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

User:   lacmarco@node439.cluster
Date:   Mon Mar 27 13:41:25 2023
Arch:   x86_64
Pid:    40122
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: 254.25 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       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    APd    PPd    Au                
                                                            
                Au    APd    PPd    PPd    Au               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Au     Au     Au     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 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 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 Au     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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    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 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 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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 13:49:45  -240.179909
iter:   2 13:53:02  -223.940555  -1.29  -1.20
iter:   3 13:56:17  -233.549573  -1.38  -1.27
iter:   4 13:59:33  -213.108782  -1.19  -1.25
iter:   5 14:02:18  -200.968550  -0.76  -1.37
iter:   6 14:05:31  -193.383222  -1.80  -1.70
iter:   7 14:08:49  -188.618018  -2.00  -1.79
iter:   8 14:12:06  -187.107489  -2.35  -1.85
iter:   9 14:15:16  -187.846356  -2.19  -1.94
iter:  10 14:18:30  -185.998824  -2.45  -2.01
iter:  11 14:21:43  -185.714096  -3.14  -2.13
iter:  12 14:24:55  -185.522797c -3.08  -2.17
iter:  13 14:28:09  -185.399683c -3.09  -2.25
iter:  14 14:31:29  -185.303186c -3.11  -2.31
iter:  15 14:34:46  -185.395922c -3.40  -2.41
iter:  16 14:38:04  -185.245723c -3.51  -2.45
iter:  17 14:41:21  -185.177195c -3.82  -2.54
iter:  18 14:44:37  -185.137035c -3.78  -2.65
iter:  19 14:47:49  -185.129112c -4.33  -2.82
iter:  20 14:51:01  -185.118522c -4.46  -2.90
iter:  21 14:54:13  -185.115030c -4.37  -2.98
iter:  22 14:57:25  -185.115820c -4.64  -3.08
iter:  23 15:00:40  -185.104994c -4.81  -3.08
iter:  24 15:03:56  -185.101207c -5.01  -3.31
iter:  25 15:07:12  -185.103747c -5.19  -3.39
iter:  26 15:10:27  -185.100608c -5.64  -3.42
iter:  27 15:13:44  -185.100780c -6.02  -3.48
iter:  28 15:17:02  -185.101635c -5.66  -3.52
iter:  29 15:20:19  -185.101302c -5.73  -3.48
iter:  30 15:23:35  -185.100691c -6.25  -3.64
iter:  31 15:26:53  -185.101427c -6.06  -3.68
iter:  32 15:30:12  -185.100763c -6.18  -3.80
iter:  33 15:33:27  -185.101060c -6.38  -3.77
iter:  34 15:36:45  -185.100897c -6.79  -4.01c
iter:  35 15:39:58  -185.101071c -6.86  -4.05c
iter:  36 15:43:13  -185.100752c -6.74  -4.12c
iter:  37 15:46:33  -185.100784c -6.82  -4.26c
iter:  38 15:49:50  -185.100596c -7.19  -4.40c
iter:  39 15:53:09  -185.100717c -7.57c -4.39c

Converged after 39 iterations.

Dipole moment: (-32.878017, -0.014891, 0.009243) |e|*Ang

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

Kinetic:       -311.311157
Potential:      +41.529830
External:        +0.000000
XC:             +90.651330
Entropy (-ST):   -3.476913
Local:           -4.232264
--------------------------
Free energy:   -186.839174
Extrapolated:  -185.100717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43873    1.45802
  0   476     -0.42244    1.39129
  0   477     -0.41496    1.35917
  0   478     -0.39750    1.28088

  1   475     -0.35865    1.09410
  1   476     -0.34846    1.04344
  1   477     -0.33781    0.99020
  1   478     -0.31654    0.88436


Fermi level: -0.33977

No gap

Forces in eV/Ang:
  0 Pd    0.00642   -0.25152    0.06613
  1 Au    0.03079   -0.27049   -0.66558
  2 Pd   -0.07001   -0.11722    0.04950
  3 Au    0.29435   -0.19096   -0.44827
  4 Pd    0.24411   -0.11912    0.25688
  5 Pd    0.03274   -0.11286    0.28909
  6 Pd    0.17727   -0.31616    0.48808
  7 Pd    0.08892   -0.30259    0.24238
  8 Pd   -0.10163   -0.09811   -0.18599
  9 Pd   -0.09988   -0.02467   -0.18464
 10 Pd    0.08888   -0.09069   -0.28409
 11 Pd   -0.03489   -0.05663   -0.17665
 12 Pd    0.04462    0.04972    0.02865
 13 Pd    0.10743   -0.02033   -0.01396
 14 Au    0.10760    0.17719    0.43855
 15 Au   -0.09530   -0.18909    0.43616
 16 Au    0.12472    0.04500   -0.86504
 17 Pd    0.20949    0.21133   -0.07473
 18 Pd    0.29164    0.08147   -0.05835
 19 Pd   -0.12684    0.02147    0.07419
 20 Pd   -0.18858    0.22395    0.23597
 21 Pd   -0.04047   -0.01566    0.07011
 22 Pd    0.08709    0.16295    0.05905
 23 Au    0.42666    0.09562    0.25997
 24 Pd    0.08737    0.19239   -0.05006
 25 Pd   -0.00629   -0.00873   -0.02720
 26 Pd   -0.14732    0.22408    0.09634
 27 Pd   -0.01302   -0.00614   -0.03690
 28 Pd   -0.08152   -0.12115   -0.07017
 29 Pd   -0.01874    0.05196   -0.11427
 30 Pd   -0.06702   -0.12468   -0.09314
 31 Pd    0.06180    0.13183   -0.07026
 32 Pd    0.07419    0.12051    0.06545
 33 Pd   -0.00061   -0.00220    0.08294
 34 Pd   -0.00650   -0.00560    0.09359
 35 Au   -0.33004   -0.08521   -0.62392
 36 Au    0.10108   -0.32859    0.27523
 37 Pd   -0.11758   -0.29709    0.22378
 38 Pd   -0.46534   -0.15654    0.05002
 39 Pd    0.00205    0.00745    0.12060
 40 Pd   -0.10664   -0.04933   -0.21437
 41 Au   -0.13913   -0.07877    0.42677
 42 Pd    0.12477   -0.24418    0.07948
 43 Pd    0.21490   -0.04344    0.28666
 44 Pd   -0.21233    0.13419   -0.07492
 45 Pd   -0.11565   -0.02758   -0.08282
 46 Pd    0.09094    0.04727    0.00711
 47 Pd    0.06286    0.01103    0.02770
 48 Pd   -0.24963   -0.03529   -0.07833
 49 Au   -0.21482    0.15442   -0.61465
 50 Pd   -0.12640    0.00045   -0.42089
 51 Au    0.09584    0.33430   -0.68174
 52 Pd    0.09519    0.39921    0.25355
 53 Au    0.01002    0.13774    0.48806
 54 Pd    0.00648    0.45390    0.36944
 55 Au   -0.40171    0.18298    0.04719
 56 Pd    0.09349    0.26973    0.27853
 57 Pd   -0.10832   -0.04710   -0.19558
 58 Pd   -0.03384    0.07212    0.20775
 59 Pd    0.12991   -0.03786   -0.17450
 60 Pd    0.15010   -0.01797   -0.08191
 61 Pd    0.01116    0.00322   -0.06399
 62 Au   -0.00066    0.00700    0.41827
 63 Pd   -0.06742   -0.11074   -0.08968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702914   -0.025152   10.006613    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124115    2.430323    9.933442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532800   -0.011722   10.004950    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.988000    2.438276    9.955173    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401740    3.264584   12.342521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961839    0.807838   12.345741    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557528    3.244880   12.365640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129928    0.788865   12.341071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529637    1.628437   14.615066    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948577    4.093153   14.615201    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386217    1.629179   14.605256    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792605    4.089957   14.616000    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219320    4.919716   16.953362    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806837    2.455339   16.949101    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388089    4.932463   16.994353    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.949035    2.438463   16.994113    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552272    4.919245    9.913496    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979514    7.393249    9.992527    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406494    4.922891    9.994165    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783410    7.374263   10.007419    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196000    8.213635   12.340430    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792047    5.732302   12.323843    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386038    8.207535   12.322738    ( 0.0000,  0.0000,  0.0000)
  23 Au     8.001231    5.743431   12.342829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386067    6.572231   14.628659    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795465    9.009491   14.630945    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200126    6.575401   14.643299    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632321    9.009750   14.629976    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369178   -0.012115   16.943481    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631749    7.377312   16.939071    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533098   -0.012468   16.941184    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802274    7.385299   16.943472    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384748    0.012051   10.006545    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796033    2.457152   10.008294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864093   -0.000560   10.009359    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.250503    2.448851    9.937608    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712380    3.243637   12.344355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271750    0.789415   12.339211    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.168324    3.260842   12.321834    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796299    0.819869   12.328893    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204194    1.633315   14.612228    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619709    4.087743   14.676342    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714749    1.613830   14.641613    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142526    4.091276   14.662331    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518567    4.928163   16.943005    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109471    2.454614   16.942216    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711366    4.919471   16.951209    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289793    2.458475   16.953268    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189896    4.911216    9.992167    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.612141    7.387558    9.938535    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.689631    4.914789    9.957911    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130620    7.405546    9.931826    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549319    8.231161   12.342188    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.122038    5.747642   12.365638    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053035    8.236631   12.353777    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.593452    5.752166   12.321552    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061736    6.579965   14.661518    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460319    9.005654   14.614107    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536417    6.560204   14.654440    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971556    9.006579   14.616215    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717282   -0.001797   16.942307    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959681    7.372438   16.944099    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864677    0.000700   16.992325    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114295    7.361042   16.941530    ( 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 15:57:51  -202.789840  -1.24
iter:   2 16:01:05  -229.238678  -1.23  -1.73
iter:   3 16:04:20  -190.033858  -1.79  -1.53
iter:   4 16:07:41  -186.698313  -2.35  -2.05
iter:   5 16:11:01  -186.268544  -2.69  -2.27
iter:   6 16:14:19  -185.920406  -3.03  -2.33
iter:   7 16:17:33  -185.640461  -3.45  -2.43
iter:   8 16:20:48  -185.590070c -3.51  -2.64
iter:   9 16:24:05  -185.558486c -3.69  -2.73
iter:  10 16:27:19  -185.543234c -4.24  -2.86
iter:  11 16:30:34  -185.543685c -4.59  -2.95
iter:  12 16:33:49  -185.532922c -4.68  -2.98
iter:  13 16:37:04  -185.535935c -4.67  -3.08
iter:  14 16:40:20  -185.530977c -4.69  -3.14
iter:  15 16:43:37  -185.530444c -5.15  -3.24
iter:  16 16:46:53  -185.529132c -5.27  -3.32
iter:  17 16:50:07  -185.529598c -5.44  -3.36
iter:  18 16:53:24  -185.528230c -5.55  -3.41
iter:  19 16:56:42  -185.527422c -5.49  -3.45
iter:  20 16:59:59  -185.527165c -5.79  -3.60
iter:  21 17:03:16  -185.527249c -5.71  -3.61
iter:  22 17:06:35  -185.526607c -6.01  -3.73
iter:  23 17:09:51  -185.527361c -5.94  -3.80
iter:  24 17:13:09  -185.526591c -6.32  -3.80
iter:  25 17:16:29  -185.526677c -6.71  -3.95
iter:  26 17:19:50  -185.526597c -6.65  -3.99
iter:  27 17:23:06  -185.526798c -6.62  -4.03c
iter:  28 17:26:26  -185.526574c -6.79  -4.09c
iter:  29 17:29:44  -185.526828c -6.94  -4.15c
iter:  30 17:33:01  -185.526619c -7.08  -4.19c
iter:  31 17:36:17  -185.526706c -7.46c -4.25c

Converged after 31 iterations.

Dipole moment: (-32.844397, 1.534299, 0.026240) |e|*Ang

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

Kinetic:       -332.773914
Potential:      +59.839390
External:        +0.000000
XC:             +93.338090
Entropy (-ST):   -3.493053
Local:           -4.183746
--------------------------
Free energy:   -187.273233
Extrapolated:  -185.526706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44421    1.45245
  0   476     -0.42420    1.36941
  0   477     -0.41896    1.34654
  0   478     -0.39851    1.25362

  1   475     -0.36816    1.10708
  1   476     -0.35570    1.04520
  1   477     -0.34388    0.98614
  1   478     -0.32958    0.91481


Fermi level: -0.34666

No gap

Forces in eV/Ang:
  0 Pd   -0.01473   -0.02372    0.09309
  1 Au   -0.00235   -0.04391   -0.19485
  2 Pd   -0.01005   -0.02890    0.09306
  3 Au    0.04057    0.01338   -0.10998
  4 Pd   -0.05545   -0.07312   -0.04832
  5 Pd    0.00506    0.02302   -0.02197
  6 Pd    0.07614   -0.05074   -0.19118
  7 Pd   -0.00439   -0.02926   -0.06391
  8 Pd    0.04095   -0.09373    0.13453
  9 Pd    0.08497   -0.03385    0.23151
 10 Pd   -0.04840   -0.01562    0.07536
 11 Pd   -0.10640    0.06997    0.11069
 12 Pd   -0.02248    0.06432    0.05349
 13 Pd    0.00896    0.00183   -0.09488
 14 Au   -0.01102   -0.00131    0.13105
 15 Au   -0.01327   -0.01221    0.11084
 16 Au    0.03905    0.01918   -0.18299
 17 Pd    0.03235    0.02877    0.06012
 18 Pd    0.05154    0.00580    0.02599
 19 Pd   -0.03272   -0.00409    0.09630
 20 Pd   -0.00571    0.02105    0.00214
 21 Pd    0.02445    0.05497    0.03675
 22 Pd    0.04768    0.03464    0.00619
 23 Au   -0.09629    0.01761   -0.17859
 24 Pd    0.05622    0.03818    0.13268
 25 Pd    0.00401   -0.01211    0.06728
 26 Pd   -0.04190    0.05312    0.05893
 27 Pd   -0.06867    0.03073    0.07935
 28 Pd   -0.00958   -0.05530   -0.10691
 29 Pd   -0.02880    0.02147   -0.03378
 30 Pd   -0.02525   -0.04078   -0.09877
 31 Pd    0.01634    0.06835   -0.01448
 32 Pd    0.02543    0.01328    0.09360
 33 Pd   -0.02505   -0.01776    0.02622
 34 Pd    0.01045    0.02922    0.08072
 35 Au   -0.01844   -0.02061   -0.17238
 36 Au   -0.07633   -0.06127   -0.12479
 37 Pd    0.02000    0.07053   -0.03910
 38 Pd    0.07366   -0.05960   -0.05543
 39 Pd   -0.00493    0.00286   -0.03979
 40 Pd   -0.00279   -0.12852    0.04223
 41 Au    0.02843    0.03447   -0.01428
 42 Pd   -0.00975   -0.09690    0.07140
 43 Pd   -0.01786   -0.02791    0.14887
 44 Pd    0.01247    0.01611    0.00485
 45 Pd   -0.03038   -0.04011   -0.03005
 46 Pd    0.02778    0.03470    0.07032
 47 Pd    0.02219   -0.07499    0.04752
 48 Pd   -0.06747   -0.00353   -0.02073
 49 Au   -0.01499    0.04596   -0.19861
 50 Pd   -0.01004    0.00584   -0.00010
 51 Au    0.00323    0.00396   -0.15471
 52 Pd   -0.01351   -0.03631   -0.02128
 53 Au    0.03519    0.05360   -0.18700
 54 Pd   -0.03491    0.01376   -0.11540
 55 Au    0.02702    0.01914   -0.04104
 56 Pd   -0.09101    0.02030    0.08808
 57 Pd    0.07416    0.06037    0.12711
 58 Pd    0.08341    0.08245    0.09424
 59 Pd   -0.00394   -0.00051    0.12939
 60 Pd    0.02843   -0.03707   -0.05171
 61 Pd    0.01438    0.04669   -0.05206
 62 Au    0.00864   -0.02647    0.11508
 63 Pd   -0.01220    0.03128    0.01760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701407   -0.030580   10.017359    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.124216    2.422512    9.904905    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530919   -0.016167   10.015503    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995727    2.437523    9.938234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398588    3.255373   12.340280    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962757    0.809014   12.346697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567730    3.235812   12.350720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130476    0.782258   12.336991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532867    1.617255   14.627370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956549    4.089238   14.637927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382042    1.626463   14.610086    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780788    4.096816   14.625853    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217420    4.927187   16.959431    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809030    2.455301   16.938760    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388140    4.934353   17.013441    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.946518    2.434986   17.011005    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.557891    4.921818    9.883947    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.985387    7.398758    9.998122    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.415367    4.924447    9.996286    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.778445    7.374070   10.018603    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193226    8.218461   12.343364    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794207    5.738022   12.328590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392152    8.213119   12.324079    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.995788    5.746416   12.326645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393100    6.578533   14.642322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795823    9.008091   14.637852    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193942    6.583669   14.650726    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624803    9.012977   14.638068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367216   -0.019438   16.931205    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628443    7.380211   16.934137    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529621   -0.018273   16.929519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804736    7.394145   16.941113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388327    0.014858   10.017338    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793337    2.455221   10.012057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865140    0.002511   10.019093    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.244742    2.445663    9.911960    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.705348    3.233296   12.334119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272548    0.793578   12.337580    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.170896    3.252653   12.316459    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795793    0.820261   12.326005    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202672    1.618958   14.614303    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621166    4.090538   14.679701    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715132    1.600634   14.650185    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143072    4.087784   14.681590    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517472    4.931429   16.942667    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104886    2.449994   16.938043    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715389    4.923736   16.958836    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292894    2.450555   16.958685    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.179795    4.910433    9.989046    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.608070    7.394259    9.910179    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687106    4.915421    9.953076    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132065    7.409802    9.907412    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548961    8.231839   12.342811    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125929    5.754972   12.351166    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049363    8.243309   12.345628    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.591747    5.756316   12.317689    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053041    6.585234   14.674161    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467036    9.011592   14.625505    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544979    6.569878   14.666934    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972621    9.006090   14.628100    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722052   -0.005981   16.935819    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961352    7.377485   16.937779    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865597   -0.002060   17.009467    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112213    7.363129   16.942390    ( 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 17:41:04  -188.589694  -2.15
iter:   2 17:44:20  -198.589458  -1.85  -2.10
iter:   3 17:47:39  -186.831573  -2.32  -1.81
iter:   4 17:50:57  -185.818617  -3.09  -2.36
iter:   5 17:54:15  -185.646866  -3.60  -2.68
iter:   6 17:57:35  -185.610117c -4.03  -2.89
iter:   7 18:00:55  -185.597056c -4.46  -3.02
iter:   8 18:04:09  -185.588777c -4.40  -3.13
iter:   9 18:07:24  -185.590722c -4.76  -3.29
iter:  10 18:10:39  -185.587543c -5.26  -3.29
iter:  11 18:14:00  -185.586709c -5.51  -3.37
iter:  12 18:17:20  -185.585831c -5.76  -3.47
iter:  13 18:20:45  -185.585302c -5.38  -3.56
iter:  14 18:24:03  -185.585184c -5.82  -3.71
iter:  15 18:27:21  -185.585270c -6.33  -3.77
iter:  16 18:30:40  -185.585197c -6.38  -3.82
iter:  17 18:33:55  -185.585188c -6.20  -3.77
iter:  18 18:37:12  -185.584985c -6.29  -3.94
iter:  19 18:40:29  -185.584901c -6.49  -4.02c
iter:  20 18:43:50  -185.584865c -6.83  -4.15c
iter:  21 18:47:08  -185.584951c -6.90  -4.21c
iter:  22 18:50:28  -185.584842c -7.20  -4.29c
iter:  23 18:53:44  -185.584929c -6.99  -4.26c
iter:  24 18:57:08  -185.584876c -7.33  -4.39c
iter:  25 19:00:27  -185.584895c -7.74c -4.48c

Converged after 25 iterations.

Dipole moment: (-32.050663, 2.956578, 0.032817) |e|*Ang

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

Kinetic:       -335.493847
Potential:      +61.982596
External:        +0.000000
XC:             +93.933588
Entropy (-ST):   -3.494813
Local:           -4.259826
--------------------------
Free energy:   -187.332301
Extrapolated:  -185.584895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44964    1.45617
  0   476     -0.42787    1.36587
  0   477     -0.41966    1.32977
  0   478     -0.40024    1.24068

  1   475     -0.37156    1.10172
  1   476     -0.35882    1.03835
  1   477     -0.34861    0.98734
  1   478     -0.33585    0.92368


Fermi level: -0.35114

No gap

Forces in eV/Ang:
  0 Pd   -0.01773    0.03133    0.02553
  1 Au   -0.00556    0.01309   -0.10390
  2 Pd    0.01301    0.00861    0.03897
  3 Au   -0.02976    0.02432   -0.08902
  4 Pd   -0.05104    0.01709   -0.00518
  5 Pd   -0.01282    0.02464   -0.02261
  6 Pd   -0.02570    0.02900   -0.12101
  7 Pd    0.00030    0.08527   -0.02773
  8 Pd    0.02752    0.01930    0.03388
  9 Pd    0.01932    0.00853    0.07577
 10 Pd   -0.03776    0.00729    0.06767
 11 Pd   -0.01439    0.02823    0.04852
 12 Pd   -0.00095    0.02685    0.04038
 13 Pd   -0.00110   -0.00276   -0.05924
 14 Au   -0.01577   -0.00080    0.12599
 15 Au    0.00345   -0.00742    0.10026
 16 Au    0.00598   -0.00510   -0.11133
 17 Pd   -0.02089    0.00402    0.01269
 18 Pd   -0.00617   -0.00877    0.00605
 19 Pd    0.00945   -0.00903    0.03609
 20 Pd    0.07252   -0.03250   -0.00741
 21 Pd   -0.00713   -0.00853    0.07400
 22 Pd   -0.02739   -0.01498    0.09476
 23 Au   -0.06046   -0.04877    0.00405
 24 Pd   -0.02490   -0.03038    0.01878
 25 Pd   -0.01666   -0.00011   -0.02100
 26 Pd    0.01294   -0.02508   -0.01031
 27 Pd    0.00656   -0.00019   -0.03033
 28 Pd    0.00119   -0.00754   -0.03070
 29 Pd   -0.02096   -0.00008    0.04723
 30 Pd    0.00213    0.00381    0.02516
 31 Pd   -0.00701    0.01050    0.07592
 32 Pd    0.00445   -0.01171    0.02469
 33 Pd   -0.00420   -0.00745   -0.02654
 34 Pd    0.00810    0.00529    0.02927
 35 Au    0.03311    0.01271   -0.12055
 36 Au    0.03419    0.03212   -0.07860
 37 Pd    0.01623    0.04815   -0.01583
 38 Pd    0.07739    0.01135    0.01042
 39 Pd   -0.00007   -0.01388    0.02646
 40 Pd    0.01880   -0.02089    0.04394
 41 Au   -0.01295   -0.01592   -0.04885
 42 Pd   -0.02500    0.00904   -0.03283
 43 Pd   -0.01078   -0.00181   -0.08944
 44 Pd    0.04156    0.00469    0.06257
 45 Pd   -0.00447   -0.02919    0.03744
 46 Pd   -0.01905    0.00975    0.08746
 47 Pd   -0.00472   -0.02880    0.02501
 48 Pd    0.01015    0.00946   -0.00842
 49 Au    0.00739   -0.01509   -0.10001
 50 Pd    0.00156   -0.00008    0.03154
 51 Au   -0.00256   -0.02571   -0.09100
 52 Pd   -0.02648   -0.04381   -0.00506
 53 Au   -0.00694   -0.03770   -0.07032
 54 Pd   -0.02181   -0.06774   -0.06755
 55 Au    0.07219    0.01328   -0.04283
 56 Pd   -0.01624   -0.00672   -0.07056
 57 Pd    0.02700    0.00961    0.04149
 58 Pd    0.02733   -0.00954   -0.05825
 59 Pd   -0.01666    0.00881    0.04759
 60 Pd   -0.00700   -0.02664    0.04198
 61 Pd    0.01813    0.02132    0.03951
 62 Au    0.00263   -0.00290    0.11082
 63 Pd    0.00082    0.03062    0.06390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698483   -0.029604   10.025204    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123648    2.420043    9.877012    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531625   -0.017250   10.025000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.996038    2.439627    9.917770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391644    3.253590   12.339890    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961539    0.812257   12.345344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569004    3.234787   12.330988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131130    0.789779   12.332808    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537335    1.615106   14.635788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961745    4.088767   14.655967    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375783    1.625986   14.619721    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774167    4.102974   14.635336    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216766    4.933878   16.967302    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810211    2.454824   16.926788    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386534    4.935775   17.039640    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.945582    2.431800   17.032903    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561415    4.922326    9.853765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.985790    7.402369   10.001631    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.419267    4.924239    9.997645    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.777231    7.372883   10.028067    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201027    8.216972   12.344567    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793897    5.739002   12.340647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.391222    8.213993   12.337562    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.987531    5.741459   12.322156    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392858    6.577752   14.649855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793699    9.007499   14.637565    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.192636    6.584497   14.652631    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622738    9.014162   14.636940    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366252   -0.023808   16.922060    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624281    7.381548   16.938056    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528268   -0.020555   16.927992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805021    7.399544   16.950065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390634    0.014912   10.025085    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791737    2.453471   10.010321    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866598    0.004374   10.027176    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.245472    2.445757    9.883131    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.707690    3.232143   12.320904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274496    0.800283   12.335847    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.180146    3.250321   12.316021    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795599    0.818584   12.328990    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204124    1.610426   14.620017    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619358    4.089121   14.676377    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712494    1.595675   14.649435    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142811    4.086003   14.678292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521659    4.933919   16.950584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102003    2.444183   16.941084    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.714792    4.926893   16.973519    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293736    2.443706   16.964241    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.176148    4.911240    9.986364    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.606526    7.395508    9.883108    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685772    4.915655    9.953541    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132711    7.409505    9.882756    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545705    8.228038   12.343522    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126536    5.753357   12.338400    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045061    8.238850   12.335122    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.598948    5.760519   12.310679    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047952    6.587579   14.670817    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472740    9.014945   14.634553    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551775    6.572639   14.664861    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971386    9.006911   14.638248    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723626   -0.011239   16.938585    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964474    7.382294   16.940360    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866300   -0.003475   17.032794    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111218    7.367532   16.950878    ( 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 19:05:18  -186.418722  -2.52
iter:   2 19:08:37  -187.956945  -2.53  -2.37
iter:   3 19:11:55  -186.369311  -2.82  -2.17
iter:   4 19:15:13  -185.659257  -3.73  -2.40
iter:   5 19:18:32  -185.638110  -4.44  -2.99
iter:   6 19:21:51  -185.627588c -4.34  -3.09
iter:   7 19:25:08  -185.624154c -4.90  -3.20
iter:   8 19:28:30  -185.620254c -4.89  -3.33
iter:   9 19:31:52  -185.620952c -5.44  -3.48
iter:  10 19:35:11  -185.620470c -5.56  -3.50
iter:  11 19:38:29  -185.619642c -5.91  -3.52
iter:  12 19:41:49  -185.619128c -5.94  -3.63
iter:  13 19:45:11  -185.618943c -5.76  -3.79
iter:  14 19:48:31  -185.618708c -6.28  -3.85
iter:  15 19:51:54  -185.618802c -6.65  -3.91
iter:  16 19:55:15  -185.618665c -6.72  -3.99
iter:  17 19:58:34  -185.618645c -6.49  -3.93
iter:  18 20:01:54  -185.618405c -6.52  -4.13c
iter:  19 20:05:13  -185.618428c -7.13  -4.30c
iter:  20 20:08:33  -185.618381c -7.28  -4.39c
iter:  21 20:11:53  -185.618525c -7.22  -4.44c
iter:  22 20:15:13  -185.618423c -7.37  -4.53c
iter:  23 20:18:32  -185.618487c -7.49c -4.48c

Converged after 23 iterations.

Dipole moment: (-31.414088, 3.942213, 0.036263) |e|*Ang

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

Kinetic:       -340.563183
Potential:      +66.108685
External:        +0.000000
XC:             +94.870812
Entropy (-ST):   -3.486481
Local:           -4.291561
--------------------------
Free energy:   -187.361727
Extrapolated:  -185.618487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45452    1.45854
  0   476     -0.43286    1.36894
  0   477     -0.42014    1.31273
  0   478     -0.40360    1.23631

  1   475     -0.37416    1.09343
  1   476     -0.36096    1.02767
  1   477     -0.35297    0.98773
  1   478     -0.33961    0.92108


Fermi level: -0.35542

No gap

Forces in eV/Ang:
  0 Pd    0.00184    0.03281    0.01194
  1 Au   -0.00296    0.03187   -0.05928
  2 Pd    0.01445    0.02248    0.00401
  3 Au   -0.03273    0.00898   -0.04772
  4 Pd    0.00656    0.02376    0.01977
  5 Pd    0.00136    0.02929   -0.00927
  6 Pd   -0.03945    0.04564   -0.03447
  7 Pd    0.01410    0.05653    0.00415
  8 Pd   -0.00604    0.07920   -0.03364
  9 Pd   -0.03877    0.00904   -0.01855
 10 Pd   -0.01104    0.02680    0.00097
 11 Pd    0.03129   -0.01714    0.00735
 12 Pd    0.00966   -0.01088    0.00620
 13 Pd   -0.00589    0.00713    0.00279
 14 Au    0.00338    0.00439    0.08112
 15 Au    0.00243    0.00534    0.06729
 16 Au   -0.01316   -0.00026   -0.06140
 17 Pd   -0.02903   -0.01782    0.01833
 18 Pd   -0.03502   -0.00788    0.02001
 19 Pd    0.01817    0.00050    0.04050
 20 Pd    0.03052   -0.02154   -0.01964
 21 Pd   -0.00805   -0.04241    0.03246
 22 Pd   -0.03658   -0.02303    0.05437
 23 Au   -0.00533   -0.05062    0.03874
 24 Pd   -0.04445   -0.04896    0.02028
 25 Pd    0.00308    0.00932   -0.02134
 26 Pd    0.03145   -0.03547   -0.00639
 27 Pd    0.03095   -0.02211   -0.05368
 28 Pd   -0.00005    0.01428    0.02620
 29 Pd   -0.00018   -0.00983    0.03369
 30 Pd    0.00873    0.01438    0.05120
 31 Pd   -0.01451   -0.03050    0.06122
 32 Pd   -0.01088   -0.01453   -0.01435
 33 Pd    0.01873    0.00668   -0.00527
 34 Pd   -0.00373   -0.00568    0.00821
 35 Au    0.02230    0.02843   -0.05027
 36 Au    0.03917    0.03849   -0.05169
 37 Pd   -0.00567    0.00625    0.00253
 38 Pd    0.01228    0.03224    0.00278
 39 Pd   -0.00929    0.00620    0.06329
 40 Pd    0.00834    0.03800    0.02077
 41 Au    0.00188   -0.01685    0.01037
 42 Pd    0.00381    0.06394   -0.04531
 43 Pd   -0.00311    0.01754   -0.08233
 44 Pd    0.00200   -0.00116    0.03049
 45 Pd    0.00716    0.01067    0.01993
 46 Pd   -0.01969   -0.01354   -0.00604
 47 Pd   -0.00740    0.01939   -0.00796
 48 Pd    0.04272    0.00301    0.02187
 49 Au    0.01356   -0.03152   -0.03793
 50 Pd    0.01737   -0.00262   -0.01682
 51 Au   -0.00249   -0.02899   -0.03481
 52 Pd   -0.02677   -0.01471   -0.00042
 53 Au    0.00827   -0.03357   -0.03218
 54 Pd    0.02877   -0.04911   -0.02579
 55 Au    0.01013   -0.01362   -0.03805
 56 Pd    0.04980   -0.02743   -0.04545
 57 Pd   -0.01010   -0.03873   -0.02075
 58 Pd   -0.04647   -0.05547   -0.04448
 59 Pd   -0.02797    0.01276    0.00646
 60 Pd   -0.01598    0.00114    0.05624
 61 Pd    0.00245   -0.01312    0.06291
 62 Au   -0.00069    0.00670    0.06999
 63 Pd    0.00818   -0.01153    0.01783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697537   -0.025903   10.031969    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123069    2.422039    9.853654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533433   -0.015437   10.031026    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993295    2.441452    9.901108    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389618    3.254066   12.341761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961636    0.817779   12.343642    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566355    3.238843   12.316109    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133404    0.798364   12.330916    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538661    1.622896   14.636818    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959880    4.088870   14.664659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371266    1.629043   14.624058    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773624    4.104128   14.641857    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217407    4.936146   16.971972    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810191    2.455732   16.921105    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386504    4.937149   17.063257    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.945067    2.430922   17.052765    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561917    4.923103    9.829396    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.983165    7.402113   10.006847    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.417476    4.923408   10.001539    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.778251    7.372564   10.039493    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206908    8.214613   12.342658    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793299    5.734775   12.349806    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387338    8.212321   12.349314    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.982628    5.733591   12.321753    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388281    6.572077   14.658665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793682    9.008299   14.636376    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195222    6.581716   14.654210    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624549    9.012204   14.631212    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365514   -0.024857   16.920016    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622234    7.381254   16.942679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528253   -0.020603   16.931776    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803639    7.398949   16.960678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390617    0.013506   10.028052    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793251    2.453425   10.010074    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866749    0.004919   10.033157    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.247577    2.449063    9.861592    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.711889    3.234791   12.306800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274536    0.804423   12.335080    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.185547    3.252194   12.314751    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794066    0.819132   12.337978    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205388    1.609642   14.625318    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619687    4.087173   14.677519    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712326    1.600090   14.645036    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.142243    4.087117   14.670681    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522960    4.935205   16.957066    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101088    2.442899   16.943675    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712838    4.926938   16.978703    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293705    2.442438   16.966072    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.178731    4.911704    9.987996    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.607128    7.393035    9.863048    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687329    4.915517    9.950286    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132839    7.406127    9.864959    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540789    8.224716   12.343585    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.128970    5.750014   12.325837    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047019    8.232028   12.325967    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.602233    5.760671   12.302200    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051238    6.585477   14.666659    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474796    9.011973   14.637361    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549331    6.568032   14.661207    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967204    9.008866   14.645386    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722939   -0.013635   16.945682    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966120    7.383102   16.948398    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.866647   -0.003669   17.053514    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111610    7.367738   16.956041    ( 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 20:23:18  -185.968285  -2.74
iter:   2 20:26:35  -185.800897  -3.06  -2.54
iter:   3 20:29:52  -185.746598c -3.75  -2.79
iter:   4 20:33:11  -185.678362c -4.14  -2.76
iter:   5 20:36:29  -185.644906c -4.77  -2.94
iter:   6 20:39:45  -185.640422c -4.70  -3.27
iter:   7 20:43:03  -185.639134c -5.11  -3.44
iter:   8 20:46:21  -185.638956c -5.57  -3.54
iter:   9 20:49:25  -185.638375c -5.89  -3.60
iter:  10 20:52:35  -185.640229c -5.53  -3.66
iter:  11 20:55:46  -185.638420c -5.76  -3.63
iter:  12 20:58:57  -185.638078c -6.23  -3.77
iter:  13 21:02:09  -185.637956c -6.62  -3.96
iter:  14 21:05:20  -185.637916c -6.70  -4.01c
iter:  15 21:08:35  -185.637615c -6.51  -4.09c
iter:  16 21:11:48  -185.637736c -6.76  -4.10c
iter:  17 21:15:01  -185.637591c -7.12  -4.23c
iter:  18 21:18:12  -185.637591c -7.26  -4.32c
iter:  19 21:21:22  -185.637566c -7.26  -4.42c
iter:  20 21:24:34  -185.637599c -7.25  -4.55c
iter:  21 21:27:46  -185.637558c -7.68c -4.64c

Converged after 21 iterations.

Dipole moment: (-31.631650, 4.193024, 0.037025) |e|*Ang

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

Kinetic:       -345.357928
Potential:      +70.075962
External:        +0.000000
XC:             +95.689380
Entropy (-ST):   -3.478240
Local:           -4.305852
--------------------------
Free energy:   -187.376678
Extrapolated:  -185.637558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45813    1.45883
  0   476     -0.43735    1.37303
  0   477     -0.42206    1.30542
  0   478     -0.40697    1.23550

  1   475     -0.37640    1.08699
  1   476     -0.36299    1.02012
  1   477     -0.35635    0.98691
  1   478     -0.34215    0.91611


Fermi level: -0.35896

No gap

Forces in eV/Ang:
  0 Pd    0.01088    0.00968    0.01028
  1 Au    0.00072    0.01680   -0.02672
  2 Pd    0.00814    0.01281   -0.01657
  3 Au   -0.00092   -0.00288   -0.00259
  4 Pd    0.02395    0.00676    0.01212
  5 Pd    0.01434    0.01677   -0.00345
  6 Pd   -0.01428    0.02653   -0.01348
  7 Pd    0.01201    0.00688    0.00716
  8 Pd   -0.00618    0.05801   -0.03054
  9 Pd   -0.03288    0.00164   -0.02302
 10 Pd   -0.00293    0.01705   -0.00588
 11 Pd    0.02442   -0.02355    0.00017
 12 Pd    0.00821   -0.02484    0.00154
 13 Pd   -0.00884    0.00497    0.04370
 14 Au    0.00488   -0.01211    0.02662
 15 Au    0.00162    0.01529    0.01869
 16 Au   -0.00764    0.00245   -0.02918
 17 Pd   -0.00731   -0.01146    0.02166
 18 Pd   -0.01607   -0.00338    0.01883
 19 Pd    0.00585    0.00422    0.03211
 20 Pd   -0.00026   -0.00649   -0.01247
 21 Pd   -0.01118   -0.02910    0.01298
 22 Pd   -0.02471   -0.01960    0.02440
 23 Au    0.02764   -0.01411    0.04260
 24 Pd   -0.03178   -0.03380    0.02537
 25 Pd    0.01066    0.00760    0.00814
 26 Pd    0.02241   -0.01871   -0.00194
 27 Pd    0.02663   -0.01068   -0.03296
 28 Pd    0.00367    0.01478    0.03184
 29 Pd    0.01677   -0.00876    0.00243
 30 Pd    0.00684    0.01210    0.01963
 31 Pd   -0.00349   -0.02791    0.02225
 32 Pd   -0.00510   -0.00297   -0.01937
 33 Pd    0.01110    0.00518    0.01824
 34 Pd   -0.01257   -0.00220    0.00578
 35 Au    0.00090    0.01058    0.00060
 36 Au    0.00068    0.01739   -0.02192
 37 Pd   -0.01779   -0.00262    0.01056
 38 Pd   -0.00991    0.01062    0.00168
 39 Pd   -0.00710    0.01350    0.03992
 40 Pd   -0.00389    0.03181    0.00953
 41 Au    0.01388    0.00306   -0.01177
 42 Pd    0.01678    0.04733   -0.02449
 43 Pd   -0.00683    0.02036   -0.04344
 44 Pd   -0.02089   -0.00970    0.00159
 45 Pd    0.00826    0.02881   -0.00462
 46 Pd   -0.00274   -0.01553   -0.04015
 47 Pd   -0.00466    0.02489   -0.00656
 48 Pd    0.01715    0.00078    0.01252
 49 Au    0.00486   -0.01475    0.00075
 50 Pd    0.01678    0.00119   -0.06535
 51 Au   -0.00009   -0.00266   -0.00521
 52 Pd   -0.00852    0.00257    0.00162
 53 Au    0.00286   -0.01022   -0.01694
 54 Pd    0.02998   -0.01709   -0.01268
 55 Au   -0.00974   -0.01161    0.00416
 56 Pd    0.04239   -0.03334   -0.02607
 57 Pd   -0.01921   -0.02619   -0.01420
 58 Pd   -0.04512   -0.04265   -0.00843
 59 Pd   -0.02340    0.00449    0.00487
 60 Pd   -0.00904    0.02300    0.02512
 61 Pd   -0.02250   -0.02416    0.04515
 62 Au   -0.01258    0.00786    0.01716
 63 Pd    0.00628   -0.02220   -0.00807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698399   -0.023474   10.037051    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122917    2.424477    9.838840    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535143   -0.013418   10.032129    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.992723    2.442013    9.893202    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391067    3.254341   12.343324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963675    0.822366   12.342108    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564348    3.243406   12.305615    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135735    0.802429   12.330175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539137    1.632358   14.635056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956096    4.088772   14.668111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368354    1.632184   14.626480    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775262    4.102421   14.645935    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218458    4.934450   16.974901    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809024    2.456660   16.923783    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386821    4.935699   17.077442    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.945003    2.432596   17.064072    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.561660    4.923874    9.813909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981656    7.400951   10.012461    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.415455    4.922668   10.005776    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.778985    7.372903   10.049216    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209440    8.212901   12.340346    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791688    5.730063   12.355920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382953    8.209301   12.357679    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.983252    5.729010   12.325569    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382844    6.565753   14.666921    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795028    9.009441   14.637943    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198738    6.578694   14.655043    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628059    9.010597   14.625513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365728   -0.023925   16.922085    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623436    7.380217   16.944450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528901   -0.019406   16.934544    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802937    7.395913   16.967708    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390356    0.012773   10.027761    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794818    2.453782   10.012709    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865198    0.005261   10.037273    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.248380    2.451315    9.851376    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712510    3.237537   12.296925    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.272413    0.806839   12.335712    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187673    3.253456   12.314084    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792560    0.821081   12.346066    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205356    1.611869   14.629370    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621975    4.087362   14.675084    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714260    1.606828   14.640819    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140712    4.089966   14.663067    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520983    4.934449   16.960049    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101510    2.445762   16.943795    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712077    4.925345   16.976603    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293277    2.444207   16.966729    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.180953    4.912038    9.989748    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.607801    7.390727    9.853196    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690037    4.915752    9.940036    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132907    7.404682    9.855546    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537691    8.223146   12.343556    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.130383    5.747863   12.316391    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051057    8.227010   12.319050    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.603111    5.759595   12.299424    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056753    6.580275   14.661901    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473970    9.008408   14.638509    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543728    6.561634   14.659520    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962382    9.010141   14.650589    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721794   -0.011808   16.951100    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963680    7.380768   16.957019    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865010   -0.002984   17.065048    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112444    7.365438   16.957470    ( 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 21:32:27  -185.918724  -2.91
iter:   2 21:35:37  -185.879004  -3.10  -2.60
iter:   3 21:38:43  -185.895591c -3.59  -2.71
iter:   4 21:41:51  -185.655327c -4.17  -2.62
iter:   5 21:45:02  -185.650894c -4.87  -3.24
iter:   6 21:48:15  -185.648683c -5.10  -3.34
iter:   7 21:51:29  -185.647057c -5.22  -3.46
iter:   8 21:54:43  -185.646590c -5.45  -3.61
iter:   9 21:57:55  -185.646763c -5.93  -3.72
iter:  10 22:01:07  -185.646901c -5.95  -3.77
iter:  11 22:04:16  -185.646208c -5.93  -3.67
iter:  12 22:07:25  -185.646226c -6.33  -3.96
iter:  13 22:10:34  -185.645987c -6.53  -4.03c
iter:  14 22:13:47  -185.645966c -6.93  -4.08c
iter:  15 22:16:57  -185.645963c -6.94  -4.15c
iter:  16 22:20:08  -185.645819c -6.92  -4.22c
iter:  17 22:23:19  -185.645792c -6.93  -4.10c
iter:  18 22:26:22  -185.645793c -7.05  -4.38c
iter:  19 22:29:32  -185.645726c -7.35  -4.50c
iter:  20 22:32:44  -185.645742c -7.57c -4.55c

Converged after 20 iterations.

Dipole moment: (-32.248732, 3.907835, 0.036652) |e|*Ang

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

Kinetic:       -348.319338
Potential:      +72.542418
External:        +0.000000
XC:             +96.179904
Entropy (-ST):   -3.472962
Local:           -4.312245
--------------------------
Free energy:   -187.382223
Extrapolated:  -185.645742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46003    1.45859
  0   476     -0.43993    1.37570
  0   477     -0.42411    1.30585
  0   478     -0.40892    1.23551

  1   475     -0.37747    1.08255
  1   476     -0.36454    1.01809
  1   477     -0.35821    0.98643
  1   478     -0.34336    0.91240


Fermi level: -0.36092

No gap

Forces in eV/Ang:
  0 Pd    0.00778   -0.00372    0.01208
  1 Au    0.00322   -0.00459   -0.00037
  2 Pd    0.00274    0.00360   -0.01866
  3 Au    0.01200   -0.00320    0.01923
  4 Pd    0.01087   -0.00525    0.01135
  5 Pd    0.00841   -0.00496    0.00323
  6 Pd    0.00304    0.00286   -0.00685
  7 Pd    0.00386   -0.02051    0.00846
  8 Pd    0.00145    0.00803   -0.01637
  9 Pd   -0.00752   -0.00803   -0.01093
 10 Pd   -0.00069   -0.00016    0.01181
 11 Pd    0.00726   -0.01676    0.00983
 12 Pd    0.00797   -0.01993   -0.00752
 13 Pd   -0.01010   -0.00403    0.05185
 14 Au   -0.00046   -0.01084   -0.00989
 15 Au   -0.00340    0.00484   -0.01334
 16 Au    0.01062    0.00613   -0.00285
 17 Pd    0.00505   -0.00332    0.01988
 18 Pd   -0.00310    0.00147    0.01149
 19 Pd   -0.00264    0.00504    0.01647
 20 Pd   -0.01139    0.00959    0.00969
 21 Pd    0.00352   -0.00120    0.01081
 22 Pd   -0.00234    0.00419    0.02207
 23 Au    0.01130    0.00885    0.02287
 24 Pd   -0.00430    0.00054    0.03638
 25 Pd    0.00635    0.00053    0.02252
 26 Pd   -0.00216    0.01130    0.00789
 27 Pd    0.00970    0.00273   -0.00432
 28 Pd   -0.00510    0.00825    0.01690
 29 Pd    0.01884    0.00094   -0.02563
 30 Pd    0.00698    0.00770   -0.01704
 31 Pd    0.00265   -0.00912   -0.01421
 32 Pd    0.00190    0.00432   -0.01265
 33 Pd    0.00264   -0.00151    0.02099
 34 Pd   -0.00827    0.00308    0.00511
 35 Au   -0.00680   -0.00968    0.02324
 36 Au   -0.00699   -0.00909   -0.01991
 37 Pd   -0.00729   -0.01069    0.01984
 38 Pd   -0.01317   -0.00664    0.00398
 39 Pd   -0.00436   -0.00115    0.01222
 40 Pd   -0.00600    0.01147    0.01339
 41 Au   -0.00115   -0.00005   -0.00691
 42 Pd    0.01257    0.00230   -0.00448
 43 Pd   -0.00097    0.00228   -0.02529
 44 Pd   -0.01706   -0.01632   -0.00702
 45 Pd    0.00883    0.01866   -0.01654
 46 Pd   -0.00015   -0.00905   -0.03550
 47 Pd   -0.00072    0.01436   -0.01088
 48 Pd   -0.00326    0.00327    0.00462
 49 Au   -0.00362    0.00079    0.02415
 50 Pd    0.00264    0.00652   -0.06424
 51 Au    0.00534    0.01347    0.00593
 52 Pd    0.00545    0.00762    0.01152
 53 Au    0.00573    0.00316   -0.02594
 54 Pd    0.00908    0.01103   -0.00110
 55 Au   -0.01111    0.00469   -0.00250
 56 Pd    0.01002   -0.00253   -0.01225
 57 Pd   -0.01870   -0.00184    0.00043
 58 Pd   -0.01288   -0.00435    0.00861
 59 Pd   -0.00297   -0.00266    0.01478
 60 Pd   -0.00300    0.02185   -0.01164
 61 Pd   -0.02293   -0.01543    0.01413
 62 Au   -0.00809    0.00335   -0.01965
 63 Pd   -0.00446   -0.00988   -0.01483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699490   -0.022883   10.039787    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123223    2.424887    9.835084    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536065   -0.012250   10.030177    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993546    2.442004    9.893394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392452    3.254102   12.345103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965096    0.823116   12.341871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563749    3.245413   12.301515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136787    0.801740   12.330884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539536    1.636188   14.632560    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954146    4.087886   14.667683    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367357    1.633131   14.628912    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776763    4.099955   14.648361    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219739    4.931580   16.974792    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807402    2.456405   16.930638    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386734    4.933973   17.080194    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.944653    2.433667   17.065556    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.562780    4.924749    9.809739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981523    7.400051   10.016362    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.414168    4.922548   10.008320    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779075    7.373558   10.053762    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209236    8.213292   12.340759    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791693    5.728517   12.359137    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381240    8.208831   12.363075    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.984310    5.728458   12.329530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380607    6.563827   14.673447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796057    9.009834   14.640814    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199620    6.578930   14.656032    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630335    9.010413   14.623170    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365188   -0.022532   16.924785    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625974    7.380001   16.942181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530036   -0.017976   16.933614    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802936    7.393838   16.968315    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390427    0.012923   10.026045    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795620    2.453695   10.015681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863838    0.005689   10.038913    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.248202    2.450918    9.851520    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712219    3.237630   12.291471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271126    0.806410   12.338182    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.187139    3.253303   12.314513    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791622    0.821333   12.349902    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204805    1.614060   14.632369    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.622329    4.087215   14.673335    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716100    1.609264   14.638774    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140089    4.091026   14.656994    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518735    4.932184   16.960380    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102811    2.448688   16.942138    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711596    4.923773   16.972046    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292973    2.446425   16.965532    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.181553    4.912607    9.990877    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.607744    7.389919    9.853733    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691157    4.916594    9.930025    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133510    7.405548    9.853976    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537336    8.223262   12.344849    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131408    5.747265   12.310391    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053190    8.226382   12.316781    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.602518    5.759812   12.298021    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059493    6.578455   14.658477    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471521    9.007155   14.638884    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540663    6.559168   14.659467    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960619    9.010241   14.653854    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720929   -0.008773   16.951505    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960378    7.378312   16.961366    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863648   -0.002371   17.065869    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112170    7.363806   16.956401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:37:24  -185.710536  -3.50
iter:   2 22:40:35  -185.986574  -3.53  -2.93
iter:   3 22:43:45  -185.694307c -3.84  -2.55
iter:   4 22:46:56  -185.651229c -4.78  -3.02
iter:   5 22:50:08  -185.650298c -5.46  -3.59
iter:   6 22:53:18  -185.649735c -5.74  -3.67
iter:   7 22:56:34  -185.649304c -5.83  -3.80
iter:   8 22:59:47  -185.649259c -6.08  -3.97
iter:   9 23:02:59  -185.649181c -6.42  -4.10c
iter:  10 23:06:05  -185.649443c -6.52  -4.13c
iter:  11 23:09:18  -185.649133c -6.76  -4.20c
iter:  12 23:12:33  -185.649232c -6.93  -4.30c
iter:  13 23:15:49  -185.649182c -7.18  -4.45c
iter:  14 23:19:08  -185.649166c -7.40  -4.54c
iter:  15 23:22:23  -185.649121c -7.49c -4.66c

Converged after 15 iterations.

Dipole moment: (-32.620537, 3.410517, 0.037166) |e|*Ang

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

Kinetic:       -348.284310
Potential:      +72.473804
External:        +0.000000
XC:             +96.204283
Entropy (-ST):   -3.471565
Local:           -4.307114
--------------------------
Free energy:   -187.384903
Extrapolated:  -185.649121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46055    1.45921
  0   476     -0.44034    1.37589
  0   477     -0.42510    1.30865
  0   478     -0.40922    1.23517

  1   475     -0.37807    1.08371
  1   476     -0.36528    1.01997
  1   477     -0.35874    0.98723
  1   478     -0.34337    0.91065


Fermi level: -0.36129

No gap

Forces in eV/Ang:
  0 Pd   -0.00174   -0.00984    0.01131
  1 Au    0.00653   -0.00419    0.00129
  2 Pd    0.00071   -0.00188   -0.01072
  3 Au    0.00837    0.00243    0.01591
  4 Pd   -0.00243   -0.00060    0.01070
  5 Pd   -0.00108   -0.01153   -0.00080
  6 Pd    0.01123   -0.01081    0.00490
  7 Pd   -0.00146   -0.02121   -0.00033
  8 Pd    0.00237   -0.02143   -0.00690
  9 Pd    0.01061   -0.00283   -0.00784
 10 Pd    0.01057   -0.00468    0.01575
 11 Pd   -0.00752   -0.00388    0.00806
 12 Pd   -0.00185   -0.00269   -0.00935
 13 Pd   -0.00671   -0.00496    0.03425
 14 Au   -0.00435   -0.00679   -0.01184
 15 Au   -0.00453    0.00219   -0.01327
 16 Au    0.01039    0.00262   -0.00025
 17 Pd    0.00671    0.00459    0.01641
 18 Pd    0.00680    0.00316    0.01100
 19 Pd   -0.00676    0.00002    0.00689
 20 Pd   -0.01342    0.01215    0.01050
 21 Pd    0.00066    0.01384    0.00557
 22 Pd    0.01164    0.00744    0.00290
 23 Au    0.00706    0.01380    0.00975
 24 Pd    0.01106    0.01193    0.00959
 25 Pd   -0.00259   -0.00281    0.01380
 26 Pd   -0.01195    0.00781    0.00199
 27 Pd   -0.00410    0.00844    0.01090
 28 Pd   -0.00554    0.00213    0.00691
 29 Pd    0.00576    0.00116   -0.02679
 30 Pd    0.00128    0.00165   -0.02132
 31 Pd    0.00278    0.00412   -0.01375
 32 Pd    0.00355    0.00400   -0.00441
 33 Pd   -0.00295   -0.00034    0.01418
 34 Pd    0.00207    0.00117    0.00568
 35 Au   -0.00391   -0.00946    0.02099
 36 Au   -0.00874   -0.00468   -0.01436
 37 Pd   -0.00096   -0.01221    0.01818
 38 Pd   -0.00767   -0.00790    0.00941
 39 Pd    0.00406   -0.00703   -0.00834
 40 Pd   -0.00737   -0.00433    0.00598
 41 Au   -0.00154    0.00362   -0.01952
 42 Pd   -0.00287   -0.01608    0.00467
 43 Pd   -0.00081   -0.00555   -0.00983
 44 Pd   -0.00313   -0.01156   -0.01649
 45 Pd    0.00462    0.00266   -0.01988
 46 Pd    0.00187    0.00060   -0.02772
 47 Pd    0.00132   -0.00257   -0.00964
 48 Pd   -0.01201   -0.00064   -0.00058
 49 Au   -0.00105    0.00907    0.02088
 50 Pd   -0.00340    0.00410   -0.03134
 51 Au    0.00512    0.00945    0.00105
 52 Pd    0.01034    0.00595    0.01304
 53 Au   -0.00357    0.00499   -0.02623
 54 Pd   -0.00411    0.01665    0.00551
 55 Au    0.00371   -0.00112   -0.00330
 56 Pd   -0.01331    0.00621   -0.01137
 57 Pd   -0.00256    0.01253    0.00386
 58 Pd    0.01061    0.01642    0.00875
 59 Pd    0.00517   -0.00616    0.00928
 60 Pd   -0.00077    0.00594   -0.01639
 61 Pd   -0.01050   -0.00250   -0.00079
 62 Au   -0.00143   -0.00209   -0.02168
 63 Pd   -0.00553    0.00099   -0.01306

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    64.717    64.717   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    371.735   371.735   1.1% |
Hamiltonian:                                39.252     0.156   0.0% |
 Atomic:                                     5.629     2.864   0.0% |
  XC Correction:                             2.765     2.765   0.0% |
 Calculate atomic Hamiltonians:             24.955    24.955   0.1% |
 Communicate:                                0.141     0.141   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 8.264     8.264   0.0% |
LCAO initialization:                       287.091     0.428   0.0% |
 LCAO eigensolver:                          11.358     0.002   0.0% |
  Calculate projections:                     0.201     0.201   0.0% |
  DenseAtomicCorrection:                     0.151     0.151   0.0% |
  Distribute overlap matrix:                 0.514     0.514   0.0% |
  Orbital Layouts:                           1.508     1.508   0.0% |
  Potential matrix:                          8.917     8.917   0.0% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             272.308   272.308   0.8% |
 Set positions (LCAO WFS):                   2.996     0.791   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.552     1.552   0.0% |
  ST tci:                                    0.531     0.531   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.745     0.745   0.0% |
Redistribute:                                0.095     0.095   0.0% |
SCF-cycle:                               34015.346  1127.255   3.2% ||
 Davidson:                               30036.474  6976.524  20.0% |-------|
  Apply H:                                1954.825  1922.985   5.5% |-|
   HMM T:                                   31.840    31.840   0.1% |
  Subspace diag:                          4652.560     0.052   0.0% |
   calc_h_matrix:                         2924.765   985.504   2.8% ||
    Apply H:                              1939.261  1906.699   5.5% |-|
     HMM T:                                 32.562    32.562   0.1% |
   diagonalize:                             96.657    96.657   0.3% |
   rotate_psi:                            1631.086  1631.086   4.7% |-|
  calc. matrices:                        10335.222  6430.161  18.4% |------|
   Apply H:                               3905.061  3840.793  11.0% |---|
    HMM T:                                  64.268    64.268   0.2% |
  diagonalize:                            2830.624  2830.624   8.1% |--|
  rotate_psi:                             3286.719  3286.719   9.4% |---|
 Density:                                 1769.825     0.011   0.0% |
  Atomic density matrices:                   4.179     4.179   0.0% |
  Mix:                                     694.160   694.160   2.0% ||
  Multipole moments:                         0.265     0.265   0.0% |
  Pseudo density:                         1071.211  1071.201   3.1% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              958.921     3.620   0.0% |
  Atomic:                                  143.045    76.265   0.2% |
   XC Correction:                           66.779    66.779   0.2% |
  Calculate atomic Hamiltonians:           605.921   605.921   1.7% ||
  Communicate:                               1.001     1.001   0.0% |
  Poisson:                                   2.500     2.500   0.0% |
  XC 3D grid:                              202.835   202.835   0.6% |
 Orthonormalize:                           122.872     0.003   0.0% |
  calc_s_matrix:                            20.181    20.181   0.1% |
  inverse-cholesky:                          1.551     1.551   0.0% |
  projections:                              68.083    68.083   0.2% |
  rotate_psi_s:                             33.053    33.053   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     130.701   130.701   0.4% |
-------------------------------------------------------------------
Total:                                             34909.684 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 23:23:15 2023
