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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 13:16:41 2023
Arch:   x86_64
Pid:    6175
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: 254.54 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     Pd    PAu    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PAu    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Au    APd    PPd    PPd    Pd               
           Pd    AAu    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Au     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 13:25:14  -240.805173
iter:   2 13:28:21  -223.038942  -1.29  -1.20
iter:   3 13:31:12  -211.223477  -1.44  -1.27
iter:   4 13:34:21  -217.841872  -0.73  -1.34
iter:   5 13:37:29  -195.752635  -1.29  -1.50
iter:   6 13:40:18  -189.653154  -2.02  -1.76
iter:   7 13:42:49  -187.446144  -2.28  -1.83
iter:   8 13:45:22  -186.404839  -2.15  -1.93
iter:   9 13:47:53  -186.210167  -2.63  -2.05
iter:  10 13:50:28  -186.041839c -2.96  -2.11
iter:  11 13:53:04  -187.185980  -2.99  -2.19
iter:  12 13:55:41  -185.804298  -2.84  -2.14
iter:  13 13:58:25  -185.590445  -3.19  -2.35
iter:  14 14:01:10  -185.560877c -3.61  -2.57
iter:  15 14:03:53  -185.522209c -4.08  -2.69
iter:  16 14:06:33  -185.522919c -4.08  -2.77
iter:  17 14:09:12  -185.532256c -3.80  -2.86
iter:  18 14:11:51  -185.498060c -4.44  -2.87
iter:  19 14:14:30  -185.484046c -4.78  -3.02
iter:  20 14:17:09  -185.480782c -4.88  -3.15
iter:  21 14:19:54  -185.482333c -5.01  -3.22
iter:  22 14:22:38  -185.479313c -4.93  -3.28
iter:  23 14:25:20  -185.478957c -5.33  -3.34
iter:  24 14:28:06  -185.482603c -5.36  -3.38
iter:  25 14:30:52  -185.478205c -5.62  -3.33
iter:  26 14:33:39  -185.477532c -5.91  -3.50
iter:  27 14:36:28  -185.478086c -5.88  -3.65
iter:  28 14:39:18  -185.477544c -6.28  -3.73
iter:  29 14:42:08  -185.477371c -6.48  -3.82
iter:  30 14:44:59  -185.477511c -6.03  -3.88
iter:  31 14:47:49  -185.477214c -6.45  -3.90
iter:  32 14:50:36  -185.476897c -6.46  -4.05c
iter:  33 14:53:25  -185.476924c -6.97  -4.26c
iter:  34 14:55:53  -185.476831c -7.18  -4.32c
iter:  35 14:58:41  -185.476790c -7.31  -4.38c
iter:  36 15:01:31  -185.476785c -7.33  -4.42c
iter:  37 15:04:15  -185.476770c -7.61c -4.55c

Converged after 37 iterations.

Dipole moment: (-36.135660, -1.296634, -0.000195) |e|*Ang

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

Kinetic:       -317.499316
Potential:      +46.727280
External:        +0.000000
XC:             +91.246397
Entropy (-ST):   -3.514885
Local:           -4.193688
--------------------------
Free energy:   -187.234212
Extrapolated:  -185.476770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44124    1.45271
  0   476     -0.42289    1.37682
  0   477     -0.40611    1.30269
  0   478     -0.38797    1.21819

  1   475     -0.35806    1.07210
  1   476     -0.34812    1.02251
  1   477     -0.33686    0.96625
  1   478     -0.32818    0.92298


Fermi level: -0.34362

No gap

Forces in eV/Ang:
  0 Pd   -0.10750   -0.06804   -0.02187
  1 Pd    0.07541   -0.20612   -0.21424
  2 Pd   -0.03943   -0.05101   -0.00978
  3 Pd   -0.12582    0.02812    0.02230
  4 Pd   -0.01092    0.03813    0.11980
  5 Pd    0.03870    0.02133    0.21485
  6 Pd    0.30858   -0.18842    0.06649
  7 Au    0.12292   -0.20359   -0.01800
  8 Pd    0.01396    0.01011   -0.02937
  9 Au   -0.16960   -0.09286   -0.22954
 10 Pd   -0.04948   -0.22522   -0.29325
 11 Pd    0.27287    0.11250   -0.41221
 12 Pd    0.11334    0.26372   -0.04872
 13 Au   -0.18726   -0.00797    0.48500
 14 Au    0.03174    0.24025    0.61666
 15 Pd   -0.11512   -0.08995    0.09328
 16 Au    0.44638   -0.24847   -0.66238
 17 Pd    0.22582    0.14725    0.05779
 18 Pd    0.06399    0.12505    0.09986
 19 Pd   -0.00124   -0.03900    0.12790
 20 Pd    0.07057   -0.17015    0.07634
 21 Pd    0.02947    0.05183    0.05809
 22 Pd   -0.09297   -0.15285    0.02701
 23 Pd    0.32063    0.14335    0.07479
 24 Pd    0.10459    0.28808   -0.22261
 25 Pd   -0.11660   -0.16240   -0.06521
 26 Pd    0.02122   -0.01743   -0.10355
 27 Pd    0.12131   -0.08049   -0.19807
 28 Pd   -0.07238   -0.11337   -0.05965
 29 Pd    0.04811   -0.12478   -0.12168
 30 Au   -0.00314    0.01226    0.39566
 31 Pd    0.00066   -0.02789   -0.06397
 32 Au   -0.20690   -0.00414   -0.43847
 33 Au    0.12269    0.17661   -0.41535
 34 Pd    0.28717   -0.00400    0.04625
 35 Pd   -0.04017   -0.13818   -0.07938
 36 Au   -0.26523   -0.19303    0.23941
 37 Pd   -0.23780   -0.17677    0.08085
 38 Pd   -0.08343    0.05327    0.20739
 39 Pd    0.11760   -0.05164    0.39513
 40 Pd   -0.01029   -0.01488   -0.50615
 41 Pd   -0.06211    0.18834   -0.04958
 42 Pd    0.03109   -0.07615    0.06051
 43 Pd   -0.08557   -0.00302    0.24548
 44 Pd   -0.22175    0.05504    0.03062
 45 Pd    0.02934    0.08883   -0.06784
 46 Pd    0.06657    0.10601   -0.12997
 47 Au    0.30171    0.18356    0.43353
 48 Pd   -0.07455    0.11274    0.06270
 49 Pd   -0.28560    0.01727    0.02994
 50 Au   -0.43987   -0.10551   -0.84933
 51 Au    0.10162    0.31902   -0.66230
 52 Pd    0.22076    0.23169    0.26571
 53 Au    0.10688    0.22351    0.69515
 54 Pd   -0.20734    0.12031    0.37148
 55 Pd   -0.40311    0.20094    0.23539
 56 Pd   -0.08467    0.05903    0.12257
 57 Pd   -0.10155   -0.07711   -0.21946
 58 Pd   -0.03892    0.18024    0.07114
 59 Pd    0.08844   -0.11334   -0.22362
 60 Pd    0.07890   -0.13971   -0.04373
 61 Pd    0.01614    0.03132   -0.06191
 62 Au   -0.00515   -0.34403    0.44592
 63 Pd   -0.06510   -0.11784   -0.12641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691521   -0.006804    9.997813    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128577    2.436760    9.978576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535857   -0.005101    9.999022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945983    2.460184   10.002230    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376238    3.280309   12.328813    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962435    0.821257   12.338317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570658    3.257654   12.323482    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133328    0.798765   12.315033    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541197    1.639259   14.630728    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.941605    4.086334   14.610711    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372382    1.615726   14.604341    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823381    4.106870   14.592445    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226192    4.941116   16.945625    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.777368    2.456575   16.998998    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380504    4.938770   17.012163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947053    2.448377   16.959826    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.584439    4.889897    9.933762    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981147    7.386841   10.005779    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383729    4.927249   10.009986    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795970    7.368216   10.012790    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221915    8.174225   12.324467    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799041    5.739051   12.322641    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368032    8.175955   12.319534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990628    5.748203   12.324311    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387789    6.581800   14.611404    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784434    8.994124   14.627144    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216981    6.551249   14.623311    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645754    9.002315   14.613858    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370091   -0.011337   16.944533    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638433    7.359638   16.938329    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539486    0.001226   16.990064    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796160    7.369327   16.944101    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356640   -0.000414    9.956153    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.808362    2.475033    9.958465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.893460   -0.000400   10.004625    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279491    2.443554    9.992062    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.675749    3.257193   12.340774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259727    0.801447   12.324918    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206515    3.281823   12.337571    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807854    0.813960   12.356346    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213829    1.636760   14.583050    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627411    4.114454   14.628707    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705380    1.630633   14.639716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112479    4.095318   14.658213    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517626    4.920248   16.953560    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123970    2.466255   16.943714    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708929    4.925345   16.937501    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.313678    2.475728   16.993850    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207403    4.926018   10.006270    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.605063    7.373844   10.002994    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.658285    4.904193    9.915067    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131198    7.404018    9.933770    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561876    8.214409   12.343403    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131724    5.756220   12.386348    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031653    8.203271   12.353981    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.593312    5.753962   12.340371    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043920    6.558895   14.645922    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460996    9.002653   14.611719    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535908    6.571016   14.640780    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967409    8.999030   14.611303    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710161   -0.013971   16.946124    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960179    7.375248   16.944307    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864228   -0.034403   16.995090    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114526    7.360333   16.937856    ( 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 15:11:31  -195.260652  -1.39
iter:   2 15:14:23  -197.051825  -1.61  -1.84
iter:   3 15:17:13  -192.695373  -1.98  -1.82
iter:   4 15:20:00  -186.951507  -2.51  -1.92
iter:   5 15:22:48  -186.207518  -2.92  -2.28
iter:   6 15:25:39  -186.003076  -3.23  -2.47
iter:   7 15:28:31  -185.918092c -3.25  -2.60
iter:   8 15:31:16  -185.885205c -3.64  -2.73
iter:   9 15:34:15  -185.870587c -4.07  -2.85
iter:  10 15:37:15  -185.863838c -4.58  -2.95
iter:  11 15:40:15  -185.857658c -4.67  -3.01
iter:  12 15:43:12  -185.855023c -4.73  -3.07
iter:  13 15:46:09  -185.853760c -4.93  -3.14
iter:  14 15:49:07  -185.853498c -5.01  -3.21
iter:  15 15:52:03  -185.852009c -5.29  -3.25
iter:  16 15:54:59  -185.851876c -5.42  -3.33
iter:  17 15:57:54  -185.850606c -5.48  -3.39
iter:  18 16:00:48  -185.850687c -5.69  -3.46
iter:  19 16:03:42  -185.850510c -5.65  -3.52
iter:  20 16:06:30  -185.849786c -5.73  -3.56
iter:  21 16:09:25  -185.850282c -5.85  -3.65
iter:  22 16:12:22  -185.849624c -5.98  -3.68
iter:  23 16:15:19  -185.849467c -6.28  -3.81
iter:  24 16:18:14  -185.849625c -6.26  -3.85
iter:  25 16:21:11  -185.849514c -6.46  -3.92
iter:  26 16:24:07  -185.849428c -6.54  -3.97
iter:  27 16:27:06  -185.849493c -6.78  -3.99
iter:  28 16:30:11  -185.849470c -7.07  -4.07c
iter:  29 16:33:15  -185.849414c -7.20  -4.12c
iter:  30 16:36:18  -185.849550c -7.21  -4.17c
iter:  31 16:39:22  -185.849531c -7.25  -4.22c
iter:  32 16:42:25  -185.849494c -7.34  -4.26c
iter:  33 16:45:25  -185.849576c -7.40c -4.31c

Converged after 33 iterations.

Dipole moment: (-33.572616, 1.103531, 0.003224) |e|*Ang

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

Kinetic:       -336.039309
Potential:      +62.319516
External:        +0.000000
XC:             +93.803567
Entropy (-ST):   -3.522908
Local:           -4.171895
--------------------------
Free energy:   -187.611031
Extrapolated:  -185.849576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44702    1.44514
  0   476     -0.42839    1.36743
  0   477     -0.41298    1.29896
  0   478     -0.39551    1.21753

  1   475     -0.36659    1.07632
  1   476     -0.35924    1.03969
  1   477     -0.34370    0.96204
  1   478     -0.33521    0.91974


Fermi level: -0.35130

No gap

Forces in eV/Ang:
  0 Pd   -0.01627   -0.01725    0.04236
  1 Pd   -0.03215   -0.01620   -0.01207
  2 Pd   -0.02736   -0.04092    0.02938
  3 Pd    0.04583   -0.07360    0.03095
  4 Pd    0.10991   -0.03463   -0.09416
  5 Pd    0.07285   -0.05344   -0.06431
  6 Pd   -0.07971    0.04509   -0.13600
  7 Au   -0.03770   -0.08876   -0.03785
  8 Pd   -0.04388   -0.12939    0.09974
  9 Au    0.11772    0.10988    0.22451
 10 Pd    0.03004    0.00645    0.07356
 11 Pd   -0.06675    0.03837    0.11345
 12 Pd    0.00835    0.05479   -0.06336
 13 Au    0.03105   -0.00059    0.07089
 14 Au   -0.03648    0.02913    0.12910
 15 Pd   -0.02067    0.03124   -0.02061
 16 Au   -0.10594    0.07211   -0.15368
 17 Pd    0.04437    0.02983    0.05181
 18 Pd    0.09012    0.04484    0.08072
 19 Pd   -0.01092    0.00700    0.10819
 20 Pd   -0.04678    0.00196    0.03372
 21 Pd   -0.01260    0.03340   -0.02047
 22 Pd    0.05790    0.01948   -0.06475
 23 Pd    0.00432    0.03739   -0.06523
 24 Pd    0.02795   -0.06640    0.06187
 25 Pd    0.07667   -0.00778    0.02904
 26 Pd   -0.02477    0.07520    0.04034
 27 Pd   -0.12522   -0.01357    0.09634
 28 Pd   -0.02298   -0.06704   -0.09811
 29 Pd   -0.00807   -0.00310   -0.08180
 30 Au    0.00193   -0.04591    0.12796
 31 Pd    0.03610    0.00730   -0.06013
 32 Au   -0.01177    0.07711   -0.10751
 33 Au    0.00080   -0.01818   -0.12352
 34 Pd    0.02723    0.04537    0.06008
 35 Pd   -0.00053   -0.06380    0.02302
 36 Au    0.04921    0.09481   -0.13978
 37 Pd    0.04636   -0.04561   -0.02624
 38 Pd   -0.06923    0.00846   -0.13553
 39 Pd   -0.07443   -0.00192   -0.19127
 40 Pd    0.04454   -0.01387    0.22588
 41 Pd    0.00259    0.01949    0.11515
 42 Pd   -0.03218   -0.07322    0.09716
 43 Pd   -0.07103   -0.04492    0.08186
 44 Pd   -0.00714    0.02649    0.00339
 45 Pd    0.05448    0.00371   -0.01570
 46 Pd    0.00492    0.06901   -0.02291
 47 Au   -0.05470   -0.00200    0.13317
 48 Pd   -0.06641    0.03027    0.07690
 49 Pd   -0.04241    0.00136    0.06909
 50 Au    0.06934    0.03425   -0.17412
 51 Au    0.03438   -0.10739   -0.11498
 52 Pd   -0.03729   -0.02284   -0.06479
 53 Au   -0.00821   -0.03141   -0.29922
 54 Pd    0.02192    0.01942   -0.14618
 55 Pd    0.04471   -0.00898   -0.05100
 56 Pd   -0.09546    0.02077    0.11983
 57 Pd    0.04914   -0.01398    0.09654
 58 Pd    0.10077    0.07002    0.16361
 59 Pd   -0.01473    0.04783    0.07537
 60 Pd    0.00761   -0.05448   -0.06007
 61 Pd    0.02427   -0.02895   -0.06984
 62 Au    0.00326    0.01604    0.08377
 63 Pd   -0.04373   -0.03641   -0.06114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688677   -0.009284   10.001700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126313    2.432774    9.974898    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532722   -0.009696   10.001780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948997    2.453317   10.005516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386856    3.277368   12.321004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970009    0.816281   12.334534    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566462    3.259866   12.310960    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131075    0.787714   12.311123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537070    1.626727   14.640136    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951137    4.095994   14.629985    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374742    1.613732   14.608114    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820035    4.111933   14.598732    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228330    4.949547   16.938862    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.778221    2.456424   17.011583    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377307    4.944418   17.031974    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943690    2.450383   16.958898    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.579284    4.894051    9.911015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.988117    7.391473   10.011518    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393285    4.933090   10.019041    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794888    7.368445   10.024858    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218164    8.172433   12.328654    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798153    5.742920   12.321317    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372610    8.176078   12.313518    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.994788    5.753529   12.318806    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391741    6.578666   14.614858    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790570    8.991470   14.629223    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214807    6.558398   14.626048    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634926    9.000050   14.620968    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367000   -0.019212   16.934245    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638205    7.357880   16.928913    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539638   -0.003120   17.007187    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799697    7.369716   16.937477    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353077    0.007077    9.940532    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.809870    2.475315    9.941546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.899470    0.003989   10.011038    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278970    2.435706    9.993387    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677468    3.264213   12.329898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261487    0.794928   12.323294    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198775    3.283271   12.326739    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801947    0.813171   12.342251    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218064    1.635231   14.599235    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626941    4.118554   14.639387    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702596    1.622587   14.649921    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104537    4.090891   14.669078    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514342    4.923479   16.954248    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129638    2.467653   16.941388    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710186    4.933328   16.933746    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.311847    2.477671   17.011924    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200041    4.930291   10.014519    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.597588    7.374178   10.010098    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.659937    4.906311    9.888143    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135743    7.397237    9.914808    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560803    8.214877   12.340167    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132167    5.755754   12.365197    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031379    8.206571   12.344020    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.592984    5.755426   12.338129    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033601    6.561614   14.659066    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464617    9.000388   14.618600    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545307    6.579963   14.657605    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967000    9.002386   14.616066    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711825   -0.020926   16.939742    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962740    7.372784   16.936757    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864487   -0.036844   17.008478    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109491    7.355400   16.930405    ( 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 16:50:55  -187.567330  -2.29
iter:   2 16:53:54  -186.659409  -2.35  -2.22
iter:   3 16:56:51  -186.009374  -3.27  -2.48
iter:   4 16:59:49  -186.022575  -3.88  -2.78
iter:   5 17:02:42  -185.928262c -4.31  -2.73
iter:   6 17:05:38  -185.915435c -4.26  -3.06
iter:   7 17:08:33  -185.913157c -4.88  -3.20
iter:   8 17:11:26  -185.910254c -4.65  -3.28
iter:   9 17:14:21  -185.910113c -5.26  -3.44
iter:  10 17:17:15  -185.909795c -5.50  -3.49
iter:  11 17:20:11  -185.909509c -5.44  -3.59
iter:  12 17:23:07  -185.912859c -5.52  -3.74
iter:  13 17:26:03  -185.909630c -5.90  -3.49
iter:  14 17:28:58  -185.909646c -6.30  -3.87
iter:  15 17:31:54  -185.909524c -6.06  -3.97
iter:  16 17:34:51  -185.909544c -6.45  -4.15c
iter:  17 17:37:47  -185.909431c -6.58  -4.23c
iter:  18 17:40:45  -185.909419c -6.88  -4.43c
iter:  19 17:43:43  -185.909402c -7.18  -4.32c
iter:  20 17:46:37  -185.909344c -7.38  -4.42c
iter:  21 17:49:33  -185.909292c -7.32  -4.59c
iter:  22 17:52:28  -185.909315c -7.82c -4.72c

Converged after 22 iterations.

Dipole moment: (-33.187612, 1.519026, 0.005379) |e|*Ang

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

Kinetic:       -337.363341
Potential:      +63.254177
External:        +0.000000
XC:             +94.224605
Entropy (-ST):   -3.524455
Local:           -4.262529
--------------------------
Free energy:   -187.671543
Extrapolated:  -185.909315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45113    1.44658
  0   476     -0.43029    1.35944
  0   477     -0.41578    1.29469
  0   478     -0.39714    1.20742

  1   475     -0.36903    1.06984
  1   476     -0.36287    1.03915
  1   477     -0.34661    0.95786
  1   478     -0.33793    0.91465


Fermi level: -0.35504

No gap

Forces in eV/Ang:
  0 Pd    0.01372    0.00118   -0.02267
  1 Pd   -0.02271   -0.00112   -0.00715
  2 Pd   -0.01944   -0.02626   -0.00020
  3 Pd    0.01628    0.00241    0.00394
  4 Pd    0.00273   -0.01133   -0.00558
  5 Pd    0.00476   -0.01382   -0.01655
  6 Pd   -0.01784    0.04966    0.00209
  7 Au   -0.01464    0.04956    0.03345
  8 Pd    0.00226   -0.02697   -0.00587
  9 Au    0.02079    0.00817    0.01818
 10 Pd    0.02851    0.03713    0.04588
 11 Pd   -0.04244   -0.01099    0.10798
 12 Pd   -0.02712   -0.00177   -0.01293
 13 Au    0.01134    0.01221    0.03444
 14 Au    0.00195   -0.01703    0.10902
 15 Pd    0.01561    0.01627   -0.00139
 16 Au   -0.03020    0.02579   -0.09591
 17 Pd   -0.00636   -0.00395   -0.00207
 18 Pd   -0.00050    0.00125    0.01773
 19 Pd    0.00286    0.02694    0.01595
 20 Pd    0.00847    0.01627    0.03652
 21 Pd    0.00162    0.00040    0.06308
 22 Pd    0.00994    0.01369    0.04457
 23 Pd   -0.07378   -0.04096   -0.00257
 24 Pd    0.01439   -0.04366    0.03149
 25 Pd    0.02587    0.01373    0.02163
 26 Pd   -0.03165    0.00970   -0.02042
 27 Pd   -0.05057    0.02602    0.01939
 28 Pd   -0.00171   -0.01738   -0.04800
 29 Pd   -0.02951    0.02481    0.02490
 30 Au   -0.00146   -0.01977    0.11721
 31 Pd    0.01841    0.00434   -0.00355
 32 Au    0.03586   -0.01876   -0.09552
 33 Au   -0.00380   -0.01848   -0.12025
 34 Pd   -0.04462    0.00044    0.00588
 35 Pd    0.01503    0.00390    0.00478
 36 Au    0.02066    0.04613   -0.04926
 37 Pd    0.03048    0.04544    0.05195
 38 Pd    0.00305   -0.03439   -0.02354
 39 Pd   -0.01318    0.00625   -0.10072
 40 Pd    0.00249    0.01777    0.13757
 41 Pd   -0.01438   -0.05585    0.00328
 42 Pd   -0.03319    0.00382   -0.00021
 43 Pd    0.01368    0.00613   -0.09030
 44 Pd    0.00866    0.01003    0.04365
 45 Pd    0.00767   -0.01632    0.02977
 46 Pd   -0.00910   -0.00025    0.06418
 47 Au   -0.02722   -0.00811    0.09754
 48 Pd    0.00816    0.00016    0.01588
 49 Pd    0.01917    0.00910    0.03443
 50 Au    0.02144    0.00955   -0.10714
 51 Au   -0.00220   -0.01838   -0.07093
 52 Pd   -0.06740   -0.05795   -0.03989
 53 Au   -0.00049   -0.00678   -0.11190
 54 Pd    0.04964   -0.01927   -0.10388
 55 Pd    0.09731   -0.04016   -0.03169
 56 Pd    0.02502    0.00188   -0.11076
 57 Pd    0.01872    0.02062    0.00919
 58 Pd   -0.00583   -0.03393   -0.04862
 59 Pd    0.00040    0.03012    0.03024
 60 Pd   -0.00278   -0.01578   -0.01300
 61 Pd    0.02124   -0.00304    0.00297
 62 Au   -0.00160    0.02414    0.07063
 63 Pd   -0.00899    0.00863    0.02397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689040   -0.010291    9.999975    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122816    2.430348    9.971748    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.528867   -0.015020   10.002688    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951694    2.451326   10.007295    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390927    3.274984   12.318005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973482    0.812776   12.331904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563909    3.266446   12.307089    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128852    0.789527   12.314103    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535969    1.618760   14.642561    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956553    4.100104   14.638248    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379151    1.617006   14.614303    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814369    4.112739   14.613551    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225964    4.953403   16.934550    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.779239    2.457958   17.022643    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376569    4.945166   17.056041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944088    2.452874   16.958777    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.575332    4.897897    9.887457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.990687    7.393207   10.013516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396867    4.935847   10.025016    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794880    7.371937   10.031781    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218258    8.173243   12.335302    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798177    5.744560   12.329465    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375156    8.177296   12.317419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987817    5.750580   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395488    6.572975   14.619323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795682    8.991671   14.632555    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209927    6.562140   14.623870    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624896    9.002363   14.625222    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365376   -0.024780   16.923986    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634411    7.360026   16.928376    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539485   -0.007229   17.030461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803394    7.370312   16.934394    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.355705    0.007219    9.920487    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.810416    2.473705    9.917858    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896882    0.005583   10.014280    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280612    2.432867    9.994156    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.679702    3.272005   12.320522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265155    0.797909   12.329954    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196091    3.279443   12.320656    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798604    0.813504   12.325563    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219848    1.636985   14.621084    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624605    4.113386   14.643390    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697338    1.619928   14.653756    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.103183    4.090126   14.661969    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.513398    4.926185   16.960413    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132784    2.466355   16.944231    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709704    4.936563   16.940388    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.308856    2.478055   17.033084    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198208    4.932298   10.019807    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.596287    7.375575   10.017304    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.661516    4.907883    9.860832    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.137487    7.393742    9.895904    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552408    8.208326   12.334846    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132709    5.755630   12.345791    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036997    8.205687   12.328275    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.604086    5.751460   12.334120    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.032916    6.563072   14.649531    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467954    9.001999   14.621330    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547693    6.579383   14.657402    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967281    9.007092   14.620822    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712376   -0.026067   16.935576    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966532    7.371641   16.934221    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864344   -0.035951   17.024461    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106244    7.354305   16.930419    ( 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 17:56:40  -186.479165  -2.60
iter:   2 17:59:33  -186.255388  -2.82  -2.43
iter:   3 18:02:17  -186.158792c -3.51  -2.67
iter:   4 18:05:06  -185.970129c -4.04  -2.62
iter:   5 18:07:55  -185.951830c -4.66  -3.02
iter:   6 18:10:42  -185.944494c -4.49  -3.20
iter:   7 18:13:28  -185.943756c -5.14  -3.38
iter:   8 18:16:14  -185.942581c -5.28  -3.46
iter:   9 18:19:00  -185.942697c -5.74  -3.56
iter:  10 18:21:46  -185.943970c -5.52  -3.62
iter:  11 18:24:36  -185.943055c -5.64  -3.57
iter:  12 18:27:28  -185.942072c -5.99  -3.65
iter:  13 18:30:18  -185.942104c -6.35  -3.90
iter:  14 18:33:11  -185.941978c -6.46  -3.93
iter:  15 18:36:04  -185.942061c -6.55  -4.02c
iter:  16 18:38:57  -185.941958c -6.60  -4.11c
iter:  17 18:41:50  -185.941891c -6.81  -4.13c
iter:  18 18:44:45  -185.941821c -6.89  -4.21c
iter:  19 18:47:41  -185.941798c -7.34  -4.34c
iter:  20 18:50:37  -185.941741c -7.29  -4.43c
iter:  21 18:53:31  -185.941748c -7.31  -4.55c
iter:  22 18:56:24  -185.941738c -7.84c -4.65c

Converged after 22 iterations.

Dipole moment: (-32.507464, 2.730918, 0.006196) |e|*Ang

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

Kinetic:       -341.862317
Potential:      +66.957458
External:        +0.000000
XC:             +94.992773
Entropy (-ST):   -3.518593
Local:           -4.270355
--------------------------
Free energy:   -187.701034
Extrapolated:  -185.941738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45559    1.44894
  0   476     -0.43303    1.35451
  0   477     -0.41890    1.29126
  0   478     -0.39849    1.19534

  1   475     -0.37121    1.06138
  1   476     -0.36550    1.03294
  1   477     -0.34890    0.94997
  1   478     -0.34105    0.91090


Fermi level: -0.35891

No gap

Forces in eV/Ang:
  0 Pd    0.00096    0.00789   -0.00810
  1 Pd    0.00855    0.00843   -0.01136
  2 Pd    0.00677    0.00519    0.00693
  3 Pd   -0.01470    0.02341   -0.00394
  4 Pd   -0.01135   -0.00315    0.02108
  5 Pd   -0.00705    0.00705   -0.00770
  6 Pd    0.02703    0.01103    0.01067
  7 Au    0.00922    0.06882    0.01838
  8 Pd    0.01706    0.03133    0.00098
  9 Au   -0.03106   -0.03461   -0.02808
 10 Pd    0.01989    0.01715   -0.01822
 11 Pd   -0.00384   -0.03048    0.03958
 12 Pd   -0.01217   -0.01199    0.01806
 13 Au   -0.01162    0.00205    0.04588
 14 Au    0.00098   -0.01336    0.07829
 15 Pd    0.00829   -0.00926    0.01519
 16 Au    0.02074   -0.02341   -0.05649
 17 Pd   -0.01868   -0.00882   -0.00658
 18 Pd   -0.02687   -0.01018    0.00735
 19 Pd    0.00399    0.00796    0.00434
 20 Pd    0.03456    0.00721    0.01548
 21 Pd    0.01385   -0.02906    0.05292
 22 Pd   -0.04119    0.00189    0.05936
 23 Pd   -0.03566   -0.03545    0.00093
 24 Pd   -0.02407   -0.00593    0.02393
 25 Pd   -0.01548    0.02541    0.03054
 26 Pd    0.02955   -0.04439   -0.03019
 27 Pd    0.03186    0.01806   -0.02494
 28 Pd    0.00518    0.01495   -0.00479
 29 Pd   -0.00813    0.00080    0.01473
 30 Au   -0.00305    0.02724    0.07036
 31 Pd   -0.00654   -0.00740    0.03248
 32 Au    0.00295   -0.03248   -0.07102
 33 Au    0.00006    0.01193   -0.07600
 34 Pd   -0.01609   -0.01612   -0.01278
 35 Pd    0.00424    0.01746   -0.01194
 36 Au   -0.00527    0.00539   -0.00834
 37 Pd   -0.02403    0.02324    0.04733
 38 Pd   -0.00554   -0.03415    0.03987
 39 Pd    0.02398    0.01754    0.00723
 40 Pd   -0.03432    0.00942    0.02508
 41 Pd   -0.00331   -0.03636   -0.01480
 42 Pd   -0.00563    0.05871    0.00420
 43 Pd    0.02614    0.01247   -0.05064
 44 Pd    0.00004   -0.00147    0.01807
 45 Pd   -0.01594   -0.01173    0.00627
 46 Pd   -0.00911   -0.01967    0.01317
 47 Au    0.02155    0.00383    0.05979
 48 Pd    0.02624   -0.00800    0.00389
 49 Pd    0.02970   -0.00005   -0.00367
 50 Au   -0.01291   -0.00653   -0.07968
 51 Au   -0.00846    0.01604   -0.07324
 52 Pd   -0.00640    0.00234   -0.00731
 53 Au    0.00646   -0.00633   -0.05094
 54 Pd    0.02243    0.01285   -0.03197
 55 Pd    0.03019   -0.02950   -0.01617
 56 Pd    0.02805   -0.00233   -0.08583
 57 Pd    0.00192    0.02743   -0.05061
 58 Pd   -0.03697   -0.03602   -0.07300
 59 Pd   -0.01902   -0.02050   -0.00616
 60 Pd    0.00028    0.01204    0.02337
 61 Pd    0.00442    0.00508    0.01710
 62 Au   -0.00401   -0.00393    0.04925
 63 Pd    0.00332    0.01147    0.00859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688462   -0.010186    9.999370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122094    2.429622    9.967767    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527531   -0.017607   10.005013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951441    2.452002   10.008383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394111    3.272637   12.317582    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976092    0.810965   12.328360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565633    3.271410   12.303210    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128669    0.797479   12.316793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536881    1.616667   14.646696    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.956889    4.099401   14.643314    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384670    1.620377   14.615126    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810433    4.109840   14.627457    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223824    4.955506   16.933633    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.778194    2.458791   17.037632    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375386    4.945032   17.083096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944506    2.453044   16.960746    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.575158    4.897153    9.863069    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.990824    7.393871   10.015051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397044    4.937081   10.031231    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795149    7.374551   10.038836    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222429    8.174195   12.341456    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800045    5.741836   12.340232    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371191    8.178177   12.326140    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980852    5.745608   12.314409    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394301    6.568762   14.625969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797199    8.994963   14.639270    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212061    6.558898   14.619319    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622622    9.005342   14.625321    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364636   -0.026961   16.916189    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631656    7.360437   16.927487    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539003   -0.005885   17.055256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804868    7.369515   16.936238    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356093    0.004640    9.897279    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.811035    2.474963    9.892110    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895199    0.005077   10.015523    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281727    2.432095    9.993052    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.680428    3.278102   12.312093    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263458    0.800613   12.339194    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191772    3.273146   12.321007    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799133    0.816149   12.315764    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216514    1.638605   14.638574    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623127    4.107034   14.646055    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693617    1.625574   14.659106    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104243    4.090354   14.654856    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512136    4.927957   16.965682    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133266    2.464446   16.945527    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708469    4.937198   16.943715    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.310343    2.479306   17.055743    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199292    4.933096   10.024993    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.598211    7.376172   10.021649    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.660904    4.908195    9.830209    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.138213    7.392551    9.871819    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547863    8.206315   12.330534    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.133989    5.754291   12.323383    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042596    8.208380   12.314047    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613002    5.745746   12.329241    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033737    6.564087   14.636857    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470719    9.006188   14.616795    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545873    6.576340   14.651360    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964210    9.006762   14.623292    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713111   -0.028228   16.935665    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969426    7.371193   16.933548    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863753   -0.036811   17.042051    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103982    7.354168   16.929415    ( 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 19:00:37  -186.280772  -2.70
iter:   2 19:03:33  -186.851925  -2.96  -2.53
iter:   3 19:06:07  -186.250189  -3.22  -2.36
iter:   4 19:08:44  -185.974183  -4.12  -2.60
iter:   5 19:11:21  -185.967678c -4.58  -3.17
iter:   6 19:13:59  -185.962894c -4.78  -3.26
iter:   7 19:16:35  -185.961938c -5.09  -3.41
iter:   8 19:19:11  -185.961247c -5.60  -3.53
iter:   9 19:21:47  -185.962445c -5.61  -3.57
iter:  10 19:24:47  -185.961604c -5.68  -3.55
iter:  11 19:27:30  -185.960548c -5.74  -3.64
iter:  12 19:30:13  -185.960417c -6.24  -3.90
iter:  13 19:32:56  -185.960438c -6.55  -3.96
iter:  14 19:35:23  -185.960192c -6.64  -4.02c
iter:  15 19:38:04  -185.960332c -6.55  -4.09c
iter:  16 19:40:46  -185.960246c -6.80  -4.02c
iter:  17 19:43:30  -185.960078c -6.97  -4.15c
iter:  18 19:46:10  -185.960067c -7.21  -4.30c
iter:  19 19:48:54  -185.960073c -7.14  -4.37c
iter:  20 19:51:38  -185.959998c -7.20  -4.47c
iter:  21 19:54:23  -185.960046c -7.50c -4.58c

Converged after 21 iterations.

Dipole moment: (-31.727023, 3.677223, 0.006596) |e|*Ang

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

Kinetic:       -347.101979
Potential:      +71.293514
External:        +0.000000
XC:             +95.893785
Entropy (-ST):   -3.510958
Local:           -4.289887
--------------------------
Free energy:   -187.715525
Extrapolated:  -185.960046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46008    1.45112
  0   476     -0.43656    1.35271
  0   477     -0.42237    1.28910
  0   478     -0.39999    1.18354

  1   475     -0.37402    1.05574
  1   476     -0.36797    1.02554
  1   477     -0.35152    0.94339
  1   478     -0.34473    0.90960


Fermi level: -0.36286

No gap

Forces in eV/Ang:
  0 Pd   -0.00168    0.00809    0.02778
  1 Pd    0.01797    0.01361   -0.01382
  2 Pd    0.01447    0.02092    0.01283
  3 Pd   -0.00650    0.01322   -0.01367
  4 Pd   -0.01603    0.00312    0.01844
  5 Pd   -0.00085    0.02314   -0.00613
  6 Pd    0.03863   -0.01273    0.01159
  7 Au    0.00309    0.02437    0.01918
  8 Pd    0.02543    0.03974    0.00027
  9 Au   -0.02754   -0.03111   -0.02743
 10 Pd   -0.00650    0.00232   -0.03411
 11 Pd    0.00229   -0.02283    0.00686
 12 Pd    0.00167   -0.02353    0.03494
 13 Au   -0.00806   -0.00823    0.03736
 14 Au   -0.00916   -0.01269    0.01818
 15 Pd    0.00406   -0.01308    0.02245
 16 Au    0.02930   -0.02708   -0.01925
 17 Pd   -0.01826   -0.01443   -0.00404
 18 Pd   -0.02095   -0.01153    0.00334
 19 Pd   -0.00040   -0.00786    0.02121
 20 Pd    0.00898    0.00319    0.00102
 21 Pd    0.00282   -0.02490    0.02354
 22 Pd   -0.02007   -0.00184    0.03874
 23 Pd    0.00830   -0.01855    0.00609
 24 Pd   -0.02442   -0.00005    0.01822
 25 Pd   -0.02213    0.01767    0.02082
 26 Pd    0.03572   -0.04306   -0.00334
 27 Pd    0.05749    0.01112   -0.02268
 28 Pd    0.00801    0.02635    0.01655
 29 Pd    0.00746   -0.00426   -0.01101
 30 Au    0.00460    0.02207    0.00109
 31 Pd   -0.00862   -0.00554    0.03373
 32 Au   -0.00381   -0.00197   -0.02118
 33 Au   -0.00646    0.01196   -0.00451
 34 Pd   -0.00251   -0.00914   -0.01897
 35 Pd   -0.00866    0.01709   -0.00695
 36 Au   -0.02140   -0.02045    0.00893
 37 Pd   -0.02565    0.01900    0.02360
 38 Pd    0.00132   -0.01992    0.04818
 39 Pd    0.01795    0.02001    0.02547
 40 Pd   -0.02285   -0.00544   -0.01345
 41 Pd    0.00986   -0.01937   -0.01722
 42 Pd   -0.00252    0.05630   -0.00212
 43 Pd    0.01914    0.02973   -0.02596
 44 Pd   -0.00503   -0.00840   -0.01001
 45 Pd   -0.01964    0.00894    0.00010
 46 Pd   -0.00027   -0.01794   -0.03273
 47 Au    0.01737    0.00071    0.01406
 48 Pd    0.01891   -0.01324    0.00134
 49 Pd    0.02086   -0.00911   -0.03266
 50 Au   -0.01631   -0.01658   -0.03601
 51 Au   -0.00166    0.01893   -0.04710
 52 Pd    0.01172    0.01656   -0.00795
 53 Au   -0.00013    0.00717   -0.01636
 54 Pd    0.01516    0.01791    0.00398
 55 Pd   -0.01207   -0.01343   -0.01417
 56 Pd    0.04014   -0.00731   -0.04873
 57 Pd   -0.00461    0.01085   -0.04567
 58 Pd   -0.05689   -0.03065   -0.06398
 59 Pd   -0.02602   -0.01953    0.00630
 60 Pd   -0.00850    0.02817    0.03898
 61 Pd   -0.02180    0.00374    0.01841
 62 Au   -0.00185   -0.01039    0.00231
 63 Pd    0.00921    0.00935   -0.02457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688044   -0.009306   10.003381    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123524    2.430996    9.964438    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.528412   -0.016473   10.007849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951470    2.452894   10.007305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394447    3.271748   12.318495    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977890    0.812668   12.325370    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569986    3.272422   12.301775    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128216    0.802262   12.320171    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540024    1.619150   14.649219    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955328    4.096747   14.644561    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386099    1.622244   14.612474    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808020    4.106379   14.635528    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223202    4.953659   16.937041    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.777451    2.458054   17.048524    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373270    4.943453   17.096627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945098    2.452025   16.964063    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.577130    4.894722    9.849864    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.988974    7.392465   10.015674    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395612    4.936555   10.034890    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795035    7.374690   10.045640    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224132    8.175150   12.344366    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800731    5.738242   12.347054    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368500    8.178647   12.333524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979123    5.741670   12.313609    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391348    6.565940   14.631657    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796140    8.998319   14.644683    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216604    6.553447   14.617970    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627221    9.007877   14.624002    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365152   -0.025241   16.914102    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631364    7.360314   16.924826    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539537   -0.003573   17.065883    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804949    7.368734   16.940367    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356066    0.004628    9.884935    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.810264    2.476373    9.880777    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.894137    0.004409   10.014254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281040    2.433303    9.992240    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.678674    3.279035   12.308205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260678    0.804009   12.345357    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189822    3.268317   12.325318    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800378    0.819674   12.312110    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213256    1.638340   14.647001    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623899    4.102090   14.646178    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691216    1.633724   14.661690    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106273    4.093989   14.649165    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.511083    4.927844   16.966451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131657    2.465029   16.946148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708065    4.935981   16.940718    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.311861    2.479594   17.067405    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201269    4.931962   10.028009    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601178    7.375237   10.019888    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.659813    4.906629    9.812515    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.138712    7.392970    9.855872    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546604    8.206770   12.326664    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.134181    5.754433   12.308960    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047311    8.211545   12.306960    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615886    5.741639   12.324728    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038495    6.563697   14.626787    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471851    9.008865   14.610918    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538918    6.571840   14.642628    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959610    9.005242   14.626488    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712191   -0.026024   16.939939    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967860    7.371098   16.934881    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863370   -0.037899   17.049520    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103827    7.354982   16.925129    ( 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 19:58:20  -186.255676  -2.97
iter:   2 20:01:00  -187.644474  -2.87  -2.59
iter:   3 20:03:40  -186.090700  -3.22  -2.22
iter:   4 20:06:22  -185.977645  -4.25  -2.83
iter:   5 20:09:01  -185.974586c -4.83  -3.26
iter:   6 20:11:49  -185.971291c -5.15  -3.33
iter:   7 20:14:36  -185.969562c -5.26  -3.48
iter:   8 20:17:17  -185.969256c -5.55  -3.62
iter:   9 20:19:55  -185.969213c -5.95  -3.72
iter:  10 20:22:33  -185.968995c -6.05  -3.74
iter:  11 20:25:17  -185.968788c -5.89  -3.84
iter:  12 20:27:54  -185.968745c -6.58  -4.05c
iter:  13 20:30:32  -185.968576c -6.76  -4.06c
iter:  14 20:33:11  -185.968622c -6.93  -4.18c
iter:  15 20:35:51  -185.968436c -6.81  -4.27c
iter:  16 20:38:28  -185.968427c -7.04  -4.29c
iter:  17 20:41:04  -185.968370c -7.25  -4.34c
iter:  18 20:43:46  -185.968344c -7.44c -4.56c

Converged after 18 iterations.

Dipole moment: (-31.873945, 3.716880, 0.006155) |e|*Ang

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

Kinetic:       -350.163991
Potential:      +73.839842
External:        +0.000000
XC:             +96.394727
Entropy (-ST):   -3.506014
Local:           -4.285915
--------------------------
Free energy:   -187.721351
Extrapolated:  -185.968344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46222    1.45089
  0   476     -0.43927    1.35493
  0   477     -0.42445    1.28852
  0   478     -0.40148    1.18013

  1   475     -0.37574    1.05339
  1   476     -0.36925    1.02098
  1   477     -0.35354    0.94247
  1   478     -0.34689    0.90939


Fermi level: -0.36506

No gap

Forces in eV/Ang:
  0 Pd   -0.00034    0.00115    0.04140
  1 Pd    0.00959    0.00440   -0.00096
  2 Pd    0.00545    0.01225    0.01549
  3 Pd    0.00404    0.00317   -0.01714
  4 Pd   -0.00401    0.00928    0.00595
  5 Pd   -0.00109    0.00749   -0.00276
  6 Pd    0.00701   -0.01407    0.00067
  7 Au    0.00432   -0.00507    0.02007
  8 Pd    0.00563    0.01272    0.00214
  9 Au   -0.00535   -0.00459   -0.00383
 10 Pd   -0.01040   -0.00643   -0.00836
 11 Pd    0.00511   -0.00633    0.00110
 12 Pd    0.00602   -0.01829    0.02534
 13 Au   -0.00237   -0.01013    0.01564
 14 Au   -0.00919   -0.00302   -0.02249
 15 Pd    0.00044   -0.00767    0.01622
 16 Au    0.01466   -0.01119    0.00695
 17 Pd   -0.00151   -0.00764    0.00178
 18 Pd    0.00020   -0.00445   -0.00231
 19 Pd   -0.00351   -0.00953    0.02304
 20 Pd    0.00243   -0.00375    0.00546
 21 Pd   -0.00169   -0.00818    0.00706
 22 Pd   -0.00351   -0.00510    0.02188
 23 Pd    0.02371    0.00759    0.01031
 24 Pd   -0.01051    0.00860    0.01549
 25 Pd   -0.00972   -0.00159    0.01607
 26 Pd    0.01468   -0.00820    0.01840
 27 Pd    0.02759   -0.00562   -0.01551
 28 Pd    0.00815    0.01561    0.01840
 29 Pd    0.01630   -0.00299   -0.02690
 30 Au    0.00213    0.00210   -0.04308
 31 Pd   -0.00586   -0.00126    0.00907
 32 Au   -0.00161    0.00618    0.01504
 33 Au   -0.00159    0.00874    0.03601
 34 Pd    0.00804    0.00431   -0.01061
 35 Pd   -0.01512    0.00296   -0.00065
 36 Au    0.00262   -0.01222    0.00293
 37 Pd   -0.01459   -0.00710    0.00218
 38 Pd   -0.00291    0.00543    0.02930
 39 Pd    0.00565    0.00805    0.01528
 40 Pd   -0.00929   -0.01091   -0.01452
 41 Pd    0.00211    0.00535   -0.00578
 42 Pd    0.00694    0.01099    0.00508
 43 Pd    0.00685    0.01350   -0.01803
 44 Pd   -0.00459   -0.00431   -0.01956
 45 Pd   -0.00835    0.01659   -0.00726
 46 Pd    0.00306   -0.00081   -0.04156
 47 Au   -0.00011   -0.00158   -0.01183
 48 Pd   -0.00229   -0.01169    0.00107
 49 Pd    0.00366   -0.00264   -0.02706
 50 Au   -0.00281   -0.01412   -0.00155
 51 Au   -0.00077    0.01012   -0.01790
 52 Pd    0.02360    0.01690   -0.01058
 53 Au   -0.00466   -0.00305   -0.02525
 54 Pd   -0.00879    0.01201    0.00426
 55 Pd   -0.02813    0.01403   -0.00683
 56 Pd    0.00871   -0.00192   -0.01488
 57 Pd   -0.00547    0.00332   -0.01563
 58 Pd   -0.01523   -0.00638   -0.03018
 59 Pd   -0.00650   -0.01195    0.01090
 60 Pd   -0.00474    0.02116    0.02298
 61 Pd   -0.02829   -0.00696    0.00417
 62 Au   -0.00592   -0.00582   -0.02060
 63 Pd    0.00315    0.00458   -0.03061

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    79.773    79.773   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    295.435   295.435   1.1% |
Hamiltonian:                               117.719     0.146   0.0% |
 Atomic:                                    10.769     9.044   0.0% |
  XC Correction:                             1.725     1.725   0.0% |
 Calculate atomic Hamiltonians:             22.982    22.982   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                83.731    83.731   0.3% |
LCAO initialization:                       258.328     0.427   0.0% |
 LCAO eigensolver:                          11.539     0.004   0.0% |
  Calculate projections:                     0.128     0.128   0.0% |
  DenseAtomicCorrection:                     0.123     0.123   0.0% |
  Distribute overlap matrix:                 0.321     0.321   0.0% |
  Orbital Layouts:                           1.016     1.016   0.0% |
  Potential matrix:                          9.802     9.802   0.0% |
  Sum over cells:                            0.146     0.146   0.0% |
 LCAO to grid:                             243.858   243.858   0.9% |
 Set positions (LCAO WFS):                   2.504     0.591   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.440     1.440   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                1.367     1.367   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               25866.090  1694.746   6.3% |--|
 Davidson:                               21506.663  4260.854  15.9% |-----|
  Apply H:                                1673.737  1638.415   6.1% |-|
   HMM T:                                   35.322    35.322   0.1% |
  Subspace diag:                          3190.888     0.054   0.0% |
   calc_h_matrix:                         2186.501   642.655   2.4% ||
    Apply H:                              1543.845  1509.252   5.6% |-|
     HMM T:                                 34.594    34.594   0.1% |
   diagonalize:                             75.046    75.046   0.3% |
   rotate_psi:                             929.287   929.287   3.5% ||
  calc. matrices:                         7298.392  4011.100  14.9% |-----|
   Apply H:                               3287.293  3216.751  12.0% |----|
    HMM T:                                  70.542    70.542   0.3% |
  diagonalize:                            3212.466  3212.466  12.0% |----|
  rotate_psi:                             1870.325  1870.325   7.0% |--|
 Density:                                 1714.346     0.012   0.0% |
  Atomic density matrices:                   4.426     4.426   0.0% |
  Mix:                                     646.091   646.091   2.4% ||
  Multipole moments:                         0.224     0.224   0.0% |
  Pseudo density:                         1063.592  1063.582   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              870.846     3.777   0.0% |
  Atomic:                                  207.218   163.933   0.6% |
   XC Correction:                           43.285    43.285   0.2% |
  Calculate atomic Hamiltonians:           497.067   497.067   1.8% ||
  Communicate:                               0.783     0.783   0.0% |
  Poisson:                                   1.921     1.921   0.0% |
  XC 3D grid:                              160.080   160.080   0.6% |
 Orthonormalize:                            79.489     0.004   0.0% |
  calc_s_matrix:                            15.015    15.015   0.1% |
  inverse-cholesky:                          1.028     1.028   0.0% |
  projections:                              42.680    42.680   0.2% |
  rotate_psi_s:                             20.762    20.762   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     253.027   253.027   0.9% |
-------------------------------------------------------------------
Total:                                             26871.824 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:44:33 2023
