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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 13:55:49 2023
Arch:   x86_64
Pid:    92927
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: 252.31 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Au     Pd    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    APd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 14:03:45  -241.115798
iter:   2 14:06:12  -223.209245  -1.29  -1.20
iter:   3 14:08:40  -210.061282  -1.44  -1.27
iter:   4 14:11:06  -209.360059  -0.69  -1.35
iter:   5 14:13:32  -196.828341  -1.38  -1.58
iter:   6 14:16:06  -189.468625  -2.00  -1.75
iter:   7 14:18:41  -187.206295  -2.20  -1.86
iter:   8 14:21:13  -186.600424  -2.34  -1.96
iter:   9 14:23:47  -186.427612  -2.67  -2.06
iter:  10 14:26:20  -186.351301c -2.89  -2.12
iter:  11 14:28:54  -186.075416c -3.00  -2.21
iter:  12 14:31:29  -186.482578c -3.10  -2.37
iter:  13 14:34:03  -185.936291  -3.27  -2.33
iter:  14 14:36:37  -185.735295  -3.51  -2.45
iter:  15 14:39:10  -185.704939c -3.79  -2.68
iter:  16 14:41:46  -185.676061c -4.12  -2.79
iter:  17 14:44:22  -185.664080c -3.95  -2.92
iter:  18 14:46:58  -185.663264c -4.17  -3.03
iter:  19 14:49:33  -185.657816c -4.64  -3.07
iter:  20 14:52:06  -185.649400c -4.82  -3.15
iter:  21 14:54:37  -185.647600c -5.03  -3.31
iter:  22 14:57:09  -185.648802c -5.44  -3.44
iter:  23 14:59:41  -185.647143c -5.59  -3.46
iter:  24 15:02:10  -185.647255c -5.81  -3.58
iter:  25 15:05:19  -185.647352c -5.43  -3.60
iter:  26 15:07:54  -185.646818c -6.28  -3.68
iter:  27 15:10:11  -185.646830c -6.16  -3.75
iter:  28 15:12:17  -185.646724c -6.06  -3.84
iter:  29 15:14:24  -185.646728c -6.44  -3.99
iter:  30 15:16:30  -185.646517c -6.62  -3.92
iter:  31 15:18:38  -185.646375c -6.77  -4.17c
iter:  32 15:21:01  -185.646308c -6.61  -4.27c
iter:  33 15:24:12  -185.646253c -7.18  -4.37c
iter:  34 15:27:23  -185.646238c -7.52c -4.55c

Converged after 34 iterations.

Dipole moment: (-33.491520, -1.272983, -0.010680) |e|*Ang

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

Kinetic:       -316.624796
Potential:      +45.934846
External:        +0.000000
XC:             +90.992285
Entropy (-ST):   -3.483618
Local:           -4.206763
--------------------------
Free energy:   -187.388047
Extrapolated:  -185.646238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43217    1.42374
  0   476     -0.42486    1.39327
  0   477     -0.40645    1.31279
  0   478     -0.38492    1.21268

  1   475     -0.34845    1.03362
  1   476     -0.34273    1.00505
  1   477     -0.33300    0.95640
  1   478     -0.31213    0.85311


Fermi level: -0.34172

No gap

Forces in eV/Ang:
  0 Pd   -0.11966    0.06384   -0.03227
  1 Pd   -0.19714    0.12115    0.05972
  2 Au   -0.00153   -0.01038   -0.45295
  3 Au    0.09465    0.17759   -0.41393
  4 Pd   -0.01472   -0.11268    0.25071
  5 Pd    0.12060   -0.06915    0.37927
  6 Pd   -0.02192   -0.05363    0.21693
  7 Pd    0.03978    0.07884    0.25224
  8 Pd    0.02442    0.01204   -0.10726
  9 Pd   -0.10824   -0.08234   -0.21402
 10 Pd   -0.01556   -0.01851   -0.09557
 11 Pd    0.09469   -0.19934   -0.05205
 12 Pd    0.06580   -0.10742   -0.07297
 13 Pd   -0.02088   -0.01703   -0.08462
 14 Au   -0.10581   -0.16684    0.41827
 15 Pd   -0.07069   -0.11490   -0.13647
 16 Pd    0.02917    0.07162   -0.01413
 17 Pd   -0.13456   -0.01529    0.05581
 18 Pd   -0.21609   -0.04920   -0.10074
 19 Au   -0.21382    0.15855   -0.65949
 20 Pd    0.12614    0.28633    0.39327
 21 Au   -0.39148   -0.09188    0.44800
 22 Pd   -0.12528    0.06904    0.19997
 23 Pd   -0.04019    0.00384    0.07167
 24 Pd   -0.20777    0.07982   -0.24491
 25 Pd    0.13383    0.08242   -0.36082
 26 Pd    0.10977    0.05425    0.05261
 27 Pd    0.00459    0.05007   -0.06520
 28 Pd   -0.21039    0.12153   -0.10122
 29 Pd   -0.07578    0.13899   -0.05006
 30 Pd    0.19712    0.10350   -0.10283
 31 Au    0.19420   -0.00370    0.43746
 32 Pd    0.22161   -0.12080    0.09221
 33 Pd    0.05007   -0.12426    0.04495
 34 Pd   -0.09536   -0.05089    0.00426
 35 Pd    0.06715   -0.03399   -0.03906
 36 Pd    0.10173   -0.16506    0.06033
 37 Au    0.00305    0.01269   -0.00100
 38 Pd   -0.06459   -0.28341    0.16817
 39 Pd   -0.15323   -0.01434    0.07379
 40 Pd   -0.10767    0.18841   -0.07227
 41 Pd   -0.11184   -0.16680   -0.02323
 42 Pd    0.09669    0.17153   -0.09207
 43 Pd    0.12256   -0.20253   -0.06183
 44 Pd    0.06607   -0.12581   -0.06335
 45 Pd    0.15174   -0.01583   -0.07989
 46 Au   -0.09404   -0.16822    0.40607
 47 Pd   -0.04981    0.08379   -0.05073
 48 Au    0.10589   -0.33253   -0.81427
 49 Pd    0.26804    0.11700   -0.11908
 50 Pd    0.13881   -0.10909   -0.16131
 51 Pd    0.00957    0.12023   -0.00730
 52 Pd   -0.00558    0.00189    0.05664
 53 Au    0.23538   -0.00431   -0.00951
 54 Pd    0.02624    0.30385    0.05955
 55 Au    0.18915    0.07065    0.21888
 56 Pd   -0.11291    0.17772   -0.05980
 57 Pd   -0.14224    0.07984   -0.33599
 58 Pd    0.19632   -0.01438   -0.14213
 59 Pd   -0.01269   -0.19699   -0.26198
 60 Au    0.09462    0.18546    0.44174
 61 Pd   -0.06727   -0.11042    0.02003
 62 Au   -0.09709    0.16204    0.43815
 63 Au    0.01486    0.00292    0.43510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690306    0.006384    9.996773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101322    2.469487   10.005972    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539648   -0.001038    9.954705    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968030    2.475131    9.958607    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375858    3.265228   12.341903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970625    0.812209   12.354759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537609    3.271133   12.338526    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125014    0.827008   12.342056    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542242    1.639452   14.622940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947741    4.087387   14.612263    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375773    1.636397   14.624109    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805563    4.075686   14.628460    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221438    4.904002   16.943200    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794005    2.455669   16.942036    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366748    4.898060   16.992324    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951496    2.445882   16.936850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542718    4.921906    9.998587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.945109    7.370587   10.005581    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355720    4.909824    9.989926    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.774711    7.387971    9.934051    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227472    8.219874   12.356159    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.756946    5.724680   12.361632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364802    8.198145   12.336830    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954546    5.734252   12.324000    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.356552    6.560975   14.609174    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809477    9.018607   14.597583    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225835    6.558418   14.638927    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634082    9.015371   14.627145    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356290    0.012153   16.940375    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626045    7.386015   16.945492    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559513    0.010350   16.940215    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815514    7.371746   16.994244    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399490   -0.012080   10.009221    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801101    2.444946   10.004495    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855207   -0.005089   10.000426    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290222    2.453973    9.996094    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712445    3.259990   12.322865    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283812    0.820393   12.316733    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208399    3.248155   12.333649    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780770    0.817690   12.324212    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204091    1.657089   14.626438    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622438    4.078940   14.631343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711941    1.655401   14.624458    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133292    4.075367   14.627482    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546407    4.902164   16.944163    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136210    2.455789   16.942509    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692868    4.897922   16.991105    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278526    2.465751   16.945425    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.225447    4.881491    9.918573    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660426    7.383816    9.988092    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716153    4.903835    9.983869    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121993    7.384139    9.999270    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539242    8.191429   12.322496    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.144574    5.733437   12.315882    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055011    8.221625   12.322788    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.652537    5.740933   12.338721    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041096    6.570765   14.627686    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456928    9.018348   14.600066    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559432    6.551554   14.619452    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957296    8.990665   14.607468    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.711734    0.018546   16.994672    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951838    7.361074   16.952500    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.855033    0.016204   16.994313    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122522    7.372408   16.994008    ( 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 15:32:08  -193.105377  -1.55
iter:   2 15:35:25  -195.016624  -1.65  -1.91
iter:   3 15:38:42  -192.506710  -2.02  -1.88
iter:   4 15:42:00  -186.873803  -2.53  -1.94
iter:   5 15:44:40  -186.224443  -3.13  -2.34
iter:   6 15:47:26  -186.065133  -3.33  -2.53
iter:   7 15:50:09  -186.000487c -3.56  -2.65
iter:   8 15:52:52  -185.965675c -3.88  -2.76
iter:   9 15:55:35  -185.957207c -3.86  -2.88
iter:  10 15:58:18  -185.950361c -4.39  -3.00
iter:  11 16:01:02  -185.944687c -4.94  -3.07
iter:  12 16:03:47  -185.943394c -4.91  -3.16
iter:  13 16:06:30  -185.945897c -4.89  -3.22
iter:  14 16:09:14  -185.940900c -5.08  -3.22
iter:  15 16:11:56  -185.941002c -5.38  -3.39
iter:  16 16:14:40  -185.941012c -5.59  -3.44
iter:  17 16:17:24  -185.939720c -5.64  -3.47
iter:  18 16:20:07  -185.939977c -5.82  -3.60
iter:  19 16:22:50  -185.939408c -5.88  -3.64
iter:  20 16:25:35  -185.939562c -6.08  -3.72
iter:  21 16:28:37  -185.939316c -6.05  -3.74
iter:  22 16:31:14  -185.939769c -5.90  -3.86
iter:  23 16:33:51  -185.939167c -6.25  -3.83
iter:  24 16:36:21  -185.939272c -6.57  -4.07c
iter:  25 16:38:33  -185.939198c -6.97  -4.13c
iter:  26 16:40:43  -185.939252c -7.04  -4.16c
iter:  27 16:42:54  -185.939214c -7.07  -4.19c
iter:  28 16:45:04  -185.939269c -7.10  -4.27c
iter:  29 16:48:02  -185.939218c -7.27  -4.27c
iter:  30 16:51:14  -185.939288c -7.52c -4.37c

Converged after 30 iterations.

Dipole moment: (-31.524526, -3.566433, -0.008941) |e|*Ang

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

Kinetic:       -334.439060
Potential:      +61.147974
External:        +0.000000
XC:             +93.303209
Entropy (-ST):   -3.484860
Local:           -4.208981
--------------------------
Free energy:   -187.681719
Extrapolated:  -185.939288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43879    1.42285
  0   476     -0.43022    1.38703
  0   477     -0.41094    1.30220
  0   478     -0.39163    1.21212

  1   475     -0.35589    1.03665
  1   476     -0.34834    0.99894
  1   477     -0.34095    0.96201
  1   478     -0.31982    0.85729


Fermi level: -0.34855

No gap

Forces in eV/Ang:
  0 Pd   -0.05240    0.03847    0.03174
  1 Pd   -0.01420    0.01930    0.07517
  2 Au    0.04430    0.07498   -0.12943
  3 Au   -0.01394   -0.03973   -0.11160
  4 Pd   -0.07946   -0.09978   -0.02313
  5 Pd   -0.02814    0.07703   -0.08982
  6 Pd    0.07396   -0.09431   -0.08827
  7 Pd    0.07999    0.01339   -0.08052
  8 Pd    0.03831   -0.02513    0.00088
  9 Pd    0.05164   -0.01203    0.01538
 10 Pd   -0.00592    0.00592    0.04185
 11 Pd   -0.06665   -0.01226    0.15947
 12 Pd   -0.02509   -0.03311   -0.06016
 13 Pd   -0.05307   -0.00697   -0.05190
 14 Au   -0.00550   -0.03740    0.11738
 15 Pd   -0.02384   -0.03612   -0.11780
 16 Pd   -0.00148    0.02233   -0.00674
 17 Pd   -0.07671    0.00922    0.06723
 18 Pd    0.01354    0.03315    0.02414
 19 Au    0.00405   -0.08995   -0.14520
 20 Pd   -0.02173    0.00282   -0.13100
 21 Au    0.15593    0.02399   -0.26996
 22 Pd    0.05348    0.02639   -0.14361
 23 Pd   -0.04488   -0.04525   -0.07770
 24 Pd   -0.01039   -0.00697    0.25306
 25 Pd   -0.03836    0.01792    0.12330
 26 Pd   -0.04872    0.00947    0.11899
 27 Pd    0.02304    0.04196    0.07616
 28 Pd   -0.04065    0.03108   -0.10910
 29 Pd    0.03833    0.05027   -0.02719
 30 Pd    0.02717    0.03532   -0.10585
 31 Au   -0.02594    0.01729    0.13229
 32 Pd    0.03387    0.02121    0.06151
 33 Pd    0.01480   -0.06719    0.07019
 34 Pd   -0.02323   -0.01918    0.02735
 35 Pd    0.02165   -0.04449   -0.01130
 36 Pd    0.00753    0.02747   -0.00998
 37 Au   -0.03843   -0.01865   -0.01892
 38 Pd   -0.00816    0.05763   -0.12170
 39 Pd   -0.00237    0.01562   -0.00991
 40 Pd   -0.00528   -0.11270    0.06706
 41 Pd    0.05506   -0.00743    0.01686
 42 Pd   -0.02068   -0.04069    0.08710
 43 Pd   -0.04571    0.04807    0.06701
 44 Pd   -0.00904   -0.05973   -0.08657
 45 Pd    0.08524   -0.01062   -0.05057
 46 Au    0.01761   -0.00866    0.13394
 47 Pd   -0.01161   -0.01544   -0.03951
 48 Au   -0.02134    0.02763   -0.19128
 49 Pd    0.03338   -0.02092    0.04356
 50 Pd    0.05325   -0.00712   -0.02008
 51 Pd    0.01203    0.02556    0.01577
 52 Pd   -0.03665    0.03681   -0.03959
 53 Au   -0.00527    0.01421   -0.02469
 54 Pd    0.02878    0.03317   -0.03764
 55 Au   -0.11985   -0.04857   -0.21677
 56 Pd    0.10540    0.01723    0.15964
 57 Pd    0.03526    0.01463    0.08059
 58 Pd   -0.07180    0.00421    0.07252
 59 Pd   -0.04004    0.08504    0.15734
 60 Au    0.03887    0.00767    0.10544
 61 Pd    0.03372    0.00967   -0.03578
 62 Au   -0.03031    0.01602    0.10007
 63 Au   -0.02145    0.00620    0.12438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683255    0.011203    9.999485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096959    2.473231   10.014420    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544079    0.006346    9.934947    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968038    2.473780    9.941223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367649    3.253517   12.343309    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969591    0.818925   12.351374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544720    3.260851   12.332879    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133650    0.829527   12.337715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546458    1.637104   14.621431    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951322    4.084951   14.610624    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374946    1.636717   14.626894    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800270    4.071486   14.643721    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219895    4.899074   16.936065    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788358    2.454714   16.935557    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364620    4.891816   17.010354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948047    2.440540   16.922974    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543003    4.925218    9.997699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.935392    7.371287   10.013172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353865    4.912425    9.990854    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.771935    7.381286    9.909634    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227165    8.224420   12.348841    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.766798    5.725725   12.341155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368315    8.201826   12.325366    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949435    5.729759   12.317253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352414    6.561462   14.630975    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807612    9.021636   14.604610    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222570    6.560178   14.651674    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636467    9.020336   14.633833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349071    0.017087   16.927898    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628771    7.393140   16.942013    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565179    0.015443   16.928040    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815796    7.373429   17.014058    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.406195   -0.011745   10.016779    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803334    2.436340   10.012222    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851451   -0.007774   10.003240    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293399    2.448993    9.994377    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714717    3.260295   12.322760    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.279993    0.818707   12.314815    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206617    3.249732   12.323915    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778251    0.819047   12.324314    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201957    1.648562   14.632106    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626310    4.075710   14.632692    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711301    1.653863   14.631846    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130520    4.077186   14.633300    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546482    4.894285   16.934515    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.147040    2.454485   16.936235    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693238    4.894547   17.010618    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276617    2.465446   16.940697    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224877    4.879319    9.887218    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.667773    7.383455    9.990699    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723574    4.901495    9.979448    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123346    7.388499   10.000747    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535474    8.195159   12.319359    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.147549    5.734802   12.313258    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058296    8.229484   12.319890    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.643301    5.737101   12.320182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050014    6.575143   14.642848    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458356    9.021008   14.603168    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555135    6.551763   14.624629    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953081    8.996284   14.619389    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.717051    0.022077   17.011850    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954227    7.360403   16.949200    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.850540    0.020227   17.010898    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120587    7.373076   17.012992    ( 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 16:55:50  -187.650764  -2.34
iter:   2 16:59:04  -190.656770  -2.18  -2.24
iter:   3 17:02:17  -187.283261  -2.56  -2.03
iter:   4 17:05:00  -186.112736  -3.36  -2.32
iter:   5 17:07:37  -186.031146  -4.05  -2.86
iter:   6 17:10:14  -186.011902c -4.17  -3.05
iter:   7 17:12:53  -186.010651c -4.74  -3.12
iter:   8 17:15:32  -186.002832c -4.68  -3.23
iter:   9 17:18:09  -186.003313c -4.96  -3.37
iter:  10 17:20:47  -186.001255c -5.39  -3.40
iter:  11 17:23:24  -186.000504c -5.71  -3.52
iter:  12 17:26:03  -186.000182c -6.05  -3.58
iter:  13 17:28:41  -186.000133c -5.52  -3.67
iter:  14 17:31:19  -186.000246c -6.03  -3.80
iter:  15 17:33:58  -186.000185c -6.27  -3.87
iter:  16 17:36:35  -186.000177c -6.43  -3.84
iter:  17 17:39:13  -185.999937c -6.42  -3.92
iter:  18 17:41:53  -185.999914c -6.49  -4.06c
iter:  19 17:44:30  -185.999835c -6.65  -4.19c
iter:  20 17:47:09  -185.999802c -6.62  -4.35c
iter:  21 17:49:47  -185.999788c -7.14  -4.47c
iter:  22 17:52:26  -185.999798c -7.48c -4.45c

Converged after 22 iterations.

Dipole moment: (-33.126278, -4.644845, -0.008363) |e|*Ang

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

Kinetic:       -336.879027
Potential:      +63.039627
External:        +0.000000
XC:             +93.848388
Entropy (-ST):   -3.483091
Local:           -4.267240
--------------------------
Free energy:   -187.741344
Extrapolated:  -185.999798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44545    1.43040
  0   476     -0.43482    1.38615
  0   477     -0.41256    1.28760
  0   478     -0.39788    1.21895

  1   475     -0.35900    1.02817
  1   476     -0.35340    1.00016
  1   477     -0.34576    0.96197
  1   478     -0.32433    0.85582


Fermi level: -0.35337

No gap

Forces in eV/Ang:
  0 Pd    0.01318   -0.00939   -0.00379
  1 Pd    0.02241   -0.00001    0.01941
  2 Au    0.00060   -0.00206   -0.07930
  3 Au   -0.00228   -0.01153   -0.08946
  4 Pd    0.00089    0.01682   -0.04690
  5 Pd   -0.03424    0.00983   -0.12129
  6 Pd    0.02146   -0.00833   -0.06683
  7 Pd    0.01711   -0.02481   -0.06231
  8 Pd   -0.01394    0.00510   -0.05254
  9 Pd    0.03806    0.03954    0.00514
 10 Pd    0.01805   -0.00020   -0.01573
 11 Pd   -0.04345    0.06287   -0.01994
 12 Pd   -0.01188    0.00186   -0.00539
 13 Pd   -0.03458   -0.01820    0.01900
 14 Au   -0.00954   -0.00213    0.10262
 15 Pd    0.00268    0.01208   -0.03025
 16 Pd   -0.00206   -0.01185   -0.03655
 17 Pd   -0.01825    0.01313    0.01702
 18 Pd    0.02739   -0.00638    0.00543
 19 Au    0.03168   -0.00832   -0.09605
 20 Pd   -0.02607   -0.02189   -0.12226
 21 Au    0.04161    0.01186   -0.07274
 22 Pd    0.05359   -0.03876   -0.03867
 23 Pd    0.05612   -0.00762    0.02548
 24 Pd    0.05723   -0.02972    0.05021
 25 Pd   -0.06567   -0.02429    0.08397
 26 Pd   -0.03961   -0.00779   -0.02401
 27 Pd    0.00301   -0.02253   -0.05400
 28 Pd    0.03412    0.00064   -0.01981
 29 Pd    0.02319   -0.00096    0.02184
 30 Pd   -0.03442   -0.00941   -0.01641
 31 Au   -0.01810    0.00822    0.10378
 32 Pd   -0.02173    0.03134    0.00089
 33 Pd    0.00145   -0.00286    0.02556
 34 Pd    0.00384   -0.00181   -0.02113
 35 Pd   -0.00282   -0.00323   -0.02585
 36 Pd   -0.01003    0.03827    0.02511
 37 Au    0.00246    0.00918    0.05561
 38 Pd   -0.01525    0.08069   -0.05538
 39 Pd    0.02800    0.02457    0.04179
 40 Pd    0.01106   -0.06386    0.01092
 41 Pd    0.03721    0.05072   -0.04083
 42 Pd   -0.01179   -0.06291    0.03367
 43 Pd   -0.03998    0.04685    0.00056
 44 Pd   -0.00531   -0.00683   -0.03811
 45 Pd    0.02273   -0.00604   -0.00745
 46 Au    0.00568    0.00619    0.08872
 47 Pd    0.00531   -0.02594    0.00004
 48 Au   -0.00696    0.01412   -0.14368
 49 Pd   -0.02364   -0.01277    0.01223
 50 Pd    0.01102    0.01130   -0.02229
 51 Pd   -0.00596   -0.01023   -0.02331
 52 Pd    0.00620    0.01542    0.04600
 53 Au   -0.08700   -0.00767    0.03600
 54 Pd   -0.02281   -0.06456    0.04104
 55 Au   -0.03154   -0.00367   -0.04772
 56 Pd    0.02614   -0.03851    0.02454
 57 Pd    0.05360   -0.01769    0.10707
 58 Pd   -0.05432    0.02184    0.04275
 59 Pd   -0.00256    0.05734    0.10735
 60 Au    0.00260   -0.00757    0.07691
 61 Pd    0.00462    0.02670    0.01327
 62 Au   -0.00732   -0.02558    0.07981
 63 Au    0.01393    0.01129    0.09158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681170    0.012435    9.999876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096834    2.475816   10.021491    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546117    0.009229    9.910981    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968430    2.472838    9.917103    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364036    3.249961   12.338908    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964987    0.822822   12.334822    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550877    3.254657   12.322147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140310    0.827572   12.328500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546446    1.636913   14.612159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957712    4.089097   14.609017    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377135    1.636688   14.625062    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792219    4.077410   14.647121    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217958    4.896345   16.931549    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780577    2.451465   16.934856    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.361452    4.887456   17.036742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946374    2.439083   16.911306    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543049    4.925477    9.991784    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.927357    7.373423   10.019480    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355442    4.912254    9.991295    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.773758    7.378313    9.879540    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224137    8.225387   12.330513    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.774315    5.727238   12.324760    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376845    8.198244   12.316101    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955177    5.726672   12.318592    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357465    6.557888   14.646178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798087    9.020011   14.617387    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.216100    6.560219   14.654162    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638004    9.019580   14.628293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.349315    0.020298   16.918666    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632830    7.397216   16.943325    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564101    0.017097   16.919434    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.814730    7.375363   17.041555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407645   -0.007881   10.020963    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804922    2.431154   10.019772    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849626   -0.009621   10.001388    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294901    2.446051    9.989489    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715018    3.264831   12.326896    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.278691    0.819418   12.322196    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203074    3.260205   12.312696    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780107    0.823176   12.331115    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201825    1.636776   14.635676    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632676    4.080513   14.627063    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710014    1.645181   14.639396    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124313    4.083376   14.635482    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546235    4.888822   16.924116    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.156365    2.452892   16.931742    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693522    4.892679   17.035510    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276177    2.462112   16.938221    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.224406    4.877897    9.845811    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.669579    7.382301    9.992750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.729555    4.901296    9.972952    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123135    7.389836    9.997891    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534682    8.199107   12.325219    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.137785    5.734237   12.317356    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056571    8.225731   12.325144    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.635994    5.735404   12.306591    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056965    6.572741   14.652733    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465835    9.020177   14.617820    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546695    6.554980   14.632161    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950739    9.005751   14.638554    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.720515    0.023942   17.034234    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955453    7.363213   16.949859    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846723    0.019462   17.033422    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121907    7.375066   17.038297    ( 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 17:55:36  -186.785586  -2.44
iter:   2 17:57:46  -187.500100  -2.60  -2.37
iter:   3 17:59:56  -186.799783  -2.90  -2.28
iter:   4 18:02:25  -186.069867  -3.72  -2.40
iter:   5 18:05:32  -186.050551  -4.33  -3.02
iter:   6 18:08:40  -186.044031c -4.47  -3.12
iter:   7 18:11:48  -186.042417c -4.72  -3.21
iter:   8 18:14:56  -186.037896c -4.93  -3.33
iter:   9 18:18:03  -186.037688c -5.52  -3.47
iter:  10 18:21:12  -186.037794c -5.60  -3.53
iter:  11 18:24:22  -186.040481c -5.42  -3.58
iter:  12 18:27:31  -186.036905c -5.62  -3.47
iter:  13 18:30:07  -186.036981c -6.16  -3.75
iter:  14 18:32:44  -186.036662c -6.34  -3.87
iter:  15 18:35:18  -186.036771c -6.39  -3.93
iter:  16 18:37:56  -186.036745c -6.58  -4.04c
iter:  17 18:40:33  -186.036726c -6.56  -4.08c
iter:  18 18:43:10  -186.036623c -6.89  -4.09c
iter:  19 18:45:45  -186.036638c -7.04  -4.17c
iter:  20 18:48:17  -186.036505c -7.15  -4.32c
iter:  21 18:50:54  -186.036530c -7.04  -4.37c
iter:  22 18:53:28  -186.036517c -7.48c -4.47c

Converged after 22 iterations.

Dipole moment: (-34.989180, -5.139909, -0.010471) |e|*Ang

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

Kinetic:       -342.471446
Potential:      +67.653714
External:        +0.000000
XC:             +94.802722
Entropy (-ST):   -3.476266
Local:           -4.283375
--------------------------
Free energy:   -187.774650
Extrapolated:  -186.036517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45243    1.43970
  0   476     -0.44030    1.38953
  0   477     -0.41350    1.27032
  0   478     -0.40397    1.22561

  1   475     -0.36196    1.01951
  1   476     -0.35858    1.00264
  1   477     -0.34957    0.95757
  1   478     -0.32847    0.85313


Fermi level: -0.35806

No gap

Forces in eV/Ang:
  0 Pd    0.02750   -0.02037   -0.00267
  1 Pd    0.02056   -0.01222   -0.02350
  2 Au   -0.02009   -0.02772   -0.05567
  3 Au    0.00660    0.01201   -0.05608
  4 Pd    0.02181    0.04051   -0.04433
  5 Pd    0.00664   -0.03558   -0.07727
  6 Pd   -0.00932    0.07175   -0.02289
  7 Pd   -0.04300   -0.04135   -0.01125
  8 Pd   -0.01509    0.01153   -0.07272
  9 Pd   -0.00537    0.03390   -0.00075
 10 Pd   -0.00817   -0.00790   -0.06260
 11 Pd    0.01346    0.02396   -0.04975
 12 Pd   -0.00110    0.00811    0.00510
 13 Pd    0.00608   -0.00314    0.02150
 14 Au    0.00334    0.02551    0.04765
 15 Pd    0.01276    0.01711   -0.00731
 16 Pd    0.00137   -0.00708    0.00360
 17 Pd    0.02680   -0.00213    0.00595
 18 Pd    0.01558   -0.01308   -0.02389
 19 Au    0.01127    0.01666   -0.05316
 20 Pd   -0.02796   -0.00777   -0.04350
 21 Au   -0.00928    0.01737   -0.00444
 22 Pd    0.00887   -0.02708    0.04715
 23 Pd   -0.00286    0.02786    0.05600
 24 Pd    0.03398    0.00076   -0.01894
 25 Pd   -0.01957   -0.04497    0.00260
 26 Pd   -0.00714    0.02549   -0.04512
 27 Pd   -0.02892   -0.03077   -0.08941
 28 Pd    0.02400   -0.02254    0.02092
 29 Pd   -0.00207   -0.01922    0.01436
 30 Pd   -0.01860   -0.02939    0.00360
 31 Au    0.00696   -0.02182    0.04674
 32 Pd   -0.02754    0.00391   -0.00496
 33 Pd   -0.00284    0.02587   -0.01620
 34 Pd    0.01574    0.01231    0.01199
 35 Pd   -0.00492    0.01432    0.00493
 36 Pd   -0.01827   -0.02023    0.01347
 37 Au    0.03678    0.01876    0.01516
 38 Pd    0.00823    0.03466   -0.00033
 39 Pd    0.01195   -0.01988    0.04318
 40 Pd    0.00055    0.06147    0.01940
 41 Pd   -0.01900    0.02137    0.00045
 42 Pd    0.01654   -0.01689    0.00422
 43 Pd   -0.00367   -0.01240   -0.00897
 44 Pd   -0.00396    0.03329    0.00480
 45 Pd   -0.02589    0.00196    0.00221
 46 Au   -0.00658    0.00464    0.01920
 47 Pd   -0.00031   -0.00585    0.00170
 48 Au    0.01392    0.00326   -0.07494
 49 Pd   -0.02476    0.00106   -0.03504
 50 Pd   -0.02199    0.01144   -0.01770
 51 Pd   -0.01824   -0.01746    0.01186
 52 Pd    0.01686   -0.01657    0.07188
 53 Au    0.02261    0.00061   -0.00600
 54 Pd   -0.00587   -0.02834    0.04890
 55 Au   -0.01340    0.01460    0.01306
 56 Pd   -0.04576   -0.02328    0.02607
 57 Pd    0.01115   -0.03503    0.07034
 58 Pd    0.01615    0.02872    0.01130
 59 Pd    0.03644   -0.02588    0.03902
 60 Au   -0.02399   -0.00490    0.06378
 61 Pd   -0.00234    0.00511    0.05351
 62 Au    0.02115   -0.00738    0.06874
 63 Au    0.00700   -0.01894    0.05332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682347    0.011361   10.000456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098511    2.475952   10.022902    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545263    0.008459    9.890014    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969419    2.473705    9.896713    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363516    3.251104   12.331548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964081    0.821106   12.317492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553648    3.259747   12.313720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138922    0.821849   12.322552    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545567    1.637761   14.598647    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960113    4.094491   14.608059    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376438    1.635676   14.616590    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789930    4.081516   14.645802    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216688    4.895222   16.928759    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777308    2.449727   16.935774    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360360    4.887912   17.056852    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946656    2.439508   16.902548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543321    4.925507    9.990173    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.925776    7.374015   10.024535    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357717    4.911175    9.988424    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.775228    7.377611    9.855742    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219080    8.225767   12.316183    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778588    5.730529   12.312550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381910    8.194369   12.316246    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955079    5.728268   12.324813    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362730    6.556963   14.654989    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791693    9.014034   14.624117    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212010    6.564303   14.652385    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635136    9.016471   14.616036    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350744    0.019536   16.915035    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634683    7.397837   16.944747    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.562712    0.014943   16.913659    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815326    7.373412   17.062406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.406089   -0.005935   10.023782    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805658    2.430665   10.022153    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850202   -0.009242   10.003329    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295588    2.445669    9.988156    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713158    3.263618   12.330016    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282303    0.821765   12.326075    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202626    3.269031   12.306094    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781719    0.822098   12.339302    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201295    1.639025   14.641269    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633243    4.084171   14.625776    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711676    1.639502   14.644636    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120933    4.084262   14.636691    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545579    4.889508   16.918674    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.158799    2.452287   16.928816    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692860    4.891846   17.051604    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275457    2.460094   16.936301    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.225971    4.877482    9.813422    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.668687    7.381899    9.989333    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.730475    4.902214    9.967209    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120905    7.389028    9.999106    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535677    8.199136   12.336183    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.138622    5.734556   12.317023    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056169    8.222717   12.332759    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.628922    5.735727   12.298455    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055468    6.569905   14.664082    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470277    9.015737   14.633465    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544891    6.560100   14.637762    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953868    9.006907   14.653808    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.719762    0.024773   17.055079    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956269    7.364688   16.956582    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.847214    0.019279   17.054832    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122718    7.373230   17.059136    ( 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 18:57:12  -186.381048  -2.67
iter:   2 18:59:46  -186.758806  -2.99  -2.52
iter:   3 19:02:20  -186.384322c -3.24  -2.43
iter:   4 19:04:54  -186.067832  -4.07  -2.56
iter:   5 19:07:28  -186.062006c -4.65  -3.15
iter:   6 19:10:03  -186.056982c -4.78  -3.24
iter:   7 19:12:37  -186.054857c -4.90  -3.37
iter:   8 19:15:12  -186.054317c -5.52  -3.52
iter:   9 19:17:46  -186.054689c -5.64  -3.57
iter:  10 19:20:21  -186.057487c -5.47  -3.61
iter:  11 19:22:58  -186.053942c -5.48  -3.44
iter:  12 19:25:34  -186.053499c -6.19  -3.91
iter:  13 19:28:08  -186.053539c -6.60  -3.97
iter:  14 19:30:42  -186.053443c -6.66  -4.01c
iter:  15 19:33:17  -186.053348c -6.54  -4.09c
iter:  16 19:35:49  -186.053435c -6.69  -4.18c
iter:  17 19:38:24  -186.053267c -6.88  -4.03c
iter:  18 19:41:00  -186.053205c -7.21  -4.32c
iter:  19 19:43:35  -186.053240c -7.28  -4.39c
iter:  20 19:46:09  -186.053224c -7.21  -4.48c
iter:  21 19:48:43  -186.053230c -7.53c -4.59c

Converged after 21 iterations.

Dipole moment: (-35.428704, -5.385517, -0.010059) |e|*Ang

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

Kinetic:       -346.883657
Potential:      +71.270862
External:        +0.000000
XC:             +95.592662
Entropy (-ST):   -3.468504
Local:           -4.298846
--------------------------
Free energy:   -187.787482
Extrapolated:  -186.053230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45788    1.44743
  0   476     -0.44431    1.39155
  0   477     -0.41574    1.26432
  0   478     -0.40666    1.22164

  1   475     -0.36496    1.01686
  1   476     -0.36162    1.00014
  1   477     -0.35260    0.95510
  1   478     -0.33181    0.85220


Fermi level: -0.36159

No gap

Forces in eV/Ang:
  0 Pd    0.02350   -0.02530   -0.00436
  1 Pd    0.01341   -0.01402   -0.03610
  2 Au   -0.02176   -0.01804   -0.02685
  3 Au   -0.00217    0.01110   -0.01569
  4 Pd    0.01729    0.04394   -0.03205
  5 Pd   -0.00351   -0.01867   -0.04550
  6 Pd   -0.01869    0.04482   -0.00286
  7 Pd   -0.02786   -0.01871    0.00584
  8 Pd   -0.00537    0.00071   -0.05361
  9 Pd   -0.01407    0.01569    0.00121
 10 Pd   -0.02700   -0.01103   -0.04998
 11 Pd    0.01409    0.01367   -0.05239
 12 Pd    0.00343    0.01374    0.00913
 13 Pd    0.01459    0.01011    0.00576
 14 Au    0.01020    0.01827   -0.01333
 15 Pd    0.01330    0.01208   -0.01658
 16 Pd    0.01103   -0.00124    0.00781
 17 Pd    0.04015   -0.00900    0.01247
 18 Pd    0.00438    0.00090   -0.02632
 19 Au   -0.00683    0.01311   -0.01220
 20 Pd   -0.01726    0.00264   -0.01431
 21 Au   -0.05455    0.00804    0.02193
 22 Pd   -0.03138   -0.01510    0.05892
 23 Pd    0.01873    0.03876    0.03364
 24 Pd    0.01506   -0.00478   -0.03953
 25 Pd    0.01428   -0.02154   -0.02305
 26 Pd    0.00449    0.01941   -0.04171
 27 Pd   -0.03401   -0.00312   -0.04841
 28 Pd    0.00756   -0.02768    0.01489
 29 Pd   -0.02181   -0.02269    0.00401
 30 Pd   -0.00901   -0.02451   -0.01530
 31 Au    0.01233   -0.01815   -0.00090
 32 Pd   -0.01147   -0.01612   -0.00960
 33 Pd    0.00046    0.02799   -0.03091
 34 Pd    0.01227    0.00726    0.04605
 35 Pd   -0.00346    0.02301    0.01502
 36 Pd    0.00304   -0.00663   -0.00636
 37 Au    0.00117   -0.00665    0.02275
 38 Pd    0.01024   -0.01620    0.02010
 39 Pd    0.02625   -0.02905    0.01593
 40 Pd    0.00530    0.05777    0.00319
 41 Pd   -0.02599    0.01187    0.01211
 42 Pd    0.01698   -0.00020   -0.00662
 43 Pd    0.01121   -0.01676   -0.02081
 44 Pd   -0.00166    0.03814    0.02841
 45 Pd   -0.03962    0.00016   -0.00129
 46 Au   -0.00847   -0.00543   -0.02304
 47 Pd    0.00326    0.01198    0.01321
 48 Au    0.01438    0.00117   -0.01586
 49 Pd   -0.01941    0.00764   -0.04611
 50 Pd   -0.03181    0.00218    0.00763
 51 Pd   -0.00897   -0.00255    0.03503
 52 Pd    0.02805    0.00326    0.04682
 53 Au   -0.01600   -0.00060    0.01432
 54 Pd    0.00867   -0.02918    0.02030
 55 Au    0.05393    0.01995    0.03602
 56 Pd   -0.04301   -0.02717   -0.01611
 57 Pd   -0.00563   -0.01613    0.04033
 58 Pd    0.02773    0.00703    0.01266
 59 Pd    0.02942   -0.02094   -0.00584
 60 Au   -0.01016   -0.01140    0.03035
 61 Pd   -0.00063   -0.00632    0.06678
 62 Au    0.01694   -0.00269    0.03121
 63 Au    0.00613   -0.01858    0.02017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685231    0.008073   10.000562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100898    2.474320   10.019713    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542732    0.006981    9.877193    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969130    2.474681    9.885841    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364414    3.256031   12.323967    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962544    0.819387   12.303225    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553334    3.265926   12.308632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136079    0.817484   12.319593    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545094    1.637725   14.586682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960096    4.098458   14.608324    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372497    1.633936   14.607648    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789698    4.085008   14.640719    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216229    4.896279   16.928126    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777183    2.450354   16.936144    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.361325    4.890017   17.063789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948236    2.440838   16.895356    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544885    4.925613    9.990398    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.929491    7.373203   10.029084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359553    4.911507    9.984365    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.775120    7.377551    9.843785    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214496    8.226020   12.306472    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.775464    5.733207   12.306479    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380465    8.191216   12.321676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957285    5.733327   12.330248    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366774    6.555653   14.657019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790519    9.009276   14.625855    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210206    6.568361   14.647876    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629924    9.015605   14.606441    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351876    0.015930   16.914021    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633078    7.395665   16.945457    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561165    0.011354   16.907858    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.816571    7.370633   17.071556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.404337   -0.006936   10.024342    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806191    2.433294   10.019951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851761   -0.008431   10.010656    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295642    2.447982    9.989477    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713013    3.263122   12.330080    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282955    0.821313   12.330504    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203696    3.271199   12.304296    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786090    0.818164   12.344155    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201901    1.645314   14.644711    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631051    4.087258   14.627077    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714079    1.636500   14.647110    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120328    4.083440   14.635352    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544923    4.894014   16.919215    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.155593    2.451905   16.926847    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691858    4.890803   17.056132    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275547    2.460650   16.936887    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.227998    4.878235    9.797234    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.665998    7.382338    9.982739    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.727262    4.902808    9.966054    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119122    7.388732   10.004468    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539306    8.200329   12.345726    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.135873    5.734765   12.318736    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057572    8.217708   12.337569    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631860    5.737715   12.296796    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051050    6.565194   14.668307    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471912    9.012201   14.646213    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546498    6.562904   14.642865    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958239    9.006289   14.661295    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.718752    0.023442   17.067928    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957074    7.364667   16.967433    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.849200    0.018874   17.067906    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.123545    7.370255   17.070993    ( 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 19:52:30  -186.215576  -2.91
iter:   2 19:55:03  -186.149194  -3.34  -2.70
iter:   3 19:57:36  -186.133677c -3.97  -2.92
iter:   4 20:00:09  -186.073673c -4.42  -2.86
iter:   5 20:02:39  -186.066367c -4.96  -3.19
iter:   6 20:05:12  -186.064072c -5.02  -3.38
iter:   7 20:07:44  -186.063044c -5.22  -3.51
iter:   8 20:09:52  -186.062816c -5.70  -3.63
iter:   9 20:12:01  -186.062791c -5.97  -3.71
iter:  10 20:14:10  -186.064675c -5.70  -3.75
iter:  11 20:16:19  -186.062584c -5.87  -3.57
iter:  12 20:18:28  -186.062388c -6.36  -3.95
iter:  13 20:21:01  -186.062389c -6.72  -4.03c
iter:  14 20:24:02  -186.062363c -6.87  -4.08c
iter:  15 20:27:05  -186.062313c -6.71  -4.15c
iter:  16 20:30:06  -186.062363c -6.72  -4.23c
iter:  17 20:33:15  -186.062254c -6.98  -4.11c
iter:  18 20:36:24  -186.062191c -7.30  -4.40c
iter:  19 20:39:34  -186.062192c -7.60c -4.50c

Converged after 19 iterations.

Dipole moment: (-34.756978, -4.979101, -0.010976) |e|*Ang

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

Kinetic:       -349.855017
Potential:      +73.776237
External:        +0.000000
XC:             +96.048034
Entropy (-ST):   -3.463161
Local:           -4.299865
--------------------------
Free energy:   -187.793772
Extrapolated:  -186.062192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46028    1.45003
  0   476     -0.44656    1.39366
  0   477     -0.41741    1.26395
  0   478     -0.40641    1.21208

  1   475     -0.36677    1.01715
  1   476     -0.36293    0.99797
  1   477     -0.35414    0.95404
  1   478     -0.33346    0.85174


Fermi level: -0.36334

No gap

Forces in eV/Ang:
  0 Pd   -0.00457   -0.00970    0.00668
  1 Pd   -0.00092   -0.00585   -0.02564
  2 Au   -0.00884   -0.00285   -0.00403
  3 Au    0.00040    0.00126    0.01192
  4 Pd    0.00053    0.00026   -0.01153
  5 Pd    0.00414    0.00289   -0.02068
  6 Pd   -0.00500    0.01119    0.00281
  7 Pd   -0.01110    0.00686   -0.00118
  8 Pd    0.00059    0.00413   -0.01361
  9 Pd   -0.01122   -0.00972   -0.00177
 10 Pd   -0.01251   -0.00680   -0.02808
 11 Pd   -0.00031   -0.00732   -0.03020
 12 Pd    0.00043    0.00766    0.00635
 13 Pd    0.00219    0.00530   -0.01649
 14 Au    0.00630   -0.00721   -0.04209
 15 Pd   -0.00159   -0.00438   -0.02104
 16 Pd    0.00013    0.01476    0.01768
 17 Pd    0.01600   -0.00168    0.00487
 18 Pd   -0.00343    0.00532   -0.02576
 19 Au   -0.01098    0.00296    0.01292
 20 Pd    0.00068   -0.00040   -0.01231
 21 Au    0.00501   -0.00650    0.01342
 22 Pd   -0.02509    0.01320    0.03179
 23 Pd   -0.01897    0.01354    0.00790
 24 Pd   -0.00280   -0.00213   -0.00240
 25 Pd    0.01639    0.00656   -0.01486
 26 Pd    0.00609    0.00205   -0.02987
 27 Pd   -0.00152    0.01121   -0.01294
 28 Pd   -0.01139   -0.00952    0.00110
 29 Pd   -0.01481   -0.00962   -0.00645
 30 Pd    0.00354    0.00480   -0.02004
 31 Au    0.00833   -0.00214   -0.02726
 32 Pd    0.01053   -0.01440   -0.00576
 33 Pd    0.00220    0.00633   -0.02007
 34 Pd    0.00523   -0.00142    0.03919
 35 Pd    0.00080    0.00148    0.02182
 36 Pd    0.00745   -0.01675   -0.00692
 37 Au    0.00812    0.00512    0.01460
 38 Pd    0.00535   -0.01349    0.01631
 39 Pd   -0.00873   -0.01178    0.00389
 40 Pd   -0.00790    0.01371    0.00910
 41 Pd   -0.01350   -0.00342    0.00296
 42 Pd    0.00844    0.00767   -0.00270
 43 Pd    0.01821   -0.01559   -0.00631
 44 Pd   -0.00068    0.00204    0.02953
 45 Pd   -0.00755   -0.00586   -0.00748
 46 Au    0.00060   -0.00509   -0.03355
 47 Pd    0.00077    0.00755    0.01560
 48 Au    0.00396    0.00320    0.03243
 49 Pd   -0.00608    0.00809   -0.02923
 50 Pd   -0.00811   -0.00277    0.01104
 51 Pd    0.01219    0.00632    0.03431
 52 Pd    0.00050   -0.00885    0.02882
 53 Au    0.02969    0.00327    0.01831
 54 Pd    0.01078    0.01412    0.00607
 55 Au   -0.00471    0.00678    0.02235
 56 Pd   -0.01002    0.00027   -0.00532
 57 Pd   -0.01391    0.00399    0.01342
 58 Pd    0.00958   -0.00414    0.01883
 59 Pd    0.00575   -0.00210    0.01671
 60 Au    0.00899   -0.00705   -0.00562
 61 Pd    0.00657   -0.00650    0.03733
 62 Au    0.00089    0.00893   -0.01159
 63 Au   -0.01039   -0.00717   -0.00992

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.598    56.598   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    290.232   290.232   1.2% |
Hamiltonian:                                31.210     0.148   0.0% |
 Atomic:                                     5.264     3.271   0.0% |
  XC Correction:                             1.993     1.993   0.0% |
 Calculate atomic Hamiltonians:             19.533    19.533   0.1% |
 Communicate:                                0.106     0.106   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.100     0.100   0.0% |
 XC 3D grid:                                 6.058     6.058   0.0% |
LCAO initialization:                       252.799     0.372   0.0% |
 LCAO eigensolver:                           8.612     0.002   0.0% |
  Calculate projections:                     0.097     0.097   0.0% |
  DenseAtomicCorrection:                     0.101     0.101   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.898     0.898   0.0% |
  Potential matrix:                          7.428     7.428   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             241.792   241.792   1.0% |
 Set positions (LCAO WFS):                   2.023     0.450   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.158     1.158   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                1.153     1.153   0.0% |
Redistribute:                                0.082     0.082   0.0% |
SCF-cycle:                               23554.312   711.806   2.9% ||
 Davidson:                               20452.712  3899.182  16.1% |-----|
  Apply H:                                1816.856  1784.069   7.3% |--|
   HMM T:                                   32.787    32.787   0.1% |
  Subspace diag:                          3289.337     0.048   0.0% |
   calc_h_matrix:                         2341.988   605.057   2.5% ||
    Apply H:                              1736.930  1702.957   7.0% |--|
     HMM T:                                 33.973    33.973   0.1% |
   diagonalize:                             80.628    80.628   0.3% |
   rotate_psi:                             866.673   866.673   3.6% ||
  calc. matrices:                         7339.510  3815.696  15.7% |-----|
   Apply H:                               3523.814  3456.545  14.2% |-----|
    HMM T:                                  67.269    67.269   0.3% |
  diagonalize:                            2590.967  2590.967  10.7% |---|
  rotate_psi:                             1516.860  1516.860   6.2% |-|
 Density:                                 1575.319     0.011   0.0% |
  Atomic density matrices:                   3.840     3.840   0.0% |
  Mix:                                     647.972   647.972   2.7% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          923.314   923.304   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              740.746     3.587   0.0% |
  Atomic:                                   89.234    40.799   0.2% |
   XC Correction:                           48.434    48.434   0.2% |
  Calculate atomic Hamiltonians:           495.790   495.790   2.0% ||
  Communicate:                               1.592     1.592   0.0% |
  Poisson:                                   1.930     1.930   0.0% |
  XC 3D grid:                              148.612   148.612   0.6% |
 Orthonormalize:                            73.728     0.003   0.0% |
  calc_s_matrix:                            12.856    12.856   0.1% |
  inverse-cholesky:                          1.615     1.615   0.0% |
  projections:                              40.706    40.706   0.2% |
  rotate_psi_s:                             18.548    18.548   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      93.791    93.791   0.4% |
-------------------------------------------------------------------
Total:                                             24280.177 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:40:29 2023
