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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 12:59:34 2023
Arch:   x86_64
Pid:    90120
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: 252.20 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     Au     Pd     Pd               
                 Pd     Au    AAu    AAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Au     Au           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PAu    PPd    APd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 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 Au    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 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 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 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 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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 Au     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 13:07:04  -239.819296
iter:   2 13:09:40  -222.355800  -1.31  -1.20
iter:   3 13:12:15  -208.437494  -1.37  -1.27
iter:   4 13:14:51  -196.689744  -0.69  -1.35
iter:   5 13:17:30  -200.065981  -1.54  -1.68
iter:   6 13:20:10  -189.227706  -1.95  -1.69
iter:   7 13:22:48  -187.183507  -2.33  -1.84
iter:   8 13:25:25  -186.613646  -2.43  -1.94
iter:   9 13:28:01  -186.099619  -2.54  -2.01
iter:  10 13:30:38  -185.798361  -2.79  -2.09
iter:  11 13:33:16  -185.780636c -3.15  -2.17
iter:  12 13:35:55  -185.582527c -3.10  -2.21
iter:  13 13:38:34  -185.306138c -3.16  -2.28
iter:  14 13:41:13  -185.173593c -3.14  -2.41
iter:  15 13:43:53  -185.092724c -3.58  -2.57
iter:  16 13:46:33  -185.034211c -3.87  -2.60
iter:  17 13:49:11  -185.030733c -4.07  -2.73
iter:  18 13:51:49  -184.994350c -4.27  -2.78
iter:  19 13:54:29  -184.982248c -4.26  -2.90
iter:  20 13:57:06  -184.970178c -4.21  -2.98
iter:  21 13:59:48  -184.973106c -4.84  -3.11
iter:  22 14:02:29  -184.965147c -4.74  -3.12
iter:  23 14:05:07  -184.966271c -5.01  -3.22
iter:  24 14:07:46  -184.965411c -5.13  -3.23
iter:  25 14:10:31  -184.962365c -5.52  -3.26
iter:  26 14:13:16  -184.961994c -5.58  -3.35
iter:  27 14:15:58  -184.962943c -5.27  -3.44
iter:  28 14:18:42  -184.961539c -5.76  -3.55
iter:  29 14:21:26  -184.961518c -6.06  -3.63
iter:  30 14:24:10  -184.961665c -6.08  -3.72
iter:  31 14:26:54  -184.961356c -6.33  -3.69
iter:  32 14:29:38  -184.961227c -6.41  -3.86
iter:  33 14:32:21  -184.961235c -6.42  -3.98
iter:  34 14:35:06  -184.961101c -6.63  -4.06c
iter:  35 14:37:50  -184.961038c -6.59  -4.04c
iter:  36 14:40:33  -184.960905c -6.86  -4.23c
iter:  37 14:43:15  -184.960971c -7.04  -4.26c
iter:  38 14:45:56  -184.960851c -7.54c -4.32c

Converged after 38 iterations.

Dipole moment: (-29.702750, 1.646877, -0.004440) |e|*Ang

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

Kinetic:       -312.800111
Potential:      +43.841833
External:        +0.000000
XC:             +89.956989
Entropy (-ST):   -3.486550
Local:           -4.216287
--------------------------
Free energy:   -186.704126
Extrapolated:  -184.960851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43383    1.42372
  0   476     -0.42302    1.37836
  0   477     -0.40193    1.28462
  0   478     -0.38243    1.19278

  1   475     -0.37218    1.14298
  1   476     -0.36068    1.08624
  1   477     -0.34856    1.02583
  1   478     -0.32734    0.91994


Fermi level: -0.34339

No gap

Forces in eV/Ang:
  0 Pd   -0.11588   -0.05189   -0.02566
  1 Pd    0.00825    0.12244   -0.01233
  2 Pd    0.08276    0.06021   -0.16727
  3 Pd   -0.03933   -0.13113    0.06628
  4 Pd    0.07440   -0.29771    0.22031
  5 Pd    0.19913    0.33718    0.06292
  6 Pd   -0.04200   -0.01309    0.05819
  7 Au   -0.10684    0.35148   -0.22779
  8 Pd    0.17104    0.19032    0.09295
  9 Pd   -0.00683   -0.26611   -0.24404
 10 Pd   -0.03313   -0.01501   -0.08745
 11 Pd    0.01247   -0.15530   -0.37096
 12 Au    0.19329   -0.00320    0.42968
 13 Pd   -0.06249   -0.13085   -0.05204
 14 Au    0.10762   -0.16144    0.47586
 15 Pd    0.01878   -0.25599   -0.08654
 16 Pd   -0.14869   -0.15903   -0.08016
 17 Pd    0.05526    0.21412   -0.09408
 18 Au   -0.07654   -0.07294   -0.61720
 19 Pd   -0.04676    0.16298   -0.10341
 20 Au   -0.01087   -0.26092   -0.19859
 21 Pd    0.08837   -0.03903    0.33581
 22 Pd   -0.18033   -0.06275   -0.25039
 23 Au   -0.12097    0.06238    0.24168
 24 Pd    0.17649   -0.17797   -0.22463
 25 Au    0.14809   -0.05248    0.39033
 26 Pd    0.09673   -0.11230   -0.04380
 27 Pd    0.19349    0.08318    0.27702
 28 Pd   -0.12298    0.01184   -0.09516
 29 Pd    0.10927    0.11030   -0.10523
 30 Pd    0.06001    0.05603    0.00656
 31 Pd    0.16542    0.12837    0.10057
 32 Pd   -0.04947    0.23701   -0.06923
 33 Pd   -0.00912   -0.25321    0.06154
 34 Pd    0.09107    0.13797    0.08537
 35 Pd    0.05185   -0.08117    0.08720
 36 Pd   -0.05917    0.12966    0.04829
 37 Pd   -0.19864    0.10350   -0.11363
 38 Pd    0.04086   -0.14842    0.20333
 39 Pd    0.06244    0.20015    0.07982
 40 Pd   -0.10181    0.23680   -0.24486
 41 Pd    0.11692   -0.07474   -0.23153
 42 Pd   -0.05005    0.38023    0.06645
 43 Pd   -0.12884   -0.05233   -0.17625
 44 Au   -0.31123   -0.17770    0.44785
 45 Pd   -0.08032   -0.08864   -0.09207
 46 Pd    0.00212   -0.00818   -0.06823
 47 Pd    0.12263    0.02557   -0.03734
 48 Au    0.21217   -0.00813   -0.45206
 49 Pd   -0.06911    0.00358   -0.21275
 50 Pd    0.06003   -0.14277    0.03567
 51 Au    0.09461   -0.07052   -0.62579
 52 Pd    0.10578    0.16074    0.05608
 53 Pd   -0.08655   -0.28814    0.22476
 54 Au    0.07651    0.08675    0.22255
 55 Pd    0.09081   -0.24890    0.21226
 56 Pd    0.02476   -0.06771    0.08678
 57 Pd   -0.21973    0.01998   -0.08819
 58 Pd   -0.28993   -0.08103   -0.23673
 59 Au   -0.08892    0.10116   -0.40560
 60 Pd    0.18248    0.21090    0.19500
 61 Au    0.07999    0.03023    0.67400
 62 Au   -0.21168    0.25278    0.62608
 63 Pd   -0.31872    0.00131   -0.03749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690683   -0.005189    9.997434    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121862    2.469616    9.998767    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548076    0.006021    9.983273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954632    2.444259   10.006628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384769    3.246725   12.338864    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978478    0.852842   12.323124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535601    3.275187   12.322652    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110353    0.854272   12.294054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556904    1.657280   14.642960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957882    4.069009   14.609261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374016    1.636747   14.624920    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797340    4.080090   14.596569    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.234187    4.914424   16.993465    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789845    2.444287   16.945293    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388092    4.898600   16.998084    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960443    2.431773   16.941843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524932    4.898841    9.991984    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964091    7.393528    9.990592    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.369675    4.907450    9.938280    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791418    7.388414    9.989659    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213771    8.165148   12.296974    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804931    5.729965   12.350413    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359297    8.184966   12.291794    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946468    5.740106   12.341000    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394979    6.535195   14.611203    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.810903    9.005117   14.672699    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224531    6.541762   14.629285    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652972    9.018682   14.661367    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365032    0.001184   16.940982    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644549    7.383147   16.939974    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545802    0.005603   16.951154    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812636    7.384953   16.960555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372383    0.023701    9.993077    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795181    2.432051   10.006154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873850    0.013797   10.008537    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288692    2.449255   10.008720    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696355    3.289462   12.321661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263643    0.829474   12.305470    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218944    3.261654   12.337166    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802338    0.839139   12.324815    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204677    1.661928   14.609179    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645315    4.088146   14.610512    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697267    1.676271   14.640311    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108152    4.090387   14.616040    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.508678    4.896974   16.995283    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113004    2.448508   16.941291    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702483    4.913926   16.943675    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295770    2.459929   16.946764    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.236076    4.913932    9.954794    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626711    7.372475    9.978725    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708275    4.900467   10.003567    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130497    7.365065    9.937421    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550379    8.207314   12.322440    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112381    5.705054   12.339309    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.060038    8.199915   12.339087    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642704    5.708978   12.338058    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054863    6.546221   14.642343    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449178    9.012362   14.624846    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.510807    6.544890   14.609992    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.949673    9.020480   14.593106    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720520    0.021090   16.969998    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966564    7.375140   17.017897    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843575    0.025278   17.013106    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089164    7.372248   16.946749    ( 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 14:49:48  -192.415249  -1.48
iter:   2 14:52:34  -186.956062  -1.89  -1.92
iter:   3 14:55:16  -186.627003  -2.56  -2.22
iter:   4 14:58:01  -186.766986c -2.79  -2.23
iter:   5 15:00:45  -185.465094  -3.20  -2.19
iter:   6 15:03:27  -185.367020  -3.35  -2.60
iter:   7 15:06:10  -185.322021c -3.63  -2.70
iter:   8 15:08:54  -185.309100c -3.78  -2.84
iter:   9 15:11:35  -185.305441c -4.39  -2.97
iter:  10 15:14:19  -185.306525c -4.64  -3.04
iter:  11 15:17:02  -185.319741c -4.67  -3.05
iter:  12 15:19:45  -185.295985c -4.76  -2.99
iter:  13 15:22:28  -185.295175c -4.93  -3.23
iter:  14 15:25:11  -185.295027c -5.27  -3.30
iter:  15 15:27:53  -185.294939c -5.48  -3.38
iter:  16 15:30:33  -185.294912c -5.63  -3.43
iter:  17 15:33:13  -185.300242c -5.35  -3.46
iter:  18 15:35:55  -185.294078c -5.56  -3.31
iter:  19 15:38:37  -185.293676c -5.89  -3.61
iter:  20 15:41:18  -185.293593c -5.94  -3.69
iter:  21 15:43:57  -185.293472c -6.01  -3.74
iter:  22 15:46:38  -185.293346c -6.13  -3.82
iter:  23 15:49:21  -185.293757c -6.31  -3.85
iter:  24 15:52:04  -185.293288c -6.57  -3.82
iter:  25 15:54:44  -185.293287c -6.59  -3.94
iter:  26 15:57:24  -185.293304c -6.75  -4.01c
iter:  27 16:00:04  -185.293319c -6.78  -4.06c
iter:  28 16:02:44  -185.293292c -7.09  -4.12c
iter:  29 16:05:26  -185.293475c -7.16  -4.15c
iter:  30 16:08:09  -185.293311c -7.24  -4.10c
iter:  31 16:10:51  -185.293341c -7.36  -4.22c
iter:  32 16:13:33  -185.293359c -7.31  -4.31c
iter:  33 16:16:12  -185.293358c -7.52c -4.39c

Converged after 33 iterations.

Dipole moment: (-30.042333, -1.350479, -0.007177) |e|*Ang

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

Kinetic:       -328.080288
Potential:      +56.421380
External:        +0.000000
XC:             +92.312371
Entropy (-ST):   -3.494615
Local:           -4.199514
--------------------------
Free energy:   -187.040665
Extrapolated:  -185.293358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44492    1.43997
  0   476     -0.42810    1.36974
  0   477     -0.40935    1.28615
  0   478     -0.38883    1.18943

  1   475     -0.37763    1.13493
  1   476     -0.36657    1.08028
  1   477     -0.35642    1.02968
  1   478     -0.33498    0.92268


Fermi level: -0.35048

No gap

Forces in eV/Ang:
  0 Pd   -0.02044    0.01426   -0.05042
  1 Pd   -0.00241    0.06532   -0.06167
  2 Pd    0.03632    0.03580   -0.03197
  3 Pd   -0.02433   -0.00318    0.04604
  4 Pd    0.03295    0.08010   -0.12165
  5 Pd   -0.03838   -0.02462    0.05055
  6 Pd    0.00484    0.04052   -0.03328
  7 Au   -0.00571   -0.08610    0.07059
  8 Pd   -0.02042   -0.01319   -0.02686
  9 Pd   -0.01181   -0.01078    0.13212
 10 Pd    0.03600   -0.03920    0.03962
 11 Pd    0.02179   -0.01707    0.09808
 12 Au    0.05395   -0.03302    0.13744
 13 Pd   -0.02357    0.00930   -0.09793
 14 Au   -0.00410   -0.05843    0.12878
 15 Pd    0.01369   -0.05899   -0.04080
 16 Pd   -0.01301   -0.03898    0.02146
 17 Pd   -0.01660    0.01181   -0.06573
 18 Au   -0.00823   -0.02325   -0.15756
 19 Pd   -0.04007   -0.00652   -0.07705
 20 Au   -0.00689    0.11472    0.00873
 21 Pd   -0.00177   -0.16175   -0.16705
 22 Pd    0.08020    0.06742   -0.07126
 23 Au    0.03011   -0.09428   -0.19866
 24 Pd   -0.03128   -0.04700    0.18579
 25 Au    0.01831    0.09447   -0.11138
 26 Pd    0.10538   -0.08472    0.09485
 27 Pd   -0.03502    0.03206   -0.00675
 28 Pd   -0.03181    0.02728    0.00061
 29 Pd    0.00631    0.03018   -0.04205
 30 Pd    0.05271    0.05911    0.09393
 31 Pd    0.06449   -0.03221    0.08469
 32 Pd    0.00541    0.01130    0.03107
 33 Pd    0.01484   -0.02618    0.06872
 34 Pd   -0.01567    0.02396    0.03346
 35 Pd    0.03118   -0.01106    0.06834
 36 Pd   -0.05627    0.00539   -0.05732
 37 Pd    0.00240    0.10355   -0.05224
 38 Pd    0.03213    0.05298   -0.14587
 39 Pd    0.01835   -0.00686    0.01359
 40 Pd   -0.02997   -0.02932    0.07748
 41 Pd   -0.03409    0.03234    0.04881
 42 Pd    0.00366    0.00391   -0.03692
 43 Pd    0.02021   -0.01301    0.03829
 44 Au   -0.01325   -0.04606    0.12487
 45 Pd   -0.01379   -0.03394   -0.05165
 46 Pd   -0.03510   -0.03187   -0.07312
 47 Pd    0.00705    0.01944   -0.05010
 48 Au   -0.00614   -0.02551   -0.13578
 49 Pd    0.07434    0.00702   -0.05720
 50 Pd    0.03841   -0.02451    0.04011
 51 Au   -0.00426   -0.00084   -0.19789
 52 Pd   -0.14242    0.01015   -0.17123
 53 Pd   -0.05999    0.00924   -0.08849
 54 Au    0.04318   -0.03283   -0.16548
 55 Pd    0.02447   -0.06764   -0.03469
 56 Pd   -0.04455   -0.05053    0.04073
 57 Pd    0.06591    0.09056    0.11538
 58 Pd   -0.03809   -0.01591    0.19706
 59 Au   -0.02136    0.03564    0.23454
 60 Pd   -0.04630    0.06588    0.04725
 61 Au   -0.02024    0.05347    0.14551
 62 Au    0.01535    0.00419    0.17706
 63 Pd   -0.04171    0.03910   -0.05691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686925   -0.004453    9.991862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121730    2.478103    9.992222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553004    0.010575    9.977593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951560    2.442066   10.012324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389230    3.250767   12.329430    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977343    0.855091   12.329239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535504    3.279186   12.320041    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108245    0.850374   12.298107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557226    1.658622   14.641507    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956565    4.064114   14.619439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377263    1.632485   14.627769    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799768    4.076120   14.601428    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.242506    4.910969   17.013767    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786523    2.443388   16.934439    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.389198    4.890270   17.018148    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962124    2.422042   16.936399    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521475    4.892555    9.993062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963162    7.397791    9.982465    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367737    4.904012    9.913234    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786615    7.390056    9.980231    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.212905    8.173289   12.295053    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806005    5.712704   12.337932    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365017    8.191038   12.280875    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.947859    5.731255   12.323917    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394257    6.527811   14.627199    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.814898    9.014128   14.666742    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236789    6.531416   14.638459    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652105    9.023175   14.664607    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359998    0.004170   16.939693    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646754    7.387832   16.934136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552099    0.012505   16.960949    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821648    7.383451   16.970732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372239    0.028237    9.995303    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796585    2.425749   10.014126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873527    0.018233   10.013206    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292649    2.446959   10.017018    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689702    3.291862   12.316427    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261067    0.841640   12.298459    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222843    3.265016   12.324989    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805120    0.841275   12.327353    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200135    1.662264   14.613702    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643456    4.090424   14.612264    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696933    1.682079   14.637442    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108408    4.088300   14.617490    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.502886    4.889691   17.014545    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110438    2.443743   16.934648    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698888    4.910518   16.935153    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298241    2.462300   16.941058    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238457    4.911182    9.934345    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633408    7.373251    9.969794    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713095    4.895907   10.008217    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131402    7.363975    9.908089    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537173    8.210647   12.305552    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104955    5.701913   12.333363    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065585    8.197757   12.325158    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646522    5.698455   12.337492    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050613    6.540040   14.647783    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452863    9.021999   14.635510    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.502753    6.542095   14.626981    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.946203    9.025599   14.611566    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718331    0.030892   16.977649    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.965611    7.381092   17.042505    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842152    0.029303   17.040291    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.080327    7.376305   16.940337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:20:05  -187.007173  -2.24
iter:   2 16:22:46  -185.655066  -2.49  -2.25
iter:   3 16:25:25  -185.536183  -3.45  -2.66
iter:   4 16:28:06  -185.470518c -3.81  -2.64
iter:   5 16:30:46  -185.375479c -4.15  -2.72
iter:   6 16:33:25  -185.362345c -4.36  -3.07
iter:   7 16:36:02  -185.359702c -4.71  -3.21
iter:   8 16:38:40  -185.356806c -4.75  -3.29
iter:   9 16:41:17  -185.356772c -5.26  -3.42
iter:  10 16:43:54  -185.359427c -5.46  -3.49
iter:  11 16:46:33  -185.357696c -5.41  -3.39
iter:  12 16:49:13  -185.356116c -5.67  -3.55
iter:  13 16:51:51  -185.356198c -5.90  -3.72
iter:  14 16:54:28  -185.356054c -6.21  -3.82
iter:  15 16:57:07  -185.356073c -6.52  -3.87
iter:  16 16:59:45  -185.356095c -6.50  -3.93
iter:  17 17:02:23  -185.356164c -6.42  -3.89
iter:  18 17:05:01  -185.355774c -6.49  -3.95
iter:  19 17:07:39  -185.355792c -6.74  -4.13c
iter:  20 17:10:17  -185.355744c -7.03  -4.22c
iter:  21 17:12:54  -185.355745c -7.05  -4.28c
iter:  22 17:15:32  -185.355711c -7.18  -4.34c
iter:  23 17:18:08  -185.355743c -7.38  -4.32c
iter:  24 17:20:45  -185.355691c -7.61c -4.42c

Converged after 24 iterations.

Dipole moment: (-30.106171, -2.732469, -0.009299) |e|*Ang

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

Kinetic:       -332.659067
Potential:      +60.189327
External:        +0.000000
XC:             +93.141827
Entropy (-ST):   -3.492896
Local:           -4.281330
--------------------------
Free energy:   -187.102139
Extrapolated:  -185.355691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44794    1.43471
  0   476     -0.43234    1.36938
  0   477     -0.41246    1.28060
  0   478     -0.39227    1.18521

  1   475     -0.37962    1.12351
  1   476     -0.37002    1.07595
  1   477     -0.35986    1.02532
  1   478     -0.33732    0.91285


Fermi level: -0.35480

No gap

Forces in eV/Ang:
  0 Pd    0.02180    0.03548   -0.05879
  1 Pd   -0.00284   -0.01368   -0.03713
  2 Pd   -0.00021    0.02411   -0.00899
  3 Pd   -0.01012    0.00767    0.01702
  4 Pd    0.00171    0.06526   -0.06771
  5 Pd   -0.02448   -0.03914    0.04005
  6 Pd   -0.01252   -0.00269    0.00399
  7 Au    0.00132   -0.00191   -0.01796
  8 Pd   -0.02519   -0.01218   -0.04042
  9 Pd    0.00552    0.04844    0.09629
 10 Pd    0.01110    0.00424   -0.02610
 11 Pd    0.00861    0.02576    0.09517
 12 Au   -0.01135   -0.02091    0.10693
 13 Pd    0.00475    0.01734   -0.02874
 14 Au   -0.02272   -0.00091    0.08580
 15 Pd   -0.00275   -0.00112    0.00825
 16 Pd    0.01309    0.00339   -0.02620
 17 Pd   -0.02341   -0.02068   -0.06103
 18 Au    0.00621   -0.01269   -0.12610
 19 Pd    0.00871   -0.02321   -0.05195
 20 Au    0.04041   -0.02573    0.00333
 21 Pd    0.00433   -0.03956   -0.12649
 22 Pd   -0.01976   -0.00503    0.05286
 23 Au    0.02897    0.03654   -0.03314
 24 Pd   -0.03749    0.00167    0.10451
 25 Au   -0.03463   -0.02189   -0.00279
 26 Pd   -0.01514   -0.01964    0.02067
 27 Pd   -0.01608   -0.01544   -0.08593
 28 Pd    0.00551    0.01101    0.05990
 29 Pd   -0.01084    0.02083    0.01901
 30 Pd   -0.01310    0.01438    0.07495
 31 Pd    0.02731   -0.00144    0.02574
 32 Pd    0.00992   -0.00772    0.01278
 33 Pd    0.00927    0.01328    0.00615
 34 Pd   -0.02825    0.00502   -0.02679
 35 Pd    0.02336    0.00832   -0.03106
 36 Pd    0.02120   -0.03939   -0.00731
 37 Pd    0.02229   -0.01154    0.06825
 38 Pd   -0.00806    0.05417   -0.07899
 39 Pd   -0.01652   -0.01574    0.04081
 40 Pd    0.02542   -0.03638    0.06107
 41 Pd   -0.05969   -0.01628    0.04285
 42 Pd   -0.02099   -0.03651   -0.05617
 43 Pd    0.04439    0.00347    0.01967
 44 Au    0.03114   -0.00578    0.08950
 45 Pd    0.00492   -0.02040   -0.01201
 46 Pd   -0.00266   -0.01901   -0.00792
 47 Pd   -0.01866    0.00348   -0.02121
 48 Au   -0.01202    0.00728   -0.10215
 49 Pd    0.03118   -0.00521   -0.01619
 50 Pd    0.00506    0.01123   -0.02041
 51 Au   -0.00194   -0.00200   -0.14429
 52 Pd   -0.02040   -0.05179   -0.02800
 53 Pd    0.01457    0.07382   -0.05096
 54 Au   -0.00832   -0.03978   -0.06181
 55 Pd   -0.04837    0.05521   -0.08117
 56 Pd   -0.00652    0.02949   -0.05877
 57 Pd    0.05406    0.01951    0.03925
 58 Pd    0.04995   -0.00174    0.08367
 59 Au   -0.00242   -0.03310    0.08664
 60 Pd   -0.01530    0.00383    0.01950
 61 Au   -0.00891    0.00145    0.08756
 62 Au    0.01188   -0.00722    0.13352
 63 Pd    0.00585    0.02691   -0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687665    0.000815    9.980362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121308    2.480718    9.983655    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555776    0.016669    9.972461    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948383    2.441255   10.017902    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392021    3.260099   12.316763    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974677    0.852764   12.338441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533257    3.280443   12.319935    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.106699    0.851049   12.295454    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554881    1.658832   14.635493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956764    4.067216   14.636554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380113    1.631130   14.624430    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802230    4.077062   14.615063    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.245939    4.906274   17.042083    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785297    2.444604   16.924933    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387087    4.885231   17.043531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962594    2.415633   16.934581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520787    4.889081    9.988982    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959651    7.398190    9.968982    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367234    4.900031    9.878513    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785453    7.388530    9.967470    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218522    8.171015   12.293194    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807803    5.698846   12.315956    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363189    8.192479   12.282109    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.951910    5.733329   12.313244    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389642    6.523452   14.648265    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.812576    9.014405   14.666673    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.240651    6.523045   14.645279    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650778    9.023466   14.655215    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357672    0.007234   16.947414    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646928    7.393872   16.933621    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553360    0.018138   16.976596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.830990    7.383550   16.979858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373291    0.030881    9.997678    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798529    2.423039   10.019034    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869827    0.021996   10.011884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298303    2.446580   10.016666    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689509    3.287980   12.313388    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261772    0.846054   12.304773    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223661    3.273519   12.309286    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804336    0.841374   12.335221    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201181    1.658743   14.623018    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.634545    4.088409   14.617718    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693246    1.682042   14.628232    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114218    4.087503   14.619746    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.502646    4.884256   17.039918    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109436    2.437897   16.929210    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696919    4.906091   16.929685    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297457    2.464064   16.935067    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.239314    4.911004    9.906513    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640524    7.372835    9.961800    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716440    4.894500   10.007466    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132230    7.362656    9.868674    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529089    8.205548   12.294323    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103214    5.709440   12.324787    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.067361    8.191481   12.311415    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641617    5.700228   12.326646    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047948    6.541238   14.641998    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460947    9.029336   14.645445    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.504508    6.539984   14.645255    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943631    9.023644   14.629649    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716455    0.037396   16.985444    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964460    7.384164   17.071668    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841699    0.031918   17.077140    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.074883    7.382152   16.937141    ( 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 17:24:32  -186.657963  -2.32
iter:   2 17:27:13  -186.349304  -2.48  -2.25
iter:   3 17:29:58  -186.631875c -2.93  -2.41
iter:   4 17:32:41  -185.428702  -3.51  -2.26
iter:   5 17:35:23  -185.407561  -4.32  -2.93
iter:   6 17:38:06  -185.397228c -4.22  -3.06
iter:   7 17:40:50  -185.393014c -4.80  -3.20
iter:   8 17:43:33  -185.391521c -4.92  -3.33
iter:   9 17:46:16  -185.391347c -5.45  -3.42
iter:  10 17:48:59  -185.394115c -5.36  -3.47
iter:  11 17:51:42  -185.392314c -5.37  -3.39
iter:  12 17:54:26  -185.390305c -5.66  -3.50
iter:  13 17:57:10  -185.390029c -5.84  -3.75
iter:  14 17:59:54  -185.389854c -6.23  -3.78
iter:  15 18:02:40  -185.389882c -6.35  -3.88
iter:  16 18:05:24  -185.389757c -6.33  -3.92
iter:  17 18:08:09  -185.389725c -6.41  -3.91
iter:  18 18:10:52  -185.389504c -6.47  -4.02c
iter:  19 18:13:31  -185.389452c -7.03  -4.19c
iter:  20 18:16:16  -185.389413c -7.03  -4.27c
iter:  21 18:18:58  -185.389419c -7.04  -4.36c
iter:  22 18:21:37  -185.389399c -7.35  -4.45c
iter:  23 18:24:18  -185.389418c -7.41c -4.41c

Converged after 23 iterations.

Dipole moment: (-31.152221, -4.612150, -0.008991) |e|*Ang

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

Kinetic:       -339.769406
Potential:      +66.044443
External:        +0.000000
XC:             +94.394074
Entropy (-ST):   -3.484147
Local:           -4.316455
--------------------------
Free energy:   -187.131492
Extrapolated:  -185.389418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45021    1.42262
  0   476     -0.43781    1.37036
  0   477     -0.41619    1.27359
  0   478     -0.39745    1.18489

  1   475     -0.38259    1.11230
  1   476     -0.37403    1.06983
  1   477     -0.36374    1.01849
  1   478     -0.34028    0.90150


Fermi level: -0.36004

No gap

Forces in eV/Ang:
  0 Pd    0.01772    0.00042   -0.00777
  1 Pd    0.00462   -0.03697   -0.01696
  2 Pd   -0.01247   -0.01857    0.02189
  3 Pd    0.00405    0.01034   -0.00090
  4 Pd   -0.03935    0.03076    0.03263
  5 Pd    0.00581   -0.01554   -0.02270
  6 Pd    0.01233    0.02697    0.02110
  7 Au    0.01530   -0.03763   -0.06059
  8 Pd   -0.01380   -0.02867    0.00174
  9 Pd    0.02863    0.05229   -0.00526
 10 Pd   -0.01954    0.04287   -0.03129
 11 Pd   -0.02116    0.04658   -0.00205
 12 Au   -0.04063    0.02303    0.05317
 13 Pd    0.00539   -0.00102    0.03666
 14 Au   -0.00736    0.04051    0.06009
 15 Pd   -0.00796    0.02802    0.01884
 16 Pd    0.02549    0.02710   -0.03383
 17 Pd    0.00693   -0.01385   -0.02926
 18 Au   -0.00456    0.00728   -0.06993
 19 Pd    0.01988    0.00019   -0.00159
 20 Au   -0.05057   -0.04825   -0.02458
 21 Pd   -0.02757    0.07468   -0.01506
 22 Pd   -0.02084   -0.03269    0.04581
 23 Au    0.02431    0.03195    0.05964
 24 Pd   -0.00279    0.00809    0.00080
 25 Au   -0.01449   -0.05289    0.04202
 26 Pd   -0.08786    0.01064   -0.02491
 27 Pd    0.00381   -0.02261   -0.01226
 28 Pd    0.01488   -0.00102    0.02527
 29 Pd   -0.01313    0.00268    0.01211
 30 Pd   -0.03608   -0.02666   -0.01580
 31 Pd   -0.02367    0.00426    0.00281
 32 Pd    0.00209   -0.01686    0.00963
 33 Pd    0.00376    0.03077   -0.03611
 34 Pd   -0.00164   -0.01110   -0.01025
 35 Pd    0.00210    0.01168   -0.05643
 36 Pd    0.03072    0.03357    0.02157
 37 Pd   -0.01717   -0.08306    0.04468
 38 Pd   -0.01303   -0.00207    0.03101
 39 Pd   -0.00602   -0.00951    0.02433
 40 Pd    0.02773   -0.02296    0.00047
 41 Pd   -0.01786   -0.00034   -0.02984
 42 Pd   -0.00256   -0.04248   -0.00935
 43 Pd    0.00630    0.03818   -0.00227
 44 Au    0.01421    0.02053    0.04480
 45 Pd    0.01301    0.00540   -0.00858
 46 Pd    0.02871    0.01703   -0.00046
 47 Pd   -0.01711   -0.02479    0.01269
 48 Au    0.00155    0.01387   -0.07762
 49 Pd   -0.01713    0.00027   -0.02642
 50 Pd   -0.01373    0.02270   -0.04530
 51 Au    0.00162    0.00851   -0.06319
 52 Pd    0.04942   -0.03429    0.05020
 53 Pd    0.05388    0.03896   -0.00928
 54 Au    0.02524    0.00602   -0.00407
 55 Pd   -0.03338    0.02044   -0.05395
 56 Pd    0.02067    0.03155   -0.07451
 57 Pd    0.00225   -0.03750   -0.02002
 58 Pd    0.06339   -0.00219   -0.01365
 59 Au   -0.00882   -0.05923    0.01444
 60 Pd   -0.00112   -0.04330   -0.00162
 61 Au    0.00800   -0.01431    0.05247
 62 Au    0.00959   -0.01362    0.06317
 63 Pd    0.03337   -0.00563    0.02822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689218    0.002108    9.975979    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121741    2.478610    9.978444    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555848    0.016567    9.973048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947600    2.442038   10.020107    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388753    3.267032   12.315675    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974269    0.850436   12.338792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534378    3.284931   12.321724    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107926    0.845079   12.289032    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552570    1.655416   14.634078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959945    4.073355   14.641988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379132    1.635036   14.620884    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800705    4.082149   14.619155    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.243377    4.907345   17.057971    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785014    2.444708   16.925032    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385896    4.887424   17.059575    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962100    2.415883   16.935333    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523143    4.890442    9.984546    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959517    7.397272    9.961130    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366247    4.899457    9.858577    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786540    7.388396    9.962788    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213262    8.167209   12.289753    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804920    5.701138   12.306451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362044    8.190394   12.285618    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.956139    5.735293   12.313875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387976    6.522118   14.656552    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.811125    9.010370   14.669609    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233598    6.520439   14.645854    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650452    9.021750   14.652323    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358014    0.008388   16.951736    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645729    7.396271   16.933736    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550678    0.017556   16.979966    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831784    7.383496   16.984204    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373786    0.030042    9.999943    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799701    2.425139   10.017431    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868711    0.022202   10.011400    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300483    2.447495   10.011674    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691652    3.291681   12.314066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259538    0.839648   12.309809    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223124    3.275915   12.306800    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804040    0.840428   12.340097    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203782    1.655001   14.626320    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630088    4.088680   14.615947    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692259    1.677684   14.624587    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116333    4.091542   14.620544    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.503428    4.884248   17.053967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110329    2.436453   16.925700    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699137    4.906508   16.926648    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295644    2.461935   16.934158    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.239882    4.911985    9.887765    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641529    7.372975    9.955310    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716479    4.896105   10.002939    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132638    7.363293    9.847648    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530146    8.201011   12.294075    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107724    5.715253   12.320244    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.071963    8.190373   12.304594    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637464    5.700869   12.317631    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048868    6.543869   14.633122    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463989    9.028492   14.647626    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.511004    6.538784   14.651547    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.941393    9.017217   14.639943    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715127    0.035413   16.988230    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964843    7.384410   17.088267    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842785    0.031313   17.097163    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.076282    7.383544   16.938451    ( 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 18:28:05  -185.742600  -2.89
iter:   2 18:30:49  -185.963523  -2.97  -2.53
iter:   3 18:33:29  -185.836108c -3.30  -2.49
iter:   4 18:36:11  -185.418156  -3.96  -2.50
iter:   5 18:38:52  -185.409874c -4.89  -3.13
iter:   6 18:41:36  -185.405345c -4.84  -3.29
iter:   7 18:44:20  -185.404378c -5.17  -3.45
iter:   8 18:47:04  -185.403824c -5.57  -3.58
iter:   9 18:49:48  -185.403436c -5.99  -3.66
iter:  10 18:52:29  -185.404386c -5.74  -3.74
iter:  11 18:55:12  -185.403948c -5.93  -3.74
iter:  12 18:57:55  -185.403258c -6.43  -3.79
iter:  13 19:00:38  -185.403214c -6.81  -4.04c
iter:  14 19:03:21  -185.403102c -6.82  -4.08c
iter:  15 19:06:02  -185.402929c -6.80  -4.16c
iter:  16 19:08:36  -185.402937c -7.06  -4.21c
iter:  17 19:11:17  -185.402916c -7.23  -4.32c
iter:  18 19:13:58  -185.402876c -7.21  -4.29c
iter:  19 19:16:40  -185.402884c -7.33  -4.40c
iter:  20 19:19:23  -185.402872c -7.36  -4.58c
iter:  21 19:22:04  -185.402861c -7.83c -4.70c

Converged after 21 iterations.

Dipole moment: (-31.513824, -5.094840, -0.009916) |e|*Ang

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

Kinetic:       -344.229621
Potential:      +69.739616
External:        +0.000000
XC:             +95.157813
Entropy (-ST):   -3.479557
Local:           -4.330891
--------------------------
Free energy:   -187.142640
Extrapolated:  -185.402861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45166    1.41751
  0   476     -0.44153    1.37483
  0   477     -0.41788    1.26899
  0   478     -0.40050    1.18666

  1   475     -0.38456    1.10875
  1   476     -0.37621    1.06730
  1   477     -0.36605    1.01660
  1   478     -0.34192    0.89635


Fermi level: -0.36273

No gap

Forces in eV/Ang:
  0 Pd   -0.00342   -0.01886    0.01371
  1 Pd    0.00585   -0.01784    0.01132
  2 Pd   -0.00251   -0.02683    0.00406
  3 Pd    0.00988    0.00840   -0.00258
  4 Pd   -0.01633    0.00219    0.02948
  5 Pd    0.00990   -0.00419   -0.02298
  6 Pd   -0.00342    0.00126    0.01895
  7 Au   -0.00556    0.01720   -0.02051
  8 Pd   -0.00269   -0.00634   -0.00081
  9 Pd    0.00549    0.02395    0.00043
 10 Pd   -0.01836    0.02848   -0.00107
 11 Pd   -0.01399    0.02704   -0.01562
 12 Au   -0.01062    0.02015   -0.00419
 13 Pd    0.00286   -0.00102    0.03203
 14 Au   -0.00140    0.02934    0.02745
 15 Pd   -0.00822    0.03078    0.00585
 16 Pd    0.01565    0.02768   -0.01369
 17 Pd    0.01673   -0.00338    0.00820
 18 Au    0.00344    0.01361   -0.01421
 19 Pd    0.00312   -0.00014    0.00196
 20 Au    0.00147   -0.04292   -0.00403
 21 Pd   -0.02313    0.05493    0.00471
 22 Pd   -0.03256   -0.02645    0.02270
 23 Au    0.01213    0.02580    0.03387
 24 Pd    0.00505    0.01084   -0.00958
 25 Au   -0.00905   -0.03685    0.02577
 26 Pd   -0.05045    0.00983   -0.02383
 27 Pd    0.01379   -0.02327    0.00232
 28 Pd    0.01394   -0.00436   -0.01049
 29 Pd   -0.00202   -0.01784   -0.01140
 30 Pd   -0.02020   -0.02751   -0.03427
 31 Pd   -0.03401   -0.00024    0.00636
 32 Pd    0.00638   -0.00638    0.00039
 33 Pd   -0.00129    0.02798   -0.01397
 34 Pd    0.00921   -0.01420    0.01035
 35 Pd   -0.00534    0.00473   -0.01403
 36 Pd    0.03106    0.00986    0.00613
 37 Pd   -0.00295   -0.05611    0.00774
 38 Pd   -0.01764   -0.01678    0.03323
 39 Pd   -0.00130    0.01375   -0.00113
 40 Pd    0.00396   -0.00864   -0.00071
 41 Pd    0.00244    0.01474   -0.01428
 42 Pd    0.01173   -0.02275   -0.00113
 43 Pd   -0.00139    0.03073   -0.00004
 44 Au    0.00736    0.01984    0.00511
 45 Pd    0.00304    0.01591   -0.00730
 46 Pd    0.00399    0.02610   -0.01690
 47 Pd   -0.00639   -0.00563    0.00891
 48 Au   -0.00684    0.00536   -0.02913
 49 Pd   -0.02435    0.00396   -0.01494
 50 Pd   -0.00425    0.01587   -0.03274
 51 Au    0.00778    0.01066   -0.00879
 52 Pd    0.05603   -0.02195    0.04208
 53 Pd    0.04482    0.01816   -0.00913
 54 Au   -0.01192    0.00519    0.00884
 55 Pd   -0.01883    0.01705   -0.03242
 56 Pd    0.00865    0.01742   -0.03905
 57 Pd   -0.02178   -0.03516   -0.01194
 58 Pd    0.03485   -0.00957   -0.01664
 59 Au   -0.00350   -0.04238   -0.00059
 60 Pd    0.00388   -0.03680    0.00104
 61 Au    0.00466   -0.01949    0.03136
 62 Au   -0.00600   -0.01235    0.01378
 63 Pd    0.02578   -0.01664    0.01617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688960   -0.000058    9.976242    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122654    2.476216    9.978042    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555889    0.013061    9.973512    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948570    2.443551   10.020803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385964    3.270406   12.317822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974885    0.848562   12.336173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534219    3.286690   12.324428    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107428    0.844745   12.285659    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551163    1.653316   14.633120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961347    4.078488   14.645438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376737    1.639622   14.620466    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798589    4.087261   14.619623    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.241723    4.910082   17.062581    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785131    2.444863   16.928472    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385217    4.891625   17.068663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960938    2.419932   16.935931    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525981    4.894466    9.981830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961627    7.396471    9.959647    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366502    4.901065    9.850226    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786788    7.388059    9.961001    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.212252    8.161752   12.288683    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800762    5.707576   12.302215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358200    8.186970   12.289163    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.959455    5.738298   12.316095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387684    6.522963   14.659890    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.809496    9.005285   14.672218    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225829    6.520249   14.643812    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651721    9.018254   14.651485    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359851    0.008378   16.951403    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645112    7.394533   16.931681    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547705    0.014131   16.977072    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.827709    7.382898   16.987190    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374973    0.028812   10.001020    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800001    2.429656   10.015861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869459    0.020354   10.013112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300599    2.448350   10.009217    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696059    3.293857   12.314312    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258855    0.831176   12.311654    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220781    3.274942   12.308855    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803931    0.841909   12.341226    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204716    1.652192   14.628336    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628753    4.091371   14.614386    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693811    1.672955   14.622936    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117085    4.096865   14.621430    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504875    4.886718   17.059302    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110888    2.438060   16.923215    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699768    4.909988   16.922570    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294227    2.460851   16.934600    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238700    4.912685    9.877664    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639285    7.373666    9.951056    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716315    4.898641    9.997549    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133720    7.365058    9.839290    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536601    8.196632   12.297845    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114660    5.719789   12.316392    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.071755    8.190295   12.301827    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633892    5.702973   12.309996    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049731    6.546487   14.625694    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462671    9.024341   14.648040    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.517486    6.536973   14.653512    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.940168    9.009830   14.645847    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714577    0.030221   16.989483    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.965257    7.382281   17.098080    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842586    0.029155   17.105730    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.080164    7.381983   16.940416    ( 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 19:25:56  -185.692477  -3.02
iter:   2 19:28:36  -185.622518  -3.09  -2.59
iter:   3 19:31:16  -185.692646c -3.63  -2.74
iter:   4 19:34:01  -185.415779c -4.18  -2.58
iter:   5 19:36:45  -185.412624c -4.97  -3.32
iter:   6 19:39:27  -185.409989c -5.09  -3.38
iter:   7 19:42:13  -185.408902c -5.24  -3.50
iter:   8 19:44:59  -185.408784c -5.65  -3.66
iter:   9 19:47:44  -185.408693c -6.13  -3.76
iter:  10 19:50:29  -185.409425c -5.98  -3.79
iter:  11 19:53:17  -185.408622c -6.10  -3.69
iter:  12 19:56:02  -185.408378c -6.59  -3.98
iter:  13 19:58:48  -185.408443c -6.60  -4.06c
iter:  14 20:01:34  -185.408448c -6.75  -4.09c
iter:  15 20:04:18  -185.408381c -6.95  -4.17c
iter:  16 20:07:00  -185.408394c -6.90  -4.24c
iter:  17 20:09:43  -185.408361c -6.97  -4.15c
iter:  18 20:12:23  -185.408238c -6.95  -4.45c
iter:  19 20:15:07  -185.408268c -7.60c -4.65c

Converged after 19 iterations.

Dipole moment: (-31.224371, -4.574631, -0.009345) |e|*Ang

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

Kinetic:       -346.077379
Potential:      +71.257833
External:        +0.000000
XC:             +95.475507
Entropy (-ST):   -3.477864
Local:           -4.325297
--------------------------
Free energy:   -187.147200
Extrapolated:  -185.408268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45261    1.41603
  0   476     -0.44416    1.38048
  0   477     -0.41859    1.26623
  0   478     -0.40205    1.18783

  1   475     -0.38581    1.10849
  1   476     -0.37742    1.06687
  1   477     -0.36751    1.01739
  1   478     -0.34267    0.89358


Fermi level: -0.36403

No gap

Forces in eV/Ang:
  0 Pd   -0.00798   -0.01096    0.01356
  1 Pd    0.00652    0.00596    0.01424
  2 Pd    0.00267   -0.01080   -0.00046
  3 Pd    0.00685    0.00640    0.00127
  4 Pd   -0.00291   -0.00863    0.01088
  5 Pd   -0.00005    0.00496   -0.00452
  6 Pd    0.00821   -0.00115    0.00470
  7 Au    0.00347   -0.00397    0.01065
  8 Pd    0.00811    0.00215   -0.00326
  9 Pd   -0.00816   -0.00724    0.00136
 10 Pd   -0.00551    0.00175    0.01077
 11 Pd   -0.00163   -0.00946   -0.00792
 12 Au    0.00251    0.00059   -0.02782
 13 Pd   -0.00131    0.00689    0.00925
 14 Au    0.01050   -0.00401    0.00872
 15 Pd   -0.00608    0.00784   -0.00282
 16 Pd    0.00665    0.00761    0.00535
 17 Pd    0.00780   -0.00035    0.01014
 18 Au    0.00008    0.00407    0.01104
 19 Pd   -0.00421    0.00229   -0.00095
 20 Au   -0.00235    0.01484    0.00696
 21 Pd   -0.00290   -0.00408    0.00544
 22 Pd    0.01254    0.01012    0.00680
 23 Au   -0.00173   -0.02537    0.00409
 24 Pd    0.00277   -0.00373   -0.00093
 25 Au    0.00619    0.00230   -0.01467
 26 Pd    0.00399   -0.00005   -0.01298
 27 Pd    0.00136    0.00233   -0.00012
 28 Pd   -0.00380   -0.00030   -0.02496
 29 Pd    0.00626   -0.01311   -0.02086
 30 Pd    0.00755   -0.00647   -0.03175
 31 Pd   -0.01529   -0.00165    0.01416
 32 Pd    0.01087    0.00802   -0.00826
 33 Pd   -0.00189    0.00824    0.00430
 34 Pd    0.00303   -0.00091    0.01401
 35 Pd   -0.00554    0.00116    0.02220
 36 Pd   -0.00829    0.01078   -0.00237
 37 Pd    0.00063    0.00386    0.00450
 38 Pd    0.00342   -0.00681    0.01917
 39 Pd   -0.00088    0.00505   -0.00370
 40 Pd   -0.00578    0.00041    0.00050
 41 Pd    0.01136   -0.00076   -0.01665
 42 Pd   -0.00314    0.00489    0.00775
 43 Pd   -0.00842    0.00385   -0.00604
 44 Au   -0.00674    0.00286   -0.00293
 45 Pd   -0.00775    0.01067   -0.00833
 46 Pd   -0.00797    0.01287   -0.01590
 47 Pd    0.00489    0.00428   -0.00734
 48 Au   -0.00091   -0.00662    0.00307
 49 Pd   -0.00828    0.00153   -0.01346
 50 Pd    0.00254    0.00195   -0.00916
 51 Au    0.00396    0.01085    0.01686
 52 Pd   -0.00808    0.00846    0.02127
 53 Pd    0.00437   -0.00150   -0.01088
 54 Au    0.01076    0.00762   -0.00125
 55 Pd    0.00728   -0.02250   -0.01298
 56 Pd   -0.00070   -0.00391   -0.01502
 57 Pd   -0.01394   -0.00541   -0.01435
 58 Pd   -0.00523   -0.00895   -0.00464
 59 Au   -0.00958    0.00702    0.00770
 60 Pd   -0.00013   -0.00328    0.00115
 61 Au   -0.00558   -0.00546    0.02621
 62 Au   -0.00603   -0.00289   -0.01371
 63 Pd    0.00359   -0.01252    0.00157

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.366    54.365   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    267.226   267.226   1.0% |
Hamiltonian:                                32.588     0.139   0.0% |
 Atomic:                                     4.225     2.361   0.0% |
  XC Correction:                             1.865     1.865   0.0% |
 Calculate atomic Hamiltonians:             21.851    21.851   0.1% |
 Communicate:                                0.027     0.027   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.261     6.261   0.0% |
LCAO initialization:                       256.958     0.401   0.0% |
 LCAO eigensolver:                          10.813     0.003   0.0% |
  Calculate projections:                     0.172     0.172   0.0% |
  DenseAtomicCorrection:                     0.099     0.099   0.0% |
  Distribute overlap matrix:                 0.527     0.527   0.0% |
  Orbital Layouts:                           1.019     1.019   0.0% |
  Potential matrix:                          8.921     8.921   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             243.202   243.202   0.9% |
 Set positions (LCAO WFS):                   2.542     0.633   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.378     1.378   0.0% |
  ST tci:                                    0.416     0.416   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.992     0.992   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               25474.303  1353.914   5.2% |-|
 Davidson:                               21615.375  4181.654  16.0% |-----|
  Apply H:                                1862.656  1828.991   7.0% |--|
   HMM T:                                   33.664    33.664   0.1% |
  Subspace diag:                          3475.661     0.048   0.0% |
   calc_h_matrix:                         2466.460   677.980   2.6% ||
    Apply H:                              1788.480  1752.582   6.7% |--|
     HMM T:                                 35.898    35.898   0.1% |
   diagonalize:                             71.164    71.164   0.3% |
   rotate_psi:                             937.988   937.988   3.6% ||
  calc. matrices:                         7589.551  3960.702  15.1% |-----|
   Apply H:                               3628.849  3561.489  13.6% |----|
    HMM T:                                  67.361    67.361   0.3% |
  diagonalize:                            2611.937  2611.937  10.0% |---|
  rotate_psi:                             1893.916  1893.916   7.2% |--|
 Density:                                 1587.444     0.012   0.0% |
  Atomic density matrices:                   4.147     4.147   0.0% |
  Mix:                                     642.116   642.116   2.5% ||
  Multipole moments:                         0.241     0.241   0.0% |
  Pseudo density:                          940.928   940.918   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              849.175     3.566   0.0% |
  Atomic:                                  166.236   120.365   0.5% |
   XC Correction:                           45.871    45.871   0.2% |
  Calculate atomic Hamiltonians:           516.891   516.891   2.0% ||
  Communicate:                               1.110     1.110   0.0% |
  Poisson:                                   1.920     1.920   0.0% |
  XC 3D grid:                              159.452   159.452   0.6% |
 Orthonormalize:                            68.395     0.003   0.0% |
  calc_s_matrix:                            12.172    12.172   0.0% |
  inverse-cholesky:                          0.926     0.926   0.0% |
  projections:                              37.334    37.334   0.1% |
  rotate_psi_s:                             17.960    17.960   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      93.520    93.520   0.4% |
-------------------------------------------------------------------
Total:                                             26180.022 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:15:54 2023
