1   477     -0.35948    0.99045
  1   478     -0.34512    0.91884


Fermi level: -0.36139

No gap

Forces in eV/Ang:
  0 Pd    0.00528   -0.01183   -0.01373
  1 Pd   -0.01264   -0.01465    0.01766
  2 Pd    0.01360   -0.01119   -0.02188
  3 Pd    0.02017   -0.02114    0.02522
  4 Pd    0.00679    0.00162    0.01486
  5 Pd   -0.01623    0.01045   -0.00939
  6 Pd    0.00622    0.00488    0.01574
  7 Pd    0.01419    0.01022    0.00477
  8 Pd    0.01660   -0.02494    0.01156
  9 Pd    0.02020    0.00590    0.00265
 10 Au   -0.00302    0.01743    0.00118
 11 Pd   -0.01096    0.00786    0.00095
 12 Au   -0.00204    0.01706   -0.02988
 13 Pd   -0.00113    0.00599    0.01789
 14 Au    0.00069    0.00944    0.00664
 15 Pd    0.00727   -0.01409    0.03703
 16 Pd   -0.00667    0.01505   -0.00187
 17 Pd   -0.00408    0.02421    0.01175
 18 Pd    0.02401    0.00136    0.00113
 19 Au    0.00152    0.01468   -0.03090
 20 Au    0.00030    0.01310   -0.00014
 21 Pd   -0.01415   -0.01703    0.00744
 22 Pd   -0.02512   -0.00351   -0.00129
 23 Pd   -0.01218   -0.00228    0.00714
 24 Pd    0.01211    0.01346   -0.01632
 25 Pd    0.03557   -0.03570   -0.00985
 26 Au    0.00191    0.02034   -0.01792
 27 Pd   -0.03590   -0.02131   -0.00151
 28 Au   -0.02006   -0.00831   -0.02450
 29 Pd   -0.00228    0.00653   -0.02481
 30 Pd    0.00566   -0.01354   -0.00644
 31 Pd    0.00029    0.00058   -0.00556
 32 Pd   -0.00814   -0.00667   -0.01757
 33 Pd   -0.00844   -0.01215    0.03271
 34 Pd   -0.00287   -0.00797    0.01840
 35 Pd    0.00378   -0.00852    0.02449
 36 Pd   -0.00285   -0.00845    0.03690
 37 Pd    0.01362    0.01058   -0.00121
 38 Pd   -0.01000    0.00228   -0.00967
 39 Pd   -0.01307    0.00431   -0.02265
 40 Pd   -0.00818   -0.00271    0.01966
 41 Pd   -0.00224    0.01911   -0.01016
 42 Pd    0.00076    0.00559    0.00831
 43 Pd   -0.01014    0.02512    0.00629
 44 Au   -0.00466    0.00760   -0.01114
 45 Au    0.00614   -0.01157    0.02117
 46 Pd    0.00045    0.01575    0.00095
 47 Pd   -0.01896    0.01174    0.02282
 48 Pd    0.00599    0.01000   -0.04079
 49 Au    0.00902    0.01693   -0.03517
 50 Pd   -0.01870    0.01427   -0.01452
 51 Pd    0.00037    0.01878    0.00294
 52 Pd    0.00581   -0.00957   -0.00855
 53 Pd    0.01413   -0.01145    0.00026
 54 Au    0.02090    0.01330   -0.01764
 55 Pd    0.00471   -0.00941   -0.01828
 56 Pd   -0.01426    0.00510   -0.00424
 57 Au    0.01689   -0.02134    0.00550
 58 Pd   -0.00097    0.01261    0.01371
 59 Au   -0.02132   -0.02069    0.00075
 60 Au    0.01302   -0.02979   -0.01768
 61 Pd    0.00875   -0.00907    0.01150
 62 Pd   -0.00183   -0.01847   -0.00822
 63 Pd   -0.01191   -0.01084   -0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691957    0.021790   10.017849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124399    2.462909   10.022695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535564    0.041048    9.966410    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954068    2.465613   10.002358    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377416    3.288742   12.296171    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951181    0.856400   12.297130    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539674    3.281897   12.322069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108682    0.846255   12.322719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518639    1.644766   14.610958    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947637    4.106738   14.611815    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369061    1.657087   14.631209    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804960    4.092830   14.625806    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238519    4.897421   17.084749    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812408    2.444938   16.961643    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.381595    4.912870   17.044743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951607    2.451340   16.949618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543213    4.910045   10.025051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944014    7.362179    9.989478    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355325    4.897859    9.994742    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.763514    7.360055    9.831116    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.193364    8.210540   12.267652    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778346    5.715628   12.291021    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369907    8.180909   12.286847    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959310    5.732334   12.317761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370291    6.536030   14.609349    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793485    9.036562   14.634062    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.217794    6.549322   14.634472    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622944    9.024385   14.649012    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365579   -0.005162   17.129581    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643317    7.371638   16.965093    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539921   -0.009589   16.954217    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796759    7.385536   16.954003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390497    0.036996    9.981348    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796732    2.469538   10.007177    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872497   -0.000554   10.004807    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284563    2.465803   10.016453    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701516    3.275823   12.313094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286797    0.830761   12.304948    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216267    3.276927   12.318973    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.815351    0.841906   12.294686    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233112    1.662024   14.611506    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640199    4.080388   14.615499    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705536    1.657134   14.625652    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113919    4.088252   14.610693    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.527718    4.931311   17.042690    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.117315    2.455452   17.048274    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697214    4.917287   16.927469    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271436    2.448820   16.934782    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212540    4.880302   10.001927    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.656216    7.351017    9.810194    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.725396    4.890073   10.001213    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.149785    7.357230    9.968015    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559225    8.183625   12.283933    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133048    5.715144   12.313212    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.061499    8.185831   12.277381    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638756    5.698891   12.291584    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059699    6.526655   14.622375    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473984    8.997863   14.657120    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534586    6.521838   14.608415    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.979476    9.011359   14.630311    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.698299   -0.011718   17.098434    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945227    7.374340   16.948609    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864855    0.013777   16.983453    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114838    7.360549   16.965510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:08:38  -185.446251  -3.73
iter:   2 21:11:53  -186.240702  -3.26  -2.84
iter:   3 21:15:07  -185.379552  -3.66  -2.36
iter:   4 21:18:23  -185.364066  -4.71  -3.23
iter:   5 21:21:39  -185.363297c -5.46  -3.73
iter:   6 21:24:55  -185.363091c -5.99  -3.75
iter:   7 21:28:10  -185.362946c -6.01  -3.86
iter:   8 21:31:28  -185.362894c -6.25  -4.05c
iter:   9 21:34:44  -185.362834c -6.83  -4.17c
iter:  10 21:38:01  -185.363055c -6.84  -4.25c
iter:  11 21:41:17  -185.362563c -6.74  -4.31c
iter:  12 21:44:29  -185.362963c -7.09  -4.19c
iter:  13 21:47:44  -185.362934c -7.35  -4.46c
iter:  14 21:50:59  -185.362882c -7.73c -4.52c

Converged after 14 iterations.

Dipole moment: (-28.411479, 0.014133, -0.048357) |e|*Ang

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

Kinetic:       -344.421794
Potential:      +69.772351
External:        +0.000000
XC:             +95.351060
Entropy (-ST):   -3.480628
Local:           -4.324184
--------------------------
Free energy:   -187.103196
Extrapolated:  -185.362882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45811    1.44828
  0   476     -0.45050    1.41738
  0   477     -0.42460    1.30496
  0   478     -0.39740    1.17712

  1   475     -0.39353    1.15830
  1   476     -0.37588    1.07128
  1   477     -0.35987    0.99132
  1   478     -0.34559    0.92013


Fermi level: -0.36160

No gap

Forces in eV/Ang:
  0 Pd    0.00590   -0.00337   -0.00490
  1 Pd   -0.00213    0.00393    0.02191
  2 Pd   -0.00033   -0.00128   -0.00737
  3 Pd    0.00059    0.00680    0.02022
  4 Pd   -0.00458    0.00789    0.00121
  5 Pd   -0.00505    0.00184    0.00585
  6 Pd   -0.00228    0.00633    0.00925
  7 Pd   -0.00072    0.00136    0.00890
  8 Pd   -0.00157    0.00527    0.00947
  9 Pd   -0.00628    0.00574    0.00708
 10 Au    0.00039   -0.00595   -0.00476
 11 Pd    0.00512    0.00099   -0.00276
 12 Au   -0.00081    0.00769   -0.02958
 13 Pd    0.00391    0.00184    0.01401
 14 Au   -0.00393    0.00502    0.00400
 15 Pd   -0.00057    0.00286    0.02606
 16 Pd   -0.00021   -0.00499    0.00350
 17 Pd    0.00954    0.00122    0.00906
 18 Pd    0.00718    0.00728    0.01173
 19 Au   -0.00025    0.00140   -0.00269
 20 Au   -0.00547   -0.00003   -0.02544
 21 Pd    0.00050   -0.00376   -0.00809
 22 Pd    0.00027    0.00538    0.00057
 23 Pd   -0.00449   -0.00867   -0.00078
 24 Pd   -0.00221    0.00262   -0.01029
 25 Pd   -0.01751    0.00641   -0.01632
 26 Au   -0.00114   -0.01533   -0.02555
 27 Pd    0.01236    0.00792   -0.02194
 28 Au   -0.00095   -0.00604   -0.02557
 29 Pd    0.00009   -0.00276   -0.00556
 30 Pd   -0.00447   -0.00099    0.00523
 31 Pd    0.00047   -0.00895    0.00521
 32 Pd   -0.00351   -0.00009   -0.01981
 33 Pd   -0.00040   -0.00166    0.01781
 34 Pd    0.00375    0.00550    0.01086
 35 Pd    0.00512   -0.00201    0.02122
 36 Pd    0.00444    0.00357    0.00916
 37 Pd    0.00600    0.00434    0.01419
 38 Pd    0.00132    0.00506    0.00159
 39 Pd   -0.00037    0.00413    0.01062
 40 Pd    0.00380    0.01129    0.00471
 41 Pd   -0.00436   -0.00784   -0.00323
 42 Pd    0.00031   -0.00305    0.00571
 43 Pd    0.00422    0.00050    0.00457
 44 Au    0.00153   -0.00664   -0.01189
 45 Au   -0.00329   -0.00640    0.00441
 46 Pd   -0.00413   -0.00121    0.00413
 47 Pd   -0.00345    0.00293    0.01038
 48 Pd    0.00234    0.01183   -0.01745
 49 Au   -0.00040    0.00242   -0.01364
 50 Pd   -0.00536    0.00149    0.00206
 51 Pd   -0.00043   -0.00075    0.00131
 52 Pd    0.00368   -0.00472   -0.00492
 53 Pd   -0.00043   -0.01041   -0.00129
 54 Au    0.00501    0.00243    0.00472
 55 Pd   -0.00027   -0.00519   -0.01628
 56 Pd   -0.00201   -0.00136   -0.01699
 57 Au   -0.01620    0.00465   -0.01613
 58 Pd    0.00336   -0.01843    0.00222
 59 Au    0.01624    0.00738   -0.01060
 60 Au    0.00287   -0.00134   -0.02722
 61 Pd    0.00598   -0.01279    0.01827
 62 Pd   -0.00030   -0.00067    0.00277
 63 Pd   -0.00859   -0.00564    0.00826

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.055    54.055   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    326.138   326.138   1.1% |
Hamiltonian:                                38.776     0.190   0.0% |
 Atomic:                                     6.383     4.140   0.0% |
  XC Correction:                             2.243     2.243   0.0% |
 Calculate atomic Hamiltonians:             25.026    25.026   0.1% |
 Communicate:                                0.047     0.047   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                                 7.025     7.025   0.0% |
LCAO initialization:                       288.023     0.435   0.0% |
 LCAO eigensolver:                          11.899     0.004   0.0% |
  Calculate projections:                     0.179     0.179   0.0% |
  DenseAtomicCorrection:                     0.167     0.167   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.382     1.382   0.0% |
  Potential matrix:                         10.075    10.075   0.0% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             272.554   272.554   0.9% |
 Set positions (LCAO WFS):                   3.136     0.769   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.740     1.740   0.0% |
  ST tci:                                    0.509     0.509   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.656     0.656   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               29042.172  1332.771   4.5% |-|
 Davidson:                               25079.243  5584.433  18.7% |------|
  Apply H:                                1681.912  1648.842   5.5% |-|
   HMM T:                                   33.070    33.070   0.1% |
  Subspace diag:                          3854.633     0.048   0.0% |
   calc_h_matrix:                         2470.819   793.037   2.7% ||
    Apply H:                              1677.782  1643.386   5.5% |-|
     HMM T:                                 34.396    34.396   0.1% |
   diagonalize:                             69.433    69.433   0.2% |
   rotate_psi:                            1314.332  1314.332   4.4% |-|
  calc. matrices:                         8536.563  5168.516  17.3% |------|
   Apply H:                               3368.047  3301.162  11.1% |---|
    HMM T:                                  66.885    66.885   0.2% |
  diagonalize:                            2831.132  2831.132   9.5% |---|
  rotate_psi:                             2590.570  2590.570   8.7% |--|
 Density:                                 1625.275     0.010   0.0% |
  Atomic density matrices:                   3.719     3.719   0.0% |
  Mix:                                     617.786   617.786   2.1% ||
  Multipole moments:                         0.200     0.200   0.0% |
  Pseudo density:                         1003.559  1003.550   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              903.078     3.460   0.0% |
  Atomic:                                  192.066   144.916   0.5% |
   XC Correction:                           47.150    47.150   0.2% |
  Calculate atomic Hamiltonians:           540.075   540.075   1.8% ||
  Communicate:                               1.580     1.580   0.0% |
  Poisson:                                   2.048     2.048   0.0% |
  XC 3D grid:                              163.849   163.849   0.5% |
 Orthonormalize:                           101.806     0.003   0.0% |
  calc_s_matrix:                            16.806    16.806   0.1% |
  inverse-cholesky:                          1.428     1.428   0.0% |
  projections:                              55.669    55.669   0.2% |
  rotate_psi_s:                             27.899    27.899   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     113.877   113.877   0.4% |
-------------------------------------------------------------------
Total:                                             29863.782 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:51:54 2023
