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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 13:21:32 2023
Arch:   x86_64
Pid:    81398
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: 254.57 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     Au               
                 Pd     Pd    PAu    PPd    Pd     Pd       
                                                            
            Au     Pd    APd    PPd    Pd     Au            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PPd    APd    Au                    
                                                            
            Au     Au     Pd     Pd                         
       Au     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au    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 Au     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 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 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:29:21  -241.272270
iter:   2 13:32:17  -224.329604  -1.29  -1.20
iter:   3 13:35:14  -225.806764  -1.41  -1.27
iter:   4 13:38:08  -224.888534  -1.03  -1.28
iter:   5 13:41:03  -203.897804  -0.77  -1.36
iter:   6 13:43:35  -194.127007  -1.85  -1.72
iter:   7 13:46:28  -189.506088  -1.87  -1.79
iter:   8 13:49:23  -188.216151  -2.36  -1.83
iter:   9 13:52:18  -187.656628  -2.18  -1.93
iter:  10 13:55:13  -186.474729  -2.47  -2.03
iter:  11 13:58:08  -186.199332  -3.13  -2.14
iter:  12 14:01:03  -186.023757c -3.09  -2.18
iter:  13 14:03:59  -185.890671c -2.97  -2.25
iter:  14 14:06:54  -185.827824c -3.30  -2.32
iter:  15 14:09:45  -185.839926c -3.53  -2.41
iter:  16 14:12:36  -185.768886c -3.46  -2.47
iter:  17 14:15:28  -185.765464c -3.91  -2.56
iter:  18 14:18:22  -185.726248c -4.02  -2.64
iter:  19 14:21:15  -185.726122c -4.33  -2.77
iter:  20 14:24:10  -185.716888c -4.23  -2.83
iter:  21 14:27:13  -185.711263c -4.46  -2.95
iter:  22 14:30:17  -185.701780c -4.77  -3.08
iter:  23 14:33:23  -185.702205c -4.97  -3.25
iter:  24 14:36:22  -185.697582c -5.13  -3.31
iter:  25 14:39:24  -185.698518c -5.14  -3.46
iter:  26 14:42:32  -185.696518c -5.50  -3.52
iter:  27 14:45:47  -185.696891c -5.87  -3.64
iter:  28 14:49:05  -185.696020c -5.96  -3.67
iter:  29 14:52:20  -185.696264c -6.19  -3.75
iter:  30 14:55:36  -185.695643c -6.07  -3.82
iter:  31 14:58:57  -185.695826c -6.37  -3.86
iter:  32 15:02:16  -185.695605c -6.56  -3.97
iter:  33 15:05:29  -185.695757c -6.68  -3.97
iter:  34 15:08:43  -185.695564c -6.83  -4.10c
iter:  35 15:11:57  -185.695752c -6.92  -4.14c
iter:  36 15:15:17  -185.695595c -7.27  -4.28c
iter:  37 15:18:37  -185.695714c -7.39  -4.33c
iter:  38 15:21:55  -185.695635c -7.61c -4.41c

Converged after 38 iterations.

Dipole moment: (-33.859730, 0.013649, 0.015164) |e|*Ang

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

Kinetic:       -310.384936
Potential:      +39.784805
External:        +0.000000
XC:             +90.886410
Entropy (-ST):   -3.484999
Local:           -4.239415
--------------------------
Free energy:   -187.438135
Extrapolated:  -185.695635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44270    1.44067
  0   476     -0.43219    1.39734
  0   477     -0.40585    1.28104
  0   478     -0.40172    1.26191

  1   475     -0.36428    1.08077
  1   476     -0.35610    1.04003
  1   477     -0.34387    0.97890
  1   478     -0.33278    0.92361


Fermi level: -0.34809

No gap

Forces in eV/Ang:
  0 Pd    0.03001   -0.21627    0.00750
  1 Au    0.10519    0.17921   -0.43377
  2 Au   -0.09081   -0.17768   -0.43838
  3 Pd    0.05383    0.13157    0.02810
  4 Pd   -0.04412   -0.11395    0.27080
  5 Pd    0.03562    0.12048    0.39263
  6 Pd    0.08055    0.05963    0.24023
  7 Pd   -0.08733   -0.09549    0.40162
  8 Pd    0.00245    0.01407   -0.05987
  9 Pd   -0.03768   -0.22847   -0.20115
 10 Pd   -0.18127   -0.01949   -0.04980
 11 Pd   -0.01399    0.09355   -0.22714
 12 Pd   -0.02414    0.01805   -0.00751
 13 Pd   -0.15607   -0.07647    0.06479
 14 Au    0.02902   -0.01392    0.41868
 15 Pd   -0.06602   -0.13400   -0.10015
 16 Pd   -0.04217    0.07308    0.07478
 17 Pd    0.09437   -0.03956   -0.03523
 18 Au   -0.18829   -0.00810   -0.40509
 19 Pd   -0.07375    0.12062    0.06593
 20 Pd   -0.04735   -0.09210    0.25743
 21 Pd    0.00811    0.13671    0.37378
 22 Pd    0.19373    0.01600    0.10998
 23 Pd    0.06016   -0.14741    0.06406
 24 Pd    0.17219    0.13537   -0.17153
 25 Pd   -0.03901    0.00595   -0.09558
 26 Pd   -0.24879   -0.03187   -0.21327
 27 Pd   -0.10091    0.26852   -0.23182
 28 Pd    0.03989    0.14819   -0.06546
 29 Au   -0.12005    0.05796    0.60276
 30 Pd   -0.08643    0.12117   -0.11481
 31 Pd   -0.05830    0.11614   -0.07447
 32 Au   -0.02599    0.01700   -0.45105
 33 Pd   -0.11554   -0.00085   -0.02529
 34 Au    0.08786   -0.02586   -0.61091
 35 Au    0.00051   -0.00560   -0.45825
 36 Pd    0.05687    0.11623    0.36502
 37 Pd    0.25490    0.02066    0.25352
 38 Pd   -0.08961    0.04431    0.26995
 39 Pd   -0.19582    0.23203    0.25376
 40 Au   -0.16001   -0.07377   -0.19516
 41 Pd    0.02336    0.09997   -0.22170
 42 Pd    0.29267   -0.05648   -0.18644
 43 Pd    0.02831   -0.30461   -0.08338
 44 Pd   -0.13077   -0.11486    0.04151
 45 Pd    0.14141    0.01358   -0.10454
 46 Pd    0.10945   -0.11597    0.08910
 47 Au    0.11918    0.08382    0.59306
 48 Au    0.09940    0.18012   -0.44022
 49 Pd    0.05721   -0.10915    0.06812
 50 Pd    0.11095    0.21511    0.05282
 51 Pd   -0.07275   -0.29006   -0.04235
 52 Au    0.04390   -0.06511    0.01958
 53 Pd   -0.09681   -0.22430   -0.20910
 54 Pd   -0.18687   -0.05176    0.09847
 55 Pd    0.02382    0.04609    0.09557
 56 Au   -0.08814   -0.09345   -0.19074
 57 Pd   -0.12669    0.20723    0.08564
 58 Au    0.20192   -0.10451    0.19192
 59 Pd    0.24608    0.01620    0.08138
 60 Pd    0.10938   -0.15069   -0.08180
 61 Pd    0.00767    0.17179    0.03125
 62 Pd   -0.07373   -0.19755    0.04370
 63 Pd    0.13734    0.09858    0.16209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705273   -0.021627   10.000750    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131555    2.475293    9.956623    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530719   -0.017768    9.956162    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963948    2.470529   10.002810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372917    3.265101   12.343913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962127    0.831172   12.356096    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547856    3.282459   12.340855    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112303    0.809575   12.356994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540046    1.639655   14.627678    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954797    4.072773   14.613550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359203    1.636299   14.628685    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794695    4.104975   14.610951    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212445    4.916549   16.949747    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780487    2.449725   16.956977    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.380231    4.913352   16.992366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951963    2.443972   16.940483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535584    4.922052   10.007478    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968002    7.368161    9.996477    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.358501    4.913934    9.959491    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788719    7.384178   10.006593    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210124    8.182030   12.342575    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796905    5.747539   12.354211    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.396702    8.192840   12.327830    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964581    5.719127   12.323239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394548    6.566529   14.616512    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792193    9.010959   14.624107    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189979    6.549805   14.612338    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623532    9.037216   14.610483    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381318    0.014819   16.943952    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621618    7.377912   17.010774    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531158    0.012117   16.939016    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790264    7.383730   16.943051    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374730    0.001700    9.954895    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784540    2.457287    9.997471    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873529   -0.002586    9.938909    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283558    2.456812    9.954175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707959    3.288119   12.353335    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.308997    0.821190   12.342184    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205897    3.280927   12.343828    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776511    0.842327   12.342209    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198858    1.630872   14.614149    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635959    4.105617   14.611495    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731538    1.632600   14.615021    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123867    4.065160   14.625327    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526723    4.903258   16.954649    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135177    2.458730   16.940044    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713217    4.903147   16.959408    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.295426    2.465754   17.009804    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224798    4.932757    9.955978    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639344    7.361201   10.006812    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713367    4.936255   10.005282    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113761    7.343110    9.995765    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544191    8.184729   12.318790    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111355    5.711438   12.295923    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033700    8.186064   12.326680    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636004    5.738477   12.326390    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.043573    6.543647   14.614591    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458483    9.031087   14.642229    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.559993    6.542541   14.652857    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983173    9.011984   14.641803    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713210   -0.015069   16.942317    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959332    7.389295   16.953623    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857370   -0.019755   16.954868    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134770    7.381974   16.966707    ( 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 15:26:47  -195.119380  -1.57
iter:   2 15:30:08  -208.655778  -1.43  -1.86
iter:   3 15:33:30  -190.057435  -1.92  -1.70
iter:   4 15:36:44  -187.398644  -2.61  -2.07
iter:   5 15:40:01  -186.360296  -3.04  -2.27
iter:   6 15:43:16  -186.144571  -3.42  -2.50
iter:   7 15:46:34  -186.055759c -3.38  -2.61
iter:   8 15:49:51  -186.017565c -4.06  -2.72
iter:   9 15:53:06  -185.992105c -3.71  -2.82
iter:  10 15:56:21  -185.988971c -4.19  -3.02
iter:  11 15:59:36  -185.985708c -4.87  -3.12
iter:  12 16:02:53  -185.984460c -5.07  -3.17
iter:  13 16:06:10  -185.993501c -4.88  -3.23
iter:  14 16:09:28  -185.985536c -4.92  -3.20
iter:  15 16:12:50  -185.983743c -5.33  -3.31
iter:  16 16:16:10  -185.983536c -5.65  -3.52
iter:  17 16:19:27  -185.982579c -5.79  -3.60
iter:  18 16:22:44  -185.982458c -5.90  -3.65
iter:  19 16:26:05  -185.982801c -5.82  -3.76
iter:  20 16:29:26  -185.981702c -6.10  -3.72
iter:  21 16:32:48  -185.981978c -6.26  -3.77
iter:  22 16:36:09  -185.981885c -6.44  -3.90
iter:  23 16:39:28  -185.981692c -6.49  -3.93
iter:  24 16:42:48  -185.981930c -6.37  -4.02c
iter:  25 16:46:07  -185.981996c -6.88  -4.11c
iter:  26 16:49:23  -185.981648c -6.89  -4.11c
iter:  27 16:52:39  -185.981917c -7.08  -4.12c
iter:  28 16:55:59  -185.981908c -7.30  -4.23c
iter:  29 16:59:20  -185.981872c -7.24  -4.28c
iter:  30 17:02:41  -185.981986c -7.60c -4.35c

Converged after 30 iterations.

Dipole moment: (-29.046863, 3.978576, 0.021342) |e|*Ang

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

Kinetic:       -335.425457
Potential:      +61.868396
External:        +0.000000
XC:             +93.516701
Entropy (-ST):   -3.491901
Local:           -4.195675
--------------------------
Free energy:   -187.727936
Extrapolated:  -185.981986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44560    1.43009
  0   476     -0.43727    1.39554
  0   477     -0.41333    1.29010
  0   478     -0.40558    1.25419

  1   475     -0.37165    1.09000
  1   476     -0.36292    1.04658
  1   477     -0.35205    0.99226
  1   478     -0.34151    0.93966


Fermi level: -0.35360

No gap

Forces in eV/Ang:
  0 Pd    0.02073   -0.01723    0.07690
  1 Au    0.01940    0.01440   -0.07342
  2 Au   -0.00237    0.00218   -0.06858
  3 Pd   -0.01529   -0.00724    0.11951
  4 Pd    0.00572    0.06054   -0.02852
  5 Pd   -0.08220   -0.00259   -0.12657
  6 Pd   -0.02707   -0.06226   -0.04790
  7 Pd    0.10762    0.01745   -0.10732
  8 Pd   -0.00850   -0.01676    0.03218
  9 Pd    0.05799   -0.03184    0.10573
 10 Pd   -0.06714    0.06565    0.12119
 11 Pd   -0.08839    0.01749    0.10329
 12 Pd   -0.00012    0.00352   -0.09371
 13 Pd   -0.02516   -0.03259   -0.05257
 14 Au   -0.05287    0.00948    0.10698
 15 Pd   -0.03527   -0.03460   -0.07383
 16 Pd    0.01269    0.03525    0.04827
 17 Pd    0.02432   -0.01886    0.02985
 18 Au    0.03957    0.00947   -0.11664
 19 Pd   -0.02209   -0.04210    0.10051
 20 Pd    0.01030    0.05740   -0.02042
 21 Pd   -0.02009   -0.04841   -0.15165
 22 Pd    0.02159   -0.01740    0.00305
 23 Pd    0.07062   -0.05600   -0.01354
 24 Pd   -0.00286   -0.02167    0.08407
 25 Pd    0.05173   -0.00153    0.04290
 26 Pd    0.03525    0.06571    0.13580
 27 Pd   -0.07859   -0.03697    0.09668
 28 Pd   -0.04246    0.03178   -0.03979
 29 Au    0.00178    0.04110    0.16224
 30 Pd   -0.02809    0.04310   -0.10673
 31 Pd   -0.02687    0.04526   -0.07501
 32 Au   -0.00887   -0.01702   -0.12903
 33 Pd   -0.00949    0.04227    0.06673
 34 Au   -0.00895   -0.03634   -0.18557
 35 Au    0.03516    0.03509   -0.10155
 36 Pd    0.00143   -0.02927   -0.09292
 37 Pd    0.02816    0.01745   -0.10173
 38 Pd    0.02065    0.08695   -0.16821
 39 Pd   -0.04716   -0.04606   -0.16956
 40 Au    0.11173    0.05140    0.25920
 41 Pd   -0.02337   -0.08191    0.11071
 42 Pd   -0.02174    0.02126    0.17495
 43 Pd    0.03300   -0.03279    0.03515
 44 Pd   -0.02103   -0.08016    0.00586
 45 Pd    0.05163   -0.03219   -0.05948
 46 Pd    0.04911    0.01070   -0.02160
 47 Au    0.00961   -0.05193    0.14790
 48 Au   -0.04619    0.04151   -0.12223
 49 Pd    0.01368    0.00031    0.07882
 50 Pd   -0.00905    0.00412    0.02995
 51 Pd   -0.00401   -0.03843    0.00508
 52 Au   -0.03390    0.05975   -0.03913
 53 Pd    0.03577   -0.05070    0.02271
 54 Pd   -0.01493    0.07808   -0.07027
 55 Pd   -0.09476   -0.03721   -0.10389
 56 Au    0.00410    0.05520    0.19141
 57 Pd   -0.04504   -0.06053    0.03192
 58 Au   -0.00804   -0.04768    0.05173
 59 Pd    0.05303    0.01804    0.04403
 60 Pd    0.04693    0.00555   -0.04961
 61 Pd    0.05159    0.03558    0.04210
 62 Pd    0.01109   -0.00592    0.00218
 63 Pd   -0.02142    0.01341    0.03463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707818   -0.026519   10.008687    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135056    2.479360    9.942853    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529159   -0.020126    9.942819    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963173    2.471702   10.015383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372859    3.269609   12.344941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954277    0.832657   12.348912    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546269    3.276988   12.339467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121991    0.809965   12.351899    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539216    1.638153   14.630085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960154    4.066216   14.621393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349738    1.642698   14.640297    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785494    4.108113   14.618168    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212082    4.917170   16.940099    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775661    2.445297   16.952566    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375271    4.914115   17.009331    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947414    2.438505   16.931514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536264    4.926701   10.013476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971848    7.365666    9.999005    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.359796    4.914780    9.941739    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785399    7.381643   10.017781    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210485    8.186537   12.344233    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794977    5.744596   12.344200    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.401712    8.191301   12.329737    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972642    5.711287   12.322790    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396756    6.566288   14.622580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796891    9.010890   14.627087    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.189957    6.556032   14.623066    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614067    9.037350   14.616959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377576    0.020204   16.938952    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.620056    7.382936   17.036037    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527044    0.018263   16.926487    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786682    7.390023   16.934335    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373450    0.000215    9.935215    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.781897    2.461578   10.003896    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873894   -0.006661    9.911153    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.287144    2.460303    9.937188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708930    3.286827   12.349175    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315563    0.823266   12.335509    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206698    3.290420   12.330624    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768869    0.841006   12.328632    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.207908    1.635033   14.637700    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633919    4.098730   14.619547    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733573    1.633944   14.630122    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127637    4.057401   14.627695    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522685    4.893431   16.955848    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.142485    2.455651   16.932471    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719804    4.902553   16.958502    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.298134    2.461684   17.033466    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221540    4.939596    9.937147    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641567    7.359649   10.015824    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714055    4.939796   10.009096    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112297    7.334988    9.995667    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541377    8.189867   12.315091    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113592    5.703022   12.295200    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029468    8.193260   12.320956    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626705    5.735359   12.317202    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042711    6.547909   14.631306    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452059    9.027933   14.646721    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.562105    6.536171   14.660908    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.992142    9.014055   14.647466    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719574   -0.016691   16.936081    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964694    7.395410   16.958362    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857428   -0.023225   16.955725    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134582    7.384769   16.972585    ( 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 17:07:29  -187.837660  -2.34
iter:   2 17:10:47  -192.979512  -2.12  -2.23
iter:   3 17:14:05  -186.839346  -2.48  -1.95
iter:   4 17:17:22  -186.131769  -3.46  -2.42
iter:   5 17:20:41  -186.067548  -3.95  -2.89
iter:   6 17:24:00  -186.053255c -4.27  -3.03
iter:   7 17:27:21  -186.046292c -4.84  -3.12
iter:   8 17:30:42  -186.039960c -4.51  -3.25
iter:   9 17:34:02  -186.039775c -5.05  -3.43
iter:  10 17:37:21  -186.038376c -5.44  -3.49
iter:  11 17:40:42  -186.039238c -5.69  -3.54
iter:  12 17:44:01  -186.037913c -5.86  -3.61
iter:  13 17:47:22  -186.038162c -5.52  -3.73
iter:  14 17:50:40  -186.038274c -6.26  -3.91
iter:  15 17:53:59  -186.038135c -6.50  -4.00
iter:  16 17:57:18  -186.037835c -6.30  -4.08c
iter:  17 18:00:37  -186.038248c -6.40  -4.08c
iter:  18 18:03:56  -186.037772c -6.74  -4.18c
iter:  19 18:07:17  -186.037779c -7.26  -4.37c
iter:  20 18:10:36  -186.037790c -7.34  -4.49c
iter:  21 18:13:55  -186.037753c -7.52c -4.57c

Converged after 21 iterations.

Dipole moment: (-28.894059, 4.401289, 0.025978) |e|*Ang

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

Kinetic:       -337.255251
Potential:      +63.217157
External:        +0.000000
XC:             +94.013143
Entropy (-ST):   -3.491132
Local:           -4.267236
--------------------------
Free energy:   -187.783319
Extrapolated:  -186.037753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44985    1.42705
  0   476     -0.44237    1.39596
  0   477     -0.41924    1.29424
  0   478     -0.40892    1.24643

  1   475     -0.37447    1.07919
  1   476     -0.36703    1.04216
  1   477     -0.35620    0.98800
  1   478     -0.34698    0.94197


Fermi level: -0.35860

No gap

Forces in eV/Ang:
  0 Pd    0.00179    0.03110    0.03539
  1 Au   -0.00183   -0.01272   -0.04681
  2 Au    0.01155    0.00883   -0.05276
  3 Pd   -0.00846   -0.01815    0.05778
  4 Pd    0.01997    0.03282   -0.02747
  5 Pd   -0.01282   -0.02949   -0.10531
  6 Pd   -0.02546   -0.03256   -0.03163
  7 Pd    0.03945    0.03779   -0.09422
  8 Pd   -0.01182   -0.01330   -0.04710
  9 Pd    0.01513    0.04614    0.07614
 10 Pd    0.04305   -0.01921   -0.03429
 11 Pd   -0.01906    0.00661    0.05208
 12 Pd    0.00289   -0.00503   -0.04582
 13 Pd    0.00119    0.00876    0.01512
 14 Au   -0.04036    0.00856    0.08034
 15 Pd   -0.01157    0.00947    0.03106
 16 Pd    0.02881    0.01030    0.00975
 17 Pd   -0.00859    0.00231    0.02770
 18 Au    0.02024   -0.00843   -0.08799
 19 Pd    0.00766   -0.02601    0.03615
 20 Pd    0.01851    0.03098   -0.03124
 21 Pd    0.00315   -0.04197   -0.08739
 22 Pd   -0.03666   -0.01145    0.03865
 23 Pd    0.01533    0.00534    0.01971
 24 Pd   -0.03366   -0.04848    0.05146
 25 Pd    0.01534    0.01667   -0.02539
 26 Pd    0.07812    0.01485    0.05987
 27 Pd    0.00487   -0.06576    0.06004
 28 Pd   -0.03390   -0.01860    0.00879
 29 Au    0.00925    0.02214    0.11160
 30 Pd   -0.00081   -0.00729   -0.00466
 31 Pd    0.00407    0.00162    0.00202
 32 Au    0.00168   -0.01060   -0.09451
 33 Pd    0.02304    0.01262    0.01766
 34 Au   -0.00880   -0.01346   -0.09876
 35 Au    0.00955    0.00825   -0.06087
 36 Pd   -0.01681   -0.05628   -0.08151
 37 Pd   -0.05796    0.03581   -0.05549
 38 Pd    0.02135   -0.01447   -0.06694
 39 Pd    0.04051   -0.01711   -0.04143
 40 Au    0.02387    0.01428    0.00036
 41 Pd   -0.00577   -0.03305    0.05874
 42 Pd   -0.05421    0.01385    0.06332
 43 Pd    0.00042    0.04511   -0.00729
 44 Pd    0.01232   -0.02093    0.02665
 45 Pd   -0.00607   -0.01538    0.02832
 46 Pd    0.00651    0.00993    0.00125
 47 Au    0.00733   -0.02241    0.12912
 48 Au   -0.02384   -0.00437   -0.11501
 49 Pd   -0.00802    0.03145    0.01914
 50 Pd   -0.02584   -0.03471   -0.01400
 51 Pd    0.01940    0.02833    0.00088
 52 Au   -0.00895    0.02977    0.00396
 53 Pd    0.01438    0.04201    0.12573
 54 Pd    0.01354    0.02310   -0.00242
 55 Pd   -0.02885   -0.00781    0.03045
 56 Au   -0.02477    0.01689    0.04881
 57 Pd    0.01036   -0.01674   -0.03586
 58 Au   -0.01076    0.00344   -0.02122
 59 Pd   -0.03788   -0.00386   -0.03486
 60 Pd    0.00911    0.03366    0.02468
 61 Pd    0.00545   -0.01079    0.04564
 62 Pd    0.01452    0.00335    0.03079
 63 Pd   -0.01540   -0.00455    0.03697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709271   -0.025441   10.016918    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136892    2.480366    9.927653    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529582   -0.021030    9.926884    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962038    2.470467   10.028789    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375417    3.275277   12.343303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949665    0.829816   12.333710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542548    3.270597   12.336078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130798    0.814909   12.339171    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537200    1.635750   14.623740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964129    4.068750   14.633996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351050    1.642222   14.639412    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779102    4.110950   14.626852    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212189    4.916808   16.929699    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772857    2.444320   16.953538    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367723    4.915548   17.030514    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943515    2.436817   16.931862    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540402    4.930505   10.017729    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972756    7.364760   10.003740    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.361870    4.913823    9.919244    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784707    7.377768   10.027790    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212967    8.192095   12.342192    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794755    5.738364   12.330379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.399710    8.189165   12.336870    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978391    5.707994   12.325940    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393960    6.560137   14.631134    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800636    9.013326   14.623854    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199490    6.560342   14.634325    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.610420    9.029797   14.626480    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371509    0.020639   16.937838    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.619933    7.388492   17.066264    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524726    0.020434   16.920181    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785480    7.393508   16.930750    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373015   -0.001770    9.910702    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783394    2.465047   10.008738    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873391   -0.010362    9.881776    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.289908    2.462797    9.918537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707273    3.279003   12.338386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311508    0.829408   12.326728    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209456    3.292279   12.317798    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.770406    0.839693   12.319249    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213686    1.638168   14.645368    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632468    4.092016   14.629556    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728597    1.636061   14.643752    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129348    4.058776   14.626942    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521981    4.885800   16.960475    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145425    2.452337   16.932925    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724063    4.902929   16.958980    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.301095    2.457478   17.065553    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217549    4.942883    9.910063    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641668    7.362830   10.022547    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711370    4.937669   10.008907    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114026    7.333893    9.995451    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539317    8.195685   12.314390    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115837    5.704274   12.311660    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028463    8.198996   12.319123    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.619127    5.733364   12.318791    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038149    6.551319   14.643416    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450186    9.025790   14.643855    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.562811    6.533474   14.662298    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.991857    9.014405   14.645165    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724124   -0.013516   16.936681    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967596    7.397427   16.967027    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859026   -0.025494   16.960837    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133268    7.385892   16.981372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:42  -186.638946  -2.53
iter:   2 18:21:59  -187.111794  -2.73  -2.41
iter:   3 18:25:14  -186.667900c -3.01  -2.35
iter:   4 18:28:26  -186.086712  -3.89  -2.43
iter:   5 18:31:42  -186.079092  -4.54  -3.12
iter:   6 18:35:01  -186.074523c -4.57  -3.17
iter:   7 18:38:16  -186.070965c -4.95  -3.28
iter:   8 18:41:36  -186.069553c -5.08  -3.43
iter:   9 18:44:56  -186.069310c -5.56  -3.53
iter:  10 18:48:14  -186.068926c -5.57  -3.64
iter:  11 18:51:35  -186.068993c -5.68  -3.77
iter:  12 18:54:59  -186.068762c -6.23  -3.92
iter:  13 18:58:21  -186.069526c -6.23  -3.88
iter:  14 19:01:44  -186.068513c -6.45  -3.94
iter:  15 19:05:06  -186.068539c -6.53  -4.02c
iter:  16 19:08:30  -186.068452c -6.81  -4.21c
iter:  17 19:11:51  -186.068429c -7.04  -4.31c
iter:  18 19:15:15  -186.068390c -7.16  -4.41c
iter:  19 19:18:41  -186.068664c -6.93  -4.41c
iter:  20 19:22:06  -186.068364c -7.47c -4.31c

Converged after 20 iterations.

Dipole moment: (-28.631791, 4.538054, 0.027483) |e|*Ang

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

Kinetic:       -342.464650
Potential:      +67.512061
External:        +0.000000
XC:             +94.889583
Entropy (-ST):   -3.484347
Local:           -4.263185
--------------------------
Free energy:   -187.810538
Extrapolated:  -186.068364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45357    1.42241
  0   476     -0.44728    1.39621
  0   477     -0.42508    1.29876
  0   478     -0.41104    1.23356

  1   475     -0.37671    1.06622
  1   476     -0.37116    1.03854
  1   477     -0.35926    0.97907
  1   478     -0.35035    0.93461


Fermi level: -0.36345

No gap

Forces in eV/Ang:
  0 Pd   -0.01017    0.01845    0.00549
  1 Au   -0.00242   -0.00317   -0.03623
  2 Au    0.00119   -0.00093   -0.04593
  3 Pd    0.01474   -0.00252   -0.01068
  4 Pd    0.00748    0.00095    0.00863
  5 Pd    0.06318   -0.03875   -0.02137
  6 Pd   -0.00334    0.03377    0.00865
  7 Pd   -0.05115    0.00726   -0.02855
  8 Pd    0.01467    0.00979   -0.05188
  9 Pd   -0.01168    0.00575    0.00927
 10 Pd    0.03064   -0.03966   -0.08446
 11 Pd    0.02796    0.00409   -0.01778
 12 Pd   -0.00069   -0.00342    0.01878
 13 Pd    0.01083    0.01334    0.02731
 14 Au    0.00744    0.00651    0.05593
 15 Pd    0.00943    0.00458    0.03652
 16 Pd    0.00040   -0.00201    0.02687
 17 Pd   -0.00182    0.00874    0.02697
 18 Au   -0.01790   -0.00970   -0.03679
 19 Pd    0.00409    0.01312   -0.00162
 20 Pd   -0.00819   -0.00774   -0.00310
 21 Pd    0.02799   -0.01333    0.01550
 22 Pd   -0.01874    0.00834    0.04219
 23 Pd   -0.00490    0.00578    0.00038
 24 Pd    0.02115   -0.01678    0.01648
 25 Pd   -0.03655    0.00482   -0.05177
 26 Pd    0.00039   -0.01262   -0.02426
 27 Pd    0.04111   -0.01452   -0.00652
 28 Pd    0.00426   -0.01721    0.01336
 29 Au    0.00763   -0.01895    0.06617
 30 Pd    0.00371   -0.01892    0.03221
 31 Pd    0.01150   -0.02066    0.02734
 32 Au    0.02292    0.00590   -0.03889
 33 Pd    0.02108   -0.02320   -0.02679
 34 Au    0.00052    0.01125   -0.02156
 35 Au   -0.01892   -0.01534   -0.03853
 36 Pd   -0.01335   -0.00851   -0.01500
 37 Pd   -0.04667    0.01534   -0.02257
 38 Pd    0.01739   -0.01477    0.00756
 39 Pd    0.02907    0.00455   -0.01913
 40 Au   -0.02003    0.00353   -0.05270
 41 Pd    0.01548   -0.01626   -0.00967
 42 Pd   -0.03206    0.00858   -0.04196
 43 Pd   -0.02634    0.01612   -0.01690
 44 Pd    0.00159    0.02586    0.03051
 45 Pd   -0.02322    0.01082    0.03775
 46 Pd   -0.01714   -0.00241    0.02503
 47 Au   -0.01627    0.00752    0.06703
 48 Au    0.02733   -0.01455   -0.05743
 49 Pd   -0.00410    0.00044   -0.00207
 50 Pd   -0.00196    0.00236    0.02168
 51 Pd    0.00668    0.01220    0.02579
 52 Au    0.00759    0.01499   -0.02055
 53 Pd   -0.03028    0.03237    0.03622
 54 Pd    0.01427   -0.00707    0.01180
 55 Pd    0.01171   -0.01417    0.03625
 56 Au   -0.01338   -0.00300    0.00848
 57 Pd    0.02969    0.01538   -0.01055
 58 Au   -0.01838    0.04486    0.02553
 59 Pd   -0.03657   -0.00750   -0.01544
 60 Pd   -0.01712    0.00603    0.03303
 61 Pd   -0.02597   -0.01306    0.01828
 62 Pd    0.00186    0.00511    0.00845
 63 Pd    0.00638   -0.01034    0.01401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708787   -0.023731   10.020911    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137581    2.480840    9.917687    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529576   -0.021627    9.915654    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963450    2.470018   10.032715    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376884    3.277600   12.343987    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954997    0.824569   12.326082    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540976    3.272376   12.335935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128246    0.816958   12.331554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538488    1.636185   14.616598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964635    4.068774   14.639520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353288    1.638565   14.631211    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779408    4.112584   14.628114    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212070    4.916424   16.927985    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772816    2.444931   16.956115    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366108    4.916826   17.044823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943045    2.436027   16.934672    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541432    4.931909   10.023164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973436    7.365189   10.008641    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.360514    4.912616    9.906916    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784446    7.377989   10.031870    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212537    8.193274   12.341473    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797812    5.734688   12.327065    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.397842    8.189457   12.343832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980569    5.706543   12.326403    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396389    6.556644   14.636379    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797812    9.014369   14.617482    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201628    6.560978   14.636016    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.612951    9.026247   14.629165    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370028    0.019562   16.938287    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.620673    7.388187   17.085185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523951    0.019669   16.920423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785983    7.392809   16.931686    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.375577   -0.001747    9.897358    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785892    2.463721   10.007719    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873336   -0.010509    9.868109    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.288832    2.462109    9.906946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705421    3.276029   12.333097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305997    0.832936   12.320436    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212459    3.292816   12.313085    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772909    0.839447   12.311746    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214444    1.640217   14.645614    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633671    4.087049   14.632270    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.723709    1.637910   14.644590    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127143    4.059718   14.625292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521312    4.885591   16.965415    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144494    2.452382   16.936227    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724028    4.902704   16.961923    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.300053    2.456632   17.084588    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219408    4.942962    9.894068    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641592    7.363271   10.025467    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710637    4.938092   10.012395    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114959    7.333777    9.998699    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539210    8.199893   12.310816    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113046    5.707004   12.319424    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029365    8.200841   12.318879    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617089    5.730449   12.321515    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.035516    6.552639   14.650705    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452313    9.026380   14.642876    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.560845    6.537348   14.667340    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.988875    9.013964   14.643940    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724096   -0.012335   16.939683    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966040    7.397306   16.971980    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859663   -0.025806   16.963003    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133619    7.385298   16.985903    ( 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 19:27:05  -186.214812  -3.07
iter:   2 19:30:26  -186.210668  -3.38  -2.72
iter:   3 19:33:50  -186.200606c -3.84  -2.85
iter:   4 19:37:02  -186.086473c -4.40  -2.74
iter:   5 19:40:05  -186.082294c -5.14  -3.30
iter:   6 19:43:08  -186.079746c -5.03  -3.44
iter:   7 19:46:11  -186.079284c -5.43  -3.61
iter:   8 19:49:15  -186.079176c -5.92  -3.71
iter:   9 19:52:17  -186.078851c -6.15  -3.76
iter:  10 19:55:23  -186.081571c -5.68  -3.83
iter:  11 19:58:27  -186.078961c -6.04  -3.67
iter:  12 20:01:31  -186.078864c -6.73  -4.01c
iter:  13 20:04:35  -186.078888c -7.02  -4.14c
iter:  14 20:07:38  -186.078828c -6.89  -4.19c
iter:  15 20:10:44  -186.078634c -6.92  -4.28c
iter:  16 20:13:50  -186.078803c -7.14  -4.38c
iter:  17 20:16:55  -186.078629c -7.43c -4.37c

Converged after 17 iterations.

Dipole moment: (-28.701265, 4.516353, 0.027704) |e|*Ang

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

Kinetic:       -346.682241
Potential:      +71.074578
External:        +0.000000
XC:             +95.541707
Entropy (-ST):   -3.479491
Local:           -4.272927
--------------------------
Free energy:   -187.818374
Extrapolated:  -186.078629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45577    1.42087
  0   476     -0.44957    1.39504
  0   477     -0.42800    1.30036
  0   478     -0.41220    1.22689

  1   475     -0.37835    1.06156
  1   476     -0.37331    1.03642
  1   477     -0.36061    0.97296
  1   478     -0.35192    0.92961


Fermi level: -0.36602

No gap

Forces in eV/Ang:
  0 Pd   -0.01042    0.00378   -0.01142
  1 Au    0.00101    0.00593   -0.00775
  2 Au    0.00973    0.00281   -0.00783
  3 Pd    0.00643   -0.00113   -0.01931
  4 Pd    0.00041   -0.00417   -0.00159
  5 Pd    0.02413   -0.02229   -0.00802
  6 Pd    0.00459    0.01661    0.00838
  7 Pd   -0.02418    0.00637   -0.00399
  8 Pd    0.00501   -0.00509   -0.01738
  9 Pd   -0.01334    0.00733    0.00316
 10 Pd    0.01193   -0.01619   -0.03304
 11 Pd    0.01709   -0.01002   -0.00838
 12 Pd   -0.00278   -0.00263    0.02240
 13 Pd   -0.00271    0.00710   -0.00186
 14 Au    0.01651   -0.00929    0.00639
 15 Pd    0.01515   -0.00345   -0.00245
 16 Pd   -0.01350   -0.00832    0.01696
 17 Pd    0.00599    0.00663    0.01065
 18 Au   -0.00056    0.00110    0.01038
 19 Pd   -0.00039    0.00425   -0.00308
 20 Pd   -0.00676   -0.00011   -0.00280
 21 Pd    0.01374   -0.00123    0.00505
 22 Pd   -0.01135   -0.00315    0.01407
 23 Pd   -0.00932    0.01795    0.02521
 24 Pd    0.00143   -0.01013    0.00842
 25 Pd   -0.01840    0.02100   -0.00144
 26 Pd   -0.00623   -0.00155   -0.01732
 27 Pd    0.01069    0.00316   -0.00608
 28 Pd    0.01102   -0.00447   -0.00329
 29 Au   -0.00400   -0.01595    0.01048
 30 Pd   -0.00005   -0.01478   -0.00189
 31 Pd    0.01493   -0.00696    0.01193
 32 Au    0.00546   -0.00603   -0.00492
 33 Pd    0.00735   -0.00310   -0.02712
 34 Au    0.00921   -0.00270    0.00236
 35 Au   -0.00339   -0.00656   -0.01305
 36 Pd    0.00386    0.00297   -0.01134
 37 Pd   -0.03010    0.00306   -0.00825
 38 Pd    0.00248   -0.00622    0.00110
 39 Pd    0.02048    0.00941   -0.01379
 40 Au   -0.02722   -0.00207   -0.03006
 41 Pd    0.01727    0.00174   -0.00298
 42 Pd   -0.00038   -0.00830   -0.03260
 43 Pd   -0.01013    0.00161    0.00531
 44 Pd    0.00326    0.01730    0.01009
 45 Pd   -0.01662    0.00291   -0.00318
 46 Pd   -0.02320   -0.01602    0.01940
 47 Au   -0.01498    0.00688    0.00166
 48 Au    0.01337   -0.00629   -0.00085
 49 Pd   -0.00248   -0.00077   -0.00336
 50 Pd    0.01068    0.00217    0.02101
 51 Pd    0.00103    0.00694    0.01311
 52 Au    0.01114   -0.01179   -0.00043
 53 Pd   -0.01998    0.02920    0.01785
 54 Pd    0.00711   -0.02125    0.01298
 55 Pd    0.01741    0.00061    0.01964
 56 Au   -0.01961   -0.00461   -0.00270
 57 Pd    0.02236    0.02334   -0.00242
 58 Au    0.00854    0.01313   -0.01035
 59 Pd   -0.01630    0.00236    0.00538
 60 Pd   -0.01389   -0.00196   -0.00031
 61 Pd   -0.00907   -0.00660    0.00537
 62 Pd   -0.00342    0.01593   -0.00718
 63 Pd   -0.00281    0.00082    0.01712

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    49.864    49.864   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    268.235   268.235   1.1% |
Hamiltonian:                                32.255     0.154   0.0% |
 Atomic:                                     7.617     5.432   0.0% |
  XC Correction:                             2.185     2.185   0.0% |
 Calculate atomic Hamiltonians:             17.226    17.226   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 7.167     7.167   0.0% |
LCAO initialization:                       261.172     0.508   0.0% |
 LCAO eigensolver:                          12.809     0.005   0.0% |
  Calculate projections:                     0.211     0.211   0.0% |
  DenseAtomicCorrection:                     0.131     0.131   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.590     1.590   0.0% |
  Potential matrix:                         10.762    10.762   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             244.741   244.741   1.0% |
 Set positions (LCAO WFS):                   3.114     0.693   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.760     1.760   0.0% |
  ST tci:                                    0.535     0.535   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.809     0.809   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               24256.580   714.962   2.9% ||
 Davidson:                               21215.034  4636.127  18.6% |------|
  Apply H:                                1735.826  1710.031   6.8% |--|
   HMM T:                                   25.795    25.795   0.1% |
  Subspace diag:                          3407.172     0.044   0.0% |
   calc_h_matrix:                         2330.741   645.860   2.6% ||
    Apply H:                              1684.881  1655.588   6.6% |--|
     HMM T:                                 29.292    29.292   0.1% |
   diagonalize:                            134.755   134.755   0.5% |
   rotate_psi:                             941.632   941.632   3.8% |-|
  calc. matrices:                         7547.701  4234.810  17.0% |------|
   Apply H:                               3312.891  3259.516  13.1% |----|
    HMM T:                                  53.375    53.375   0.2% |
  diagonalize:                            2014.559  2014.559   8.1% |--|
  rotate_psi:                             1873.649  1873.649   7.5% |--|
 Density:                                 1484.397     0.010   0.0% |
  Atomic density matrices:                   3.738     3.738   0.0% |
  Mix:                                     578.131   578.131   2.3% ||
  Multipole moments:                         0.223     0.223   0.0% |
  Pseudo density:                          902.296   902.288   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              765.030     3.474   0.0% |
  Atomic:                                  121.680    65.741   0.3% |
   XC Correction:                           55.938    55.938   0.2% |
  Calculate atomic Hamiltonians:           460.733   460.733   1.8% ||
  Communicate:                               0.346     0.346   0.0% |
  Poisson:                                   1.739     1.739   0.0% |
  XC 3D grid:                              177.058   177.058   0.7% |
 Orthonormalize:                            77.157     0.003   0.0% |
  calc_s_matrix:                            12.289    12.289   0.0% |
  inverse-cholesky:                          2.546     2.546   0.0% |
  projections:                              43.969    43.969   0.2% |
  rotate_psi_s:                             18.349    18.349   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     101.811   101.811   0.4% |
-------------------------------------------------------------------
Total:                                             24970.793 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:17:43 2023
