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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 16:58:40 2023
Arch:   x86_64
Pid:    96699
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: -13714996.335761

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.07 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  580 bands from LCAO basis set

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Au     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Au    PAu    PPd    Pd     Au            
       Pd     Au    PPd    APd    Pd     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Au    PAu    PPd    PAu    Pd                    
                                                            
            Pd     Au     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 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 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 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 Au    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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:05:59  -240.572375
iter:   2 17:08:32  -223.402105  -1.32  -1.20
iter:   3 17:11:05  -220.899576  -1.28  -1.27
iter:   4 17:13:39  -229.963037  -0.87  -1.31
iter:   5 17:16:11  -203.119762  -0.92  -1.39
iter:   6 17:18:42  -191.845505  -1.88  -1.75
iter:   7 17:21:13  -188.326478  -2.03  -1.81
iter:   8 17:23:45  -187.598812  -2.49  -1.85
iter:   9 17:26:19  -187.517414  -2.16  -1.93
iter:  10 17:28:49  -186.154132  -2.56  -2.02
iter:  11 17:31:21  -185.835861  -3.09  -2.14
iter:  12 17:33:52  -185.716359c -3.08  -2.20
iter:  13 17:36:23  -185.510691c -2.99  -2.27
iter:  14 17:38:55  -185.485269c -3.41  -2.40
iter:  15 17:41:28  -185.507791c -3.66  -2.47
iter:  16 17:43:59  -185.666443c -3.60  -2.52
iter:  17 17:46:29  -185.428544c -3.77  -2.44
iter:  18 17:48:58  -185.394271c -3.99  -2.67
iter:  19 17:51:28  -185.381849c -4.22  -2.81
iter:  20 17:54:02  -185.372658c -4.61  -2.91
iter:  21 17:56:36  -185.373646c -4.61  -3.01
iter:  22 17:59:07  -185.384503c -4.49  -3.05
iter:  23 18:01:37  -185.364342c -4.69  -3.00
iter:  24 18:04:08  -185.358218c -5.08  -3.21
iter:  25 18:06:40  -185.357330c -5.40  -3.35
iter:  26 18:09:10  -185.356400c -5.50  -3.38
iter:  27 18:11:39  -185.356701c -5.82  -3.43
iter:  28 18:14:08  -185.357028c -5.64  -3.44
iter:  29 18:16:36  -185.356460c -5.97  -3.41
iter:  30 18:19:06  -185.356218c -6.04  -3.48
iter:  31 18:21:36  -185.356143c -6.07  -3.54
iter:  32 18:24:08  -185.356419c -6.10  -3.59
iter:  33 18:26:36  -185.356508c -6.35  -3.64
iter:  34 18:29:10  -185.356521c -6.46  -3.73
iter:  35 18:31:42  -185.357008c -6.27  -3.70
iter:  36 18:34:13  -185.356317c -6.18  -3.75
iter:  37 18:36:43  -185.356163c -6.52  -3.98
iter:  38 18:39:13  -185.356097c -6.81  -4.11c
iter:  39 18:41:44  -185.356078c -7.22  -4.14c
iter:  40 18:44:08  -185.355938c -7.27  -4.22c
iter:  41 18:46:37  -185.356082c -7.18  -4.19c
iter:  42 18:49:09  -185.355867c -7.33  -4.24c
iter:  43 18:51:35  -185.355790c -7.53c -4.35c

Converged after 43 iterations.

Dipole moment: (-31.685311, -3.614220, -0.011720) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -317.773466
Potential:      +44.752723
External:        +0.000000
XC:             +93.882214
Entropy (-ST):   -3.556626
Local:           -4.438948
--------------------------
Free energy:   -187.134102
Extrapolated:  -185.355790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44981    1.43887
  0   478     -0.44132    1.40394
  0   479     -0.43147    1.36192
  0   480     -0.41704    1.29768

  1   477     -0.38886    1.16455
  1   478     -0.37818    1.11217
  1   479     -0.36604    1.05191
  1   480     -0.34477    0.94567


Fermi level: -0.35565

No gap

Forces in eV/Ang:
  0 Pd   -0.10537   -0.20825   -0.21769
  1 Au    0.01528    0.14149   -0.62776
  2 Pd    0.16430   -0.07071   -0.19517
  3 Pd    0.14281    0.01631    0.05680
  4 Pd    0.00008    0.12142   -0.08469
  5 Pd    0.11168    0.09800    0.04030
  6 Pd    0.11452    0.18824    0.07600
  7 Au    0.11581    0.02263    0.19942
  8 Pd    0.03652   -0.19980   -0.21651
  9 Au    0.01935    0.16300   -0.26957
 10 Pd    0.10554   -0.17587   -0.08313
 11 Pd    0.20774    0.01682   -0.09478
 12 Pd    0.02727   -0.15760   -0.08091
 13 Pd    0.14069   -0.00791   -0.08164
 14 Pd    0.14487   -0.07368    0.08232
 15 Au    0.19616   -0.13196    0.61215
 16 Pd    0.15913   -0.00555    0.05331
 17 Pd    0.14727   -0.00870    0.05966
 18 Pd   -0.01017   -0.00109    0.12256
 19 Pd   -0.08324   -0.06555   -0.02822
 20 Au    0.10463   -0.18862   -0.01921
 21 Pd   -0.05944   -0.14206    0.03105
 22 Pd   -0.18477   -0.32149    0.06242
 23 Pd    0.02493    0.07188   -0.09809
 24 Pd    0.06667   -0.03297   -0.37924
 25 Pd    0.08208   -0.01185   -0.08299
 26 Pd   -0.05959   -0.15991   -0.06793
 27 Pd    0.00460    0.15366    0.09436
 28 Pd    0.07459   -0.07838   -0.07899
 29 Pd    0.03733    0.05741    0.00606
 30 Pd    0.21598   -0.11773   -0.01902
 31 Au    0.31144   -0.18965    0.44453
 32 Pd   -0.13089    0.11436   -0.07540
 33 Pd   -0.00867    0.09301   -0.04685
 34 Pd    0.08475    0.03047   -0.18736
 35 Pd   -0.13806    0.11248   -0.09220
 36 Pd   -0.10590    0.34745    0.18290
 37 Au   -0.02368   -0.02376    0.00553
 38 Pd    0.00194    0.32274    0.08085
 39 Au   -0.23214    0.02386    0.01099
 40 Pd   -0.02746    0.11304    0.21770
 41 Pd   -0.11275   -0.11331   -0.06025
 42 Pd   -0.12412    0.18167   -0.05449
 43 Pd   -0.11781    0.01514   -0.21078
 44 Pd   -0.11573    0.14741    0.13034
 45 Au   -0.11353    0.16358    0.47303
 46 Pd   -0.06779    0.02082    0.03086
 47 Pd   -0.19121    0.12499   -0.06808
 48 Pd   -0.00479   -0.05142    0.09126
 49 Pd   -0.05253   -0.04153   -0.02961
 50 Pd   -0.13821   -0.00235    0.06268
 51 Au   -0.00745   -0.01655   -0.42145
 52 Pd    0.13152   -0.22814    0.16264
 53 Pd    0.04602   -0.12640    0.03631
 54 Pd   -0.03243    0.00047    0.06194
 55 Pd   -0.01035   -0.19582   -0.09344
 56 Au    0.01814   -0.01397    0.00631
 57 Pd    0.04886    0.06837    0.09445
 58 Pd   -0.02484    0.09106   -0.23347
 59 Pd   -0.15132   -0.03391   -0.19294
 60 Au   -0.10481    0.18457    0.46209
 61 Au   -0.31174   -0.16288    0.48332
 62 Pd   -0.22850    0.12690   -0.09408
 63 Pd   -0.03473    0.02617    0.02701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691735   -0.020825    9.978231    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122565    2.471521    9.937224    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556230   -0.007071    9.980483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972846    2.459003   10.005680    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377337    3.288638   12.308364    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969733    0.828924   12.320862    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551253    3.295320   12.324433    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132617    0.821387   12.336774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543453    1.618268   14.612014    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.960500    4.111920   14.606708    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387884    1.620661   14.625352    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816867    4.097302   14.624187    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217586    4.898984   16.942406    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810163    2.456581   16.942333    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.391816    4.907376   16.958730    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.978181    2.444176   17.011713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555714    4.914189   10.005331    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973292    7.371246   10.005966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376313    4.914635   10.012256    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787769    7.365561    9.997178    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.225321    8.172378   12.314912    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790149    5.719662   12.319938    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358852    8.159091   12.323075    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961058    5.741056   12.307024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383997    6.549695   14.595741    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804301    9.009179   14.625366    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208899    6.537001   14.626872    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634083    9.025730   14.643101    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384788   -0.007838   16.942599    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637356    7.377857   16.951103    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561398   -0.011773   16.948596    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.827238    7.353151   16.994951    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364240    0.011436    9.992460    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795227    2.466673    9.995315    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873218    0.003047    9.981264    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269702    2.468621    9.990780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691682    3.311241   12.335122    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.281140    0.816748   12.317385    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215052    3.308770   12.324918    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.772880    0.821510   12.317931    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212112    1.649552   14.655435    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622347    4.084289   14.627640    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689860    1.656415   14.628216    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109255    4.097134   14.612587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528228    4.929485   16.963532    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109684    2.473730   16.997801    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695493    4.916827   16.953584    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264386    2.469871   16.943690    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214379    4.909602   10.009126    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628370    7.367964    9.997039    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688451    4.914509   10.006268    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120292    7.370461    9.957855    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552952    8.168426   12.333097    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125638    5.721228   12.320463    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049144    8.191287   12.323027    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632588    5.714286   12.307489    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.054201    6.551595   14.634296    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476037    9.017201   14.643110    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537317    6.562098   14.610318    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.943433    9.006973   14.614371    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691791    0.018457   16.996707    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.927391    7.355828   16.998830    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841893    0.012690   16.941089    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117564    7.374733   16.953199    ( 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 18:55:23  -192.069590  -1.65
iter:   2 18:57:56  -199.594547  -1.64  -1.93
iter:   3 19:00:29  -189.608386  -2.04  -1.80
iter:   4 19:02:59  -186.809445  -2.66  -2.05
iter:   5 19:05:18  -185.810020  -3.14  -2.29
iter:   6 19:07:37  -185.687093  -3.50  -2.60
iter:   7 19:09:58  -185.644570c -3.78  -2.72
iter:   8 19:12:19  -185.620572c -3.83  -2.85
iter:   9 19:14:40  -185.610932c -4.03  -2.98
iter:  10 19:16:58  -185.610710c -4.72  -3.13
iter:  11 19:19:17  -185.609683c -5.05  -3.17
iter:  12 19:21:36  -185.605889c -5.21  -3.17
iter:  13 19:23:56  -185.603576c -4.91  -3.28
iter:  14 19:26:09  -185.604858c -5.12  -3.43
iter:  15 19:28:14  -185.603766c -5.66  -3.54
iter:  16 19:30:21  -185.603910c -5.66  -3.64
iter:  17 19:32:26  -185.604397c -5.68  -3.67
iter:  18 19:34:24  -185.602730c -5.79  -3.53
iter:  19 19:36:43  -185.602088c -6.21  -3.86
iter:  20 19:39:07  -185.602072c -6.43  -3.96
iter:  21 19:41:35  -185.601970c -6.49  -4.01c
iter:  22 19:44:01  -185.602116c -6.40  -4.08c
iter:  23 19:46:25  -185.601936c -6.75  -4.14c
iter:  24 19:48:50  -185.602095c -7.00  -4.07c
iter:  25 19:51:16  -185.602041c -7.29  -4.27c
iter:  26 19:53:39  -185.602158c -7.31  -4.32c
iter:  27 19:56:03  -185.602192c -7.41c -4.37c

Converged after 27 iterations.

Dipole moment: (-33.244065, -3.060571, -0.017541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.028116
Potential:      +51.922304
External:        +0.000000
XC:             +95.739539
Entropy (-ST):   -3.556593
Local:           -4.457622
--------------------------
Free energy:   -187.380488
Extrapolated:  -185.602192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45593    1.44342
  0   478     -0.44405    1.39446
  0   479     -0.43551    1.35784
  0   480     -0.41711    1.27510

  1   477     -0.39376    1.16413
  1   478     -0.38534    1.12290
  1   479     -0.37138    1.05367
  1   480     -0.34982    0.94598


Fermi level: -0.36063

No gap

Forces in eV/Ang:
  0 Pd    0.02598   -0.04965   -0.01276
  1 Au   -0.01946   -0.02086   -0.19335
  2 Pd    0.01772   -0.00148   -0.03147
  3 Pd    0.03968    0.01120    0.04447
  4 Pd    0.04121    0.04803   -0.02080
  5 Pd   -0.02871    0.02689   -0.04478
  6 Pd   -0.03715    0.01144   -0.12068
  7 Au   -0.03821    0.06407   -0.25908
  8 Pd    0.06426    0.08547    0.17861
  9 Au    0.02668   -0.08157    0.19274
 10 Pd   -0.02604    0.08002    0.07449
 11 Pd   -0.01706   -0.03414   -0.02157
 12 Pd    0.05007   -0.08102   -0.05009
 13 Pd    0.00807    0.01246   -0.04008
 14 Pd    0.03626   -0.03086   -0.07592
 15 Au    0.03311    0.01744    0.17387
 16 Pd    0.07250    0.01428    0.03631
 17 Pd    0.02662   -0.00483    0.00019
 18 Pd    0.01675    0.00756    0.04204
 19 Pd   -0.02214   -0.04030    0.01369
 20 Au    0.00210   -0.05619   -0.04270
 21 Pd   -0.00718   -0.03948   -0.04263
 22 Pd    0.03725   -0.03704   -0.02485
 23 Pd   -0.01741   -0.00113   -0.12125
 24 Pd    0.03697    0.05979    0.10058
 25 Pd   -0.08315   -0.08154    0.15931
 26 Pd    0.00391   -0.04003    0.00465
 27 Pd    0.01641   -0.02372   -0.00100
 28 Pd    0.05638   -0.04009   -0.01970
 29 Pd    0.06386   -0.01314   -0.02699
 30 Pd    0.03556    0.00220   -0.03152
 31 Au   -0.03441   -0.02794    0.15156
 32 Pd   -0.03268    0.02950   -0.04451
 33 Pd    0.02046    0.04014    0.00347
 34 Pd   -0.00508    0.00112   -0.02220
 35 Pd   -0.03883    0.03150    0.02559
 36 Pd    0.02718   -0.00392   -0.08897
 37 Au   -0.04106    0.06605   -0.09929
 38 Pd   -0.03338   -0.01732    0.01537
 39 Au    0.11126    0.00492   -0.08054
 40 Pd   -0.01712    0.02135   -0.03928
 41 Pd   -0.01924    0.01483    0.01810
 42 Pd   -0.02197    0.03155    0.11888
 43 Pd    0.00839   -0.05832    0.06504
 44 Pd   -0.04393   -0.01992   -0.04983
 45 Au    0.05022    0.06130    0.15656
 46 Pd   -0.06492    0.03006   -0.02458
 47 Pd   -0.06209    0.07139   -0.00555
 48 Pd   -0.04844    0.00337    0.02575
 49 Pd   -0.01130   -0.02875   -0.02514
 50 Pd   -0.03543    0.00940    0.03336
 51 Au    0.01311    0.02033   -0.15558
 52 Pd   -0.10656   -0.05239   -0.10164
 53 Pd    0.01232    0.05163   -0.12294
 54 Pd    0.06504   -0.06906   -0.03115
 55 Pd    0.01967    0.01276   -0.01183
 56 Au   -0.06289    0.01571   -0.01059
 57 Pd    0.02058   -0.00092   -0.00896
 58 Pd    0.01687    0.02602    0.00247
 59 Pd    0.03900   -0.01394    0.15203
 60 Au   -0.05358   -0.05048    0.12666
 61 Au    0.03447   -0.00036    0.13702
 62 Pd   -0.06901    0.03001   -0.05122
 63 Pd   -0.05893    0.00642   -0.00360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692731   -0.029766    9.973113    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.120724    2.471697    9.905552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560967   -0.008446    9.973730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979586    2.460493   10.011460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381791    3.295913   12.304662    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968550    0.833512   12.316717    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549207    3.299790   12.312701    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130479    0.828697   12.312211    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551022    1.624068   14.627591    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.963715    4.105908   14.622899    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386884    1.626284   14.631971    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818593    4.093903   14.620229    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223463    4.887524   16.935605    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813452    2.457792   16.936601    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398222    4.902776   16.951942    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.985128    2.443794   17.041013    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.566280    4.915637   10.010169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978698    7.370575   10.007012    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377948    4.915433   10.018903    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783947    7.360081    9.998172    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.227346    8.163066   12.309969    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788353    5.712956   12.315866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359702    8.149566   12.321463    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959605    5.742169   12.292240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389136    6.555588   14.600091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796729    9.000167   14.641150    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208298    6.529929   14.626208    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635935    9.025807   14.644614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392160   -0.013515   16.939113    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644896    7.377424   16.948292    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568951   -0.013558   16.944864    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.828872    7.346875   17.018961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358460    0.016588    9.986357    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797289    2.472607    9.994885    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874126    0.003692    9.975646    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263135    2.473956    9.991960    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692799    3.316786   12.328653    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.276297    0.823476   12.306753    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211479    3.312443   12.327967    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.780911    0.822452   12.309419    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209791    1.653801   14.654932    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618332    4.083945   14.628561    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685354    1.662944   14.640122    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108138    4.091093   14.615992    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521493    4.929865   16.960388    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.113159    2.483162   17.022841    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687314    4.920432   16.951459    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254394    2.479731   16.941921    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209063    4.909083   10.013476    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626247    7.364144    9.993815    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682249    4.915483   10.010948    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121580    7.372373    9.933808    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543700    8.158847   12.324911    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127760    5.724634   12.307806    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055613    8.183835   12.320726    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634535    5.712300   12.304605    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047718    6.553052   14.633260    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479100    9.018277   14.643765    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538713    6.566472   14.606574    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945047    9.004884   14.627481    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.684202    0.016174   17.018329    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.925760    7.352991   17.021935    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.830512    0.018111   16.933940    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110601    7.375877   16.953274    ( 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 19:59:35  -187.382114  -2.30
iter:   2 20:02:03  -187.573794  -2.32  -2.22
iter:   3 20:04:29  -187.659851c -2.68  -2.24
iter:   4 20:06:55  -185.724554  -3.33  -2.17
iter:   5 20:09:21  -185.680137  -4.16  -2.88
iter:   6 20:11:47  -185.665695c -4.26  -3.02
iter:   7 20:14:14  -185.660606c -4.83  -3.12
iter:   8 20:16:39  -185.654892c -4.57  -3.23
iter:   9 20:19:08  -185.654446c -5.12  -3.42
iter:  10 20:21:26  -185.654672c -5.38  -3.49
iter:  11 20:23:40  -185.655056c -5.68  -3.48
iter:  12 20:26:03  -185.653386c -5.86  -3.51
iter:  13 20:28:26  -185.653228c -5.61  -3.66
iter:  14 20:30:33  -185.653095c -5.93  -3.76
iter:  15 20:32:53  -185.653183c -6.42  -3.85
iter:  16 20:35:14  -185.653009c -6.39  -3.92
iter:  17 20:37:38  -185.653970c -6.11  -3.93
iter:  18 20:40:03  -185.652972c -6.24  -3.82
iter:  19 20:42:23  -185.652834c -6.86  -4.17c
iter:  20 20:44:47  -185.652768c -7.10  -4.29c
iter:  21 20:47:11  -185.652805c -7.18  -4.38c
iter:  22 20:49:31  -185.652730c -7.32  -4.47c
iter:  23 20:51:55  -185.652801c -7.40c -4.50c

Converged after 23 iterations.

Dipole moment: (-33.148212, -2.383072, -0.020857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -330.434846
Potential:      +54.660042
External:        +0.000000
XC:             +96.411583
Entropy (-ST):   -3.553607
Local:           -4.512776
--------------------------
Free energy:   -187.429605
Extrapolated:  -185.652801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46117    1.44529
  0   478     -0.45142    1.40537
  0   479     -0.43900    1.35222
  0   480     -0.41926    1.26294

  1   477     -0.39777    1.16041
  1   478     -0.39127    1.12857
  1   479     -0.37502    1.04800
  1   480     -0.35498    0.94792


Fermi level: -0.36541

No gap

Forces in eV/Ang:
  0 Pd    0.02304   -0.00424   -0.02166
  1 Au   -0.01489   -0.00815   -0.13268
  2 Pd   -0.01103   -0.00712   -0.03080
  3 Pd    0.00031    0.00797   -0.00819
  4 Pd   -0.00981   -0.01580    0.05866
  5 Pd   -0.01942   -0.01612    0.01456
  6 Pd   -0.03357   -0.02544   -0.02318
  7 Au   -0.02091    0.00429   -0.02420
  8 Pd   -0.03744    0.03545    0.07522
  9 Au   -0.01049   -0.01312    0.04591
 10 Pd   -0.02395    0.04405    0.01361
 11 Pd   -0.06037   -0.00061   -0.01834
 12 Pd    0.00129    0.01483    0.00191
 13 Pd   -0.03699    0.00784    0.01823
 14 Pd    0.01102    0.00682   -0.02613
 15 Au    0.01039    0.00871    0.13341
 16 Pd    0.00227   -0.00051   -0.05089
 17 Pd   -0.01390    0.01668   -0.05775
 18 Pd    0.02251    0.00007   -0.04828
 19 Pd    0.01503   -0.01277   -0.01915
 20 Au   -0.03055    0.05449    0.02865
 21 Pd    0.00598    0.01861    0.01370
 22 Pd    0.02935    0.08498    0.02433
 23 Pd    0.00055   -0.04209    0.06684
 24 Pd   -0.01536   -0.00174    0.11817
 25 Pd   -0.03150    0.02714    0.04187
 26 Pd   -0.02551    0.01650    0.02876
 27 Pd   -0.01743   -0.01875   -0.07449
 28 Pd    0.00679    0.00493    0.01878
 29 Pd   -0.00868   -0.01836    0.00693
 30 Pd   -0.02486    0.01334    0.01185
 31 Au   -0.01205   -0.01594    0.09401
 32 Pd    0.01121   -0.00776   -0.02522
 33 Pd    0.01829    0.00869   -0.02455
 34 Pd   -0.01252   -0.00788   -0.03753
 35 Pd   -0.00167    0.00588   -0.00581
 36 Pd    0.04605   -0.06855   -0.06306
 37 Au    0.04088   -0.02736    0.01658
 38 Pd    0.00385   -0.04908    0.00063
 39 Au    0.00870   -0.01039   -0.01984
 40 Pd    0.00655   -0.03211   -0.10356
 41 Pd    0.03541    0.02297   -0.03813
 42 Pd    0.05101   -0.05388    0.04711
 43 Pd    0.02262   -0.01561    0.03468
 44 Pd   -0.00949   -0.00257   -0.02423
 45 Au    0.00737   -0.02351    0.09976
 46 Pd   -0.02397    0.01585   -0.00219
 47 Pd    0.02864   -0.01156    0.04268
 48 Pd   -0.02913    0.01581   -0.01847
 49 Pd    0.00611   -0.00746   -0.03862
 50 Pd    0.00902    0.00766   -0.02324
 51 Au   -0.00520    0.02096   -0.11600
 52 Pd   -0.03095    0.04546   -0.08048
 53 Pd   -0.01192    0.03391   -0.05644
 54 Pd    0.03187   -0.00143   -0.06923
 55 Pd    0.00657    0.02701    0.01783
 56 Au    0.01597   -0.02438   -0.05315
 57 Pd    0.00639    0.00187   -0.08123
 58 Pd    0.03095   -0.02733    0.03353
 59 Pd    0.03892    0.02145    0.06607
 60 Au   -0.00816    0.00318    0.08212
 61 Au    0.02426   -0.00491    0.07510
 62 Pd    0.00997   -0.00503    0.00488
 63 Pd   -0.00336   -0.01731    0.00076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695510   -0.035217    9.966826    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.118116    2.471585    9.871379    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562440   -0.010384    9.965724    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983223    2.462245   10.013047    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382274    3.297498   12.310404    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966215    0.833835   12.317240    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544673    3.299403   12.305427    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.127592    0.832329   12.300454    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549327    1.629812   14.642395    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.963735    4.102800   14.633738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383985    1.633245   14.635890    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812612    4.092570   14.615622    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226156    4.883908   16.932628    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810764    2.459263   16.936204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.403156    4.901374   16.946294    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.990518    2.443959   17.074235    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.571810    4.916113   10.005711    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979952    7.372457   10.000170    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381514    4.915754   10.015950    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.783881    7.355788    9.995859    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.224777    8.165357   12.311660    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788049    5.711839   12.316247    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362755    8.154964   12.324431    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959255    5.737502   12.294549    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389580    6.557506   14.615060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790056    9.000079   14.652472    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204307    6.528274   14.629316    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634400    9.024329   14.635965    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396476   -0.015627   16.939704    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646999    7.375185   16.948123    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.570047   -0.013251   16.944820    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.829899    7.341060   17.043801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356805    0.018343    9.980106    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800477    2.476716    9.991170    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873368    0.003100    9.967254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.259418    2.477578    9.991080    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698665    3.312134   12.318884    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.279618    0.822397   12.304731    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210573    3.309462   12.329780    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.783804    0.821605   12.303463    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209556    1.651967   14.642412    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.620696    4.086129   14.623506    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689514    1.659577   14.650766    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109938    4.086710   14.620607    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516815    4.930609   16.956751    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.114805    2.484858   17.049031    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680447    4.924101   16.950515    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252977    2.482934   16.946427    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203056    4.910640   10.013350    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625874    7.361368    9.987232    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680089    4.916871   10.010142    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121360    7.375804    9.906192    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536740    8.159588   12.312025    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127323    5.729682   12.295513    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062208    8.180670   12.311042    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636117    5.713841   12.305219    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047353    6.550322   14.625857    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481478    9.019386   14.633882    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543206    6.565183   14.608036    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949883    9.006671   14.640238    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679427    0.016849   17.040752    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926345    7.350178   17.044157    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.825837    0.020416   16.931132    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107154    7.374210   16.953575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:55:29  -186.248698  -2.61
iter:   2 20:57:53  -186.128710  -2.77  -2.41
iter:   3 21:00:20  -186.163273c -3.34  -2.59
iter:   4 21:02:45  -185.710492c -3.85  -2.46
iter:   5 21:05:10  -185.692649c -4.71  -3.00
iter:   6 21:07:36  -185.685425c -4.53  -3.17
iter:   7 21:10:02  -185.684235c -5.14  -3.35
iter:   8 21:12:25  -185.682596c -5.17  -3.44
iter:   9 21:14:51  -185.682551c -5.72  -3.56
iter:  10 21:17:17  -185.682052c -5.59  -3.62
iter:  11 21:19:43  -185.685209c -5.63  -3.74
iter:  12 21:22:10  -185.682185c -5.78  -3.54
iter:  13 21:24:33  -185.681771c -6.23  -3.78
iter:  14 21:27:00  -185.681595c -6.66  -3.97
iter:  15 21:29:25  -185.681567c -6.68  -4.04c
iter:  16 21:31:52  -185.681384c -6.63  -4.13c
iter:  17 21:34:17  -185.681764c -6.50  -4.23c
iter:  18 21:36:42  -185.681329c -6.92  -4.05c
iter:  19 21:39:08  -185.681343c -7.45c -4.32c

Converged after 19 iterations.

Dipole moment: (-33.607954, -2.021001, -0.023137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -337.095541
Potential:      +60.246966
External:        +0.000000
XC:             +97.458684
Entropy (-ST):   -3.546023
Local:           -4.518441
--------------------------
Free energy:   -187.454354
Extrapolated:  -185.681343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46479    1.44279
  0   478     -0.45722    1.41187
  0   479     -0.44289    1.35069
  0   480     -0.42300    1.26062

  1   477     -0.40114    1.15617
  1   478     -0.39548    1.12843
  1   479     -0.37878    1.04563
  1   480     -0.35915    0.94754


Fermi level: -0.36965

No gap

Forces in eV/Ang:
  0 Pd    0.00517    0.01840   -0.02237
  1 Au    0.00542   -0.00675   -0.04819
  2 Pd   -0.00897    0.00054   -0.00962
  3 Pd   -0.01749   -0.00497   -0.00808
  4 Pd   -0.04320   -0.03975    0.02832
  5 Pd   -0.01627   -0.01222    0.02829
  6 Pd   -0.02545   -0.03241    0.01601
  7 Au    0.03401    0.01377    0.05003
  8 Pd   -0.04291   -0.00104    0.02766
  9 Au   -0.05287   -0.01964   -0.01133
 10 Pd   -0.04173   -0.02726    0.01318
 11 Pd   -0.00166    0.00813    0.00544
 12 Pd   -0.01832    0.02638    0.01048
 13 Pd   -0.00317   -0.01051    0.01254
 14 Pd   -0.01389    0.01285    0.03013
 15 Au   -0.02230   -0.00186    0.05102
 16 Pd   -0.02372    0.00204   -0.04581
 17 Pd   -0.01620    0.00092   -0.01637
 18 Pd   -0.00525    0.00039   -0.03710
 19 Pd    0.02012    0.01285   -0.00649
 20 Au   -0.01506    0.05115    0.01483
 21 Pd   -0.01097    0.05957    0.04039
 22 Pd   -0.02363    0.02799    0.04192
 23 Pd    0.01128    0.01469    0.08178
 24 Pd   -0.03361    0.01838    0.06078
 25 Pd    0.00759    0.04424    0.03308
 26 Pd   -0.03039    0.05333    0.03799
 27 Pd   -0.00614    0.00247   -0.02830
 28 Pd   -0.03014    0.00578   -0.01330
 29 Pd   -0.02592    0.01152   -0.01266
 30 Pd   -0.02546   -0.00088    0.00561
 31 Au    0.00458    0.03212    0.02620
 32 Pd    0.01312   -0.00768   -0.00985
 33 Pd   -0.00362   -0.01588   -0.02033
 34 Pd    0.00439    0.00605   -0.03074
 35 Pd    0.01793   -0.01417   -0.01541
 36 Pd    0.04154   -0.04725   -0.02184
 37 Au    0.03611   -0.05109    0.02571
 38 Pd    0.03486   -0.02553   -0.01720
 39 Au   -0.04702    0.00228   -0.01714
 40 Pd    0.02652   -0.01709   -0.01936
 41 Pd    0.03549   -0.02880   -0.03480
 42 Pd    0.05385   -0.03764    0.03392
 43 Pd    0.00470   -0.00877    0.00123
 44 Pd    0.00544   -0.00312    0.00650
 45 Au   -0.00634   -0.03015    0.02915
 46 Pd    0.01285   -0.00902   -0.00350
 47 Pd    0.02932   -0.03796    0.00428
 48 Pd    0.01220    0.01298   -0.02172
 49 Pd    0.00135    0.01149   -0.01387
 50 Pd    0.02160    0.00538   -0.03627
 51 Au   -0.00533   -0.00290   -0.05890
 52 Pd    0.05641    0.01895   -0.03225
 53 Pd    0.01462    0.00498   -0.02118
 54 Pd   -0.01605    0.02305   -0.08214
 55 Pd   -0.01631    0.01389   -0.00282
 56 Au    0.05102    0.00766   -0.02545
 57 Pd   -0.01181   -0.01794   -0.04645
 58 Pd    0.02023    0.01005    0.01073
 59 Pd    0.00720   -0.01003    0.02029
 60 Au    0.02045    0.00129    0.02996
 61 Au   -0.00136    0.00786    0.01594
 62 Pd    0.02715   -0.01626   -0.00019
 63 Pd    0.01897   -0.00361   -0.02982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697338   -0.036079    9.961016    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.117698    2.470507    9.848443    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562560   -0.011091    9.960796    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983258    2.462374   10.013691    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377489    3.294039   12.315092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962917    0.833228   12.320262    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539292    3.295676   12.302756    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130882    0.836966   12.298053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544700    1.632845   14.654250    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957163    4.097605   14.639312    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377054    1.632906   14.640470    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810946    4.092496   14.614272    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225735    4.883991   16.931719    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810233    2.458506   16.936541    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.403959    4.901746   16.947209    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.990354    2.443796   17.096749    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.572400    4.916882    9.999254    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979191    7.372945    9.996226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.382161    4.916089   10.011472    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785821    7.355152    9.994600    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.222363    8.171033   12.313007    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786077    5.718333   12.320937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360714    8.158366   12.330595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960347    5.738459   12.303060    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386207    6.562034   14.629022    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787377    9.004029   14.664036    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198927    6.533689   14.635344    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633572    9.024121   14.629950    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395166   -0.016685   16.937266    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645753    7.376007   16.945636    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.568402   -0.013592   16.944707    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.830869    7.342625   17.059498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356922    0.018874    9.975650    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801349    2.476962    9.987288    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873897    0.003900    9.959557    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.259459    2.477763    9.989089    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706406    3.305276   12.311438    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284388    0.816667   12.305176    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214297    3.305646   12.328536    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.780259    0.821892   12.297400    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212640    1.650000   14.635964    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625415    4.082770   14.617592    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697162    1.654818   14.661296    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110937    4.082829   14.623083    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514798    4.930311   16.955764    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.115336    2.483235   17.065724    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678462    4.924694   16.949227    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254456    2.480783   16.947894    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201837    4.912794   10.011253    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625505    7.361331    9.982772    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681152    4.918233   10.005953    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120880    7.376814    9.885170    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540295    8.160355   12.301896    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129692    5.732704   12.286141    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063371    8.181208   12.296395    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634767    5.715921   12.304402    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052746    6.551008   14.620056    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481173    9.017385   14.624807    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547597    6.567182   14.609273    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952750    9.005298   14.649893    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.679248    0.016460   17.055719    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926261    7.349996   17.057461    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.825834    0.019958   16.928721    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107206    7.373504   16.949510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:42:41  -186.073778  -2.76
iter:   2 21:45:04  -186.054884  -2.99  -2.52
iter:   3 21:47:31  -186.175856c -3.37  -2.60
iter:   4 21:49:59  -185.714551c -3.90  -2.45
iter:   5 21:52:25  -185.703087c -4.79  -3.09
iter:   6 21:54:51  -185.698128c -4.78  -3.27
iter:   7 21:57:18  -185.696816c -5.07  -3.41
iter:   8 21:59:41  -185.696337c -5.48  -3.54
iter:   9 22:02:06  -185.696052c -5.88  -3.61
iter:  10 22:04:33  -185.699900c -5.52  -3.68
iter:  11 22:06:59  -185.695981c -5.66  -3.49
iter:  12 22:09:25  -185.695565c -6.21  -3.78
iter:  13 22:11:51  -185.695542c -6.51  -3.94
iter:  14 22:14:18  -185.695441c -6.82  -4.01c
iter:  15 22:16:42  -185.695336c -6.70  -4.07c
iter:  16 22:19:09  -185.695577c -6.67  -4.15c
iter:  17 22:21:36  -185.695259c -6.94  -4.07c
iter:  18 22:24:01  -185.695246c -7.11  -4.29c
iter:  19 22:26:26  -185.695267c -7.34  -4.40c
iter:  20 22:28:51  -185.695225c -7.18  -4.45c
iter:  21 22:31:16  -185.695222c -7.53c -4.60c

Converged after 21 iterations.

Dipole moment: (-34.376702, -1.892508, -0.022780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.045198
Potential:      +62.598996
External:        +0.000000
XC:             +98.060066
Entropy (-ST):   -3.540135
Local:           -4.539018
--------------------------
Free energy:   -187.465289
Extrapolated:  -185.695222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46561    1.43747
  0   478     -0.46065    1.41722
  0   479     -0.44578    1.35398
  0   480     -0.42574    1.26341

  1   477     -0.40301    1.15484
  1   478     -0.39691    1.12495
  1   479     -0.38074    1.04473
  1   480     -0.36106    0.94641


Fermi level: -0.37179

No gap

Forces in eV/Ang:
  0 Pd    0.00501    0.02428   -0.00241
  1 Au    0.01131   -0.00683   -0.00351
  2 Pd   -0.01192    0.00716   -0.00101
  3 Pd   -0.01912   -0.00577   -0.00776
  4 Pd   -0.01678   -0.00453    0.00075
  5 Pd   -0.00348   -0.00340    0.01161
  6 Pd    0.00710    0.00570    0.01610
  7 Au    0.01215   -0.02281    0.05440
  8 Pd   -0.02319   -0.02412   -0.00266
  9 Au   -0.00578    0.00479   -0.01444
 10 Pd   -0.00319   -0.02781    0.00795
 11 Pd    0.00540    0.00518    0.00795
 12 Pd   -0.01814    0.02152   -0.01067
 13 Pd   -0.00081   -0.00903   -0.01400
 14 Pd   -0.02064    0.00537    0.03445
 15 Au   -0.01763    0.00433    0.00796
 16 Pd   -0.01786   -0.00017   -0.02946
 17 Pd   -0.00309   -0.01048   -0.00152
 18 Pd   -0.00928   -0.00176    0.01626
 19 Pd    0.00815    0.02066    0.01506
 20 Au   -0.01488    0.02010    0.00308
 21 Pd   -0.00881    0.01417    0.02606
 22 Pd    0.00544    0.01665    0.02488
 23 Pd    0.01755   -0.01012    0.02664
 24 Pd   -0.01488   -0.01932    0.03584
 25 Pd    0.02084    0.03145   -0.01103
 26 Pd    0.00319    0.02736    0.01915
 27 Pd    0.00025   -0.00417   -0.00686
 28 Pd   -0.03041    0.01038   -0.02488
 29 Pd   -0.01713    0.00431   -0.02727
 30 Pd   -0.01030    0.00396    0.04348
 31 Au   -0.00687    0.01948    0.01646
 32 Pd    0.01272   -0.00810   -0.02180
 33 Pd   -0.00956   -0.00589    0.00301
 34 Pd    0.00479    0.00974   -0.01840
 35 Pd    0.02216   -0.01899   -0.01229
 36 Pd    0.00260   -0.00361   -0.00212
 37 Au    0.01298   -0.02423    0.01785
 38 Pd    0.01035    0.00231   -0.03397
 39 Au   -0.01546    0.00994    0.00143
 40 Pd    0.00012   -0.01051    0.00986
 41 Pd    0.01304   -0.00684   -0.01379
 42 Pd    0.01898   -0.02583   -0.00870
 43 Pd   -0.01680    0.01943   -0.01823
 44 Pd    0.01435   -0.00874    0.02773
 45 Au   -0.01085   -0.01199    0.02260
 46 Pd    0.01624   -0.01970   -0.02081
 47 Pd    0.01799   -0.02717   -0.01228
 48 Pd    0.01708    0.00049    0.00488
 49 Pd   -0.00215    0.01296   -0.00864
 50 Pd    0.01515   -0.00180   -0.04072
 51 Au    0.00120   -0.00122   -0.03231
 52 Pd    0.02898    0.02309   -0.00966
 53 Pd    0.00600   -0.00917    0.00387
 54 Pd   -0.02085    0.00860   -0.05427
 55 Pd   -0.01293   -0.00269   -0.00554
 56 Au    0.01019   -0.00490   -0.03143
 57 Pd   -0.00832    0.00537   -0.03872
 58 Pd   -0.00209    0.00217    0.00025
 59 Pd   -0.01350    0.00892   -0.00802
 60 Au    0.01624   -0.00270    0.04121
 61 Au   -0.00143    0.00593    0.01023
 62 Pd    0.02153   -0.01418   -0.00354
 63 Pd    0.01926    0.00391   -0.03531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699277   -0.033718    9.958092    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.118789    2.468801    9.835285    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561103   -0.010413    9.958031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981139    2.461823   10.013410    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373864    3.292803   12.317040    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960677    0.832827   12.322513    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537617    3.295238   12.302162    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133119    0.836277   12.301137    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540303    1.631894   14.661366    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.954309    4.095190   14.642388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373569    1.630227   14.644484    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810443    4.092715   14.614414    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223707    4.886003   16.929032    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809783    2.457167   16.934108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.401937    4.902219   16.951249    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.988408    2.444654   17.110113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.571194    4.917339    9.992742    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978824    7.371648    9.994107    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381482    4.916064   10.012547    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787463    7.357201    9.996391    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.219122    8.175545   12.313538    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783994    5.722208   12.325927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361537    8.162071   12.336320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963071    5.736937   12.308705    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383282    6.561671   14.641672    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787981    9.009058   14.669284    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197285    6.539089   14.640599    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633408    9.022978   14.626157    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391189   -0.016140   16.932568    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643706    7.376592   16.940392    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566733   -0.013035   16.950691    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.829729    7.345372   17.070907    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.358371    0.018310    9.969905    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800727    2.476926    9.986159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874642    0.005578    9.953335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262054    2.475627    9.986861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.710313    3.301810   12.306644    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.287725    0.811816   12.306601    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216665    3.304090   12.323374    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.778387    0.823450   12.294055    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213533    1.647845   14.633692    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628978    4.080953   14.613360    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702733    1.649410   14.665965    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109089    4.083290   14.622476    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515376    4.928667   16.958584    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.114701    2.481703   17.078535    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678901    4.922620   16.945325    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.256842    2.477072   16.946876    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202908    4.913798   10.011503    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624913    7.362696    9.979163    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683226    4.918664    9.998800    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121035    7.377487    9.869290    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543976    8.163524   12.294676    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131518    5.733458   12.281010    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061984    8.181595   12.282132    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632740    5.716599   12.303229    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.055349    6.550536   14.612722    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480240    9.017509   14.615053    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549374    6.568403   14.609970    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952651    9.006095   14.654962    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.680625    0.015280   17.070034    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.926604    7.350666   17.066728    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.827918    0.018188   16.926556    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109110    7.373783   16.942836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:34:47  -185.881261  -2.99
iter:   2 22:36:56  -185.847020  -3.31  -2.69
iter:   3 22:39:01  -185.917341c -3.72  -2.79
iter:   4 22:41:17  -185.712372c -4.19  -2.62
iter:   5 22:43:33  -185.704731c -4.99  -3.19
iter:   6 22:45:50  -185.701889c -4.98  -3.39
iter:   7 22:48:08  -185.701241c -5.27  -3.53
iter:   8 22:50:27  -185.700999c -5.77  -3.66
iter:   9 22:52:45  -185.700964c -6.06  -3.72
iter:  10 22:55:02  -185.703785c -5.73  -3.76
iter:  11 22:57:19  -185.700723c -5.85  -3.56
iter:  12 22:59:36  -185.700595c -6.42  -3.95
iter:  13 23:01:52  -185.700594c -6.75  -4.03c
iter:  14 23:04:10  -185.700537c -6.97  -4.10c
iter:  15 23:06:28  -185.700476c -6.77  -4.17c
iter:  16 23:08:46  -185.700848c -6.67  -4.23c
iter:  17 23:11:03  -185.700436c -7.01  -4.06c
iter:  18 23:13:19  -185.700416c -7.40  -4.44c
iter:  19 23:15:37  -185.700426c -7.64c -4.54c

Converged after 19 iterations.

Dipole moment: (-34.628154, -2.020232, -0.022487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -343.067938
Potential:      +65.135811
External:        +0.000000
XC:             +98.539881
Entropy (-ST):   -3.536863
Local:           -4.539748
--------------------------
Free energy:   -187.468858
Extrapolated:  -185.700426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46664    1.43369
  0   478     -0.46347    1.42074
  0   479     -0.44868    1.35805
  0   480     -0.42850    1.26710

  1   477     -0.40497    1.15484
  1   478     -0.39828    1.12202
  1   479     -0.38288    1.04562
  1   480     -0.36320    0.94728


Fermi level: -0.37375

No gap

Forces in eV/Ang:
  0 Pd   -0.00172    0.01152    0.01321
  1 Au    0.01153   -0.00039    0.03918
  2 Pd   -0.00489    0.01145    0.00681
  3 Pd   -0.01132   -0.00443   -0.00277
  4 Pd    0.00933    0.00426   -0.00165
  5 Pd    0.01428    0.00822   -0.00664
  6 Pd    0.01154    0.01264    0.00892
  7 Au    0.00027    0.00667    0.01640
  8 Pd    0.00954   -0.00438   -0.00470
  9 Au    0.00666   -0.00225   -0.00757
 10 Pd    0.00785   -0.00391   -0.01201
 11 Pd    0.01743   -0.00310   -0.00439
 12 Pd   -0.00493    0.00104   -0.01127
 13 Pd    0.00285   -0.00390   -0.01256
 14 Pd   -0.00929   -0.00581    0.03354
 15 Au   -0.00483    0.00155   -0.02539
 16 Pd   -0.00828   -0.00077    0.00190
 17 Pd    0.01221   -0.00868    0.02065
 18 Pd   -0.00187    0.00230    0.02955
 19 Pd   -0.00987    0.00752    0.01788
 20 Au    0.01166   -0.02616   -0.00066
 21 Pd    0.00428   -0.00997    0.02027
 22 Pd   -0.00148   -0.02853    0.01172
 23 Pd    0.00251    0.00901   -0.00764
 24 Pd    0.00715   -0.00762   -0.00049
 25 Pd    0.00868   -0.01531    0.00652
 26 Pd    0.00293    0.00118   -0.00988
 27 Pd    0.00438   -0.00539    0.00400
 28 Pd   -0.00593    0.00100   -0.01548
 29 Pd    0.00655   -0.00735   -0.02102
 30 Pd    0.00421    0.00290    0.03646
 31 Au   -0.00339    0.00403   -0.00425
 32 Pd    0.00275    0.00485   -0.01640
 33 Pd   -0.01045    0.00755    0.00216
 34 Pd    0.00950    0.00600   -0.00090
 35 Pd    0.01724   -0.01182   -0.00522
 36 Pd   -0.01703    0.01548   -0.00056
 37 Au   -0.01044    0.01854    0.00229
 38 Pd   -0.00395    0.01262   -0.00808
 39 Au   -0.00261    0.01179    0.00505
 40 Pd   -0.00702    0.01460    0.00748
 41 Pd   -0.02130   -0.00736   -0.00744
 42 Pd   -0.01570    0.00560   -0.00970
 43 Pd   -0.00582    0.00656   -0.01264
 44 Pd    0.00381   -0.00191    0.02312
 45 Au   -0.01169    0.00552   -0.00823
 46 Pd    0.00999   -0.00755   -0.02233
 47 Pd   -0.00262   -0.00453   -0.02125
 48 Pd    0.00742   -0.00287    0.00786
 49 Pd   -0.00751    0.00300   -0.00111
 50 Pd    0.00758   -0.00613   -0.01461
 51 Au    0.01143   -0.00598    0.00828
 52 Pd   -0.00131   -0.01038   -0.00033
 53 Pd    0.00659    0.00145   -0.00881
 54 Pd   -0.00685   -0.00466   -0.02166
 55 Pd   -0.01016   -0.00700   -0.01531
 56 Au   -0.01027    0.00823   -0.02107
 57 Pd   -0.00789    0.00228   -0.01891
 58 Pd   -0.00497    0.00430   -0.01211
 59 Pd   -0.00839   -0.00326   -0.00916
 60 Au    0.00492   -0.00076    0.01403
 61 Au   -0.01268    0.00282   -0.00268
 62 Pd   -0.00180   -0.01004   -0.00082
 63 Pd    0.00152    0.00639   -0.03165

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.399    56.399   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    251.190   251.190   1.1% |
Hamiltonian:                                33.619     0.132   0.0% |
 Atomic:                                     8.542     6.848   0.0% |
  XC Correction:                             1.694     1.694   0.0% |
 Calculate atomic Hamiltonians:             18.187    18.187   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 6.641     6.641   0.0% |
LCAO initialization:                       256.638     0.391   0.0% |
 LCAO eigensolver:                           9.748     0.003   0.0% |
  Calculate projections:                     0.104     0.104   0.0% |
  DenseAtomicCorrection:                     0.092     0.092   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.121     1.121   0.0% |
  Potential matrix:                          8.333     8.333   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             244.190   244.190   1.1% |
 Set positions (LCAO WFS):                   2.310     0.543   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.300     1.300   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.817     0.817   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               21961.961   369.049   1.6% ||
 Davidson:                               19270.684  3511.057  15.5% |-----|
  Apply H:                                1693.179  1664.941   7.3% |--|
   HMM T:                                   28.238    28.238   0.1% |
  Subspace diag:                          3067.704     0.045   0.0% |
   calc_h_matrix:                         2208.611   564.035   2.5% ||
    Apply H:                              1644.576  1615.324   7.1% |--|
     HMM T:                                 29.252    29.252   0.1% |
   diagonalize:                             71.158    71.158   0.3% |
   rotate_psi:                             787.891   787.891   3.5% ||
  calc. matrices:                         6897.174  3550.199  15.7% |-----|
   Apply H:                               3346.975  3289.989  14.5% |-----|
    HMM T:                                  56.986    56.986   0.3% |
  diagonalize:                            2603.087  2603.087  11.5% |----|
  rotate_psi:                             1498.483  1498.483   6.6% |--|
 Density:                                 1484.320     0.009   0.0% |
  Atomic density matrices:                   3.036     3.036   0.0% |
  Mix:                                     595.402   595.402   2.6% ||
  Multipole moments:                         0.206     0.206   0.0% |
  Pseudo density:                          885.668   885.659   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              775.069     2.950   0.0% |
  Atomic:                                  139.047    99.517   0.4% |
   XC Correction:                           39.530    39.530   0.2% |
  Calculate atomic Hamiltonians:           479.300   479.300   2.1% ||
  Communicate:                               1.134     1.134   0.0% |
  Poisson:                                   1.855     1.855   0.0% |
  XC 3D grid:                              150.782   150.782   0.7% |
 Orthonormalize:                            62.839     0.003   0.0% |
  calc_s_matrix:                            11.368    11.368   0.1% |
  inverse-cholesky:                          1.355     1.355   0.0% |
  projections:                              33.754    33.754   0.1% |
  rotate_psi_s:                             16.359    16.359   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      96.499    96.499   0.4% |
-------------------------------------------------------------------
Total:                                             22657.175 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 23:16:17 2023
