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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 18:27:56 2023
Arch:   x86_64
Pid:    101118
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: 252.22 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     Pd     Pd     Pd               
                 Pd     Au    APd    PAu    Pd     Au       
                                                            
            Pd     Au    PPd    PPd    Au     Pd            
       Pd     Au    PPd    PAu    Pd     Pd                 
                          Pd     Pd     Au     Au           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    PPd    APd    Au               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 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 Au    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 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 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 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 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 18:34:58  -240.278127
iter:   2 18:37:26  -226.132967  -1.30  -1.20
iter:   3 18:39:53  -242.134965  -1.37  -1.26
iter:   4 18:42:20  -210.329415  -1.26  -1.23
iter:   5 18:44:47  -200.810796  -0.69  -1.37
iter:   6 18:47:15  -192.783179  -1.84  -1.72
iter:   7 18:49:42  -189.021685  -2.21  -1.78
iter:   8 18:52:07  -186.782724  -2.18  -1.84
iter:   9 18:54:34  -187.840068  -2.21  -1.95
iter:  10 18:57:01  -185.973305  -2.43  -2.01
iter:  11 18:59:29  -185.724750  -3.24  -2.12
iter:  12 19:01:57  -185.566826c -3.25  -2.16
iter:  13 19:04:25  -185.304699c -2.97  -2.23
iter:  14 19:06:51  -185.242084c -3.12  -2.38
iter:  15 19:09:19  -185.250128c -3.63  -2.56
iter:  16 19:11:47  -185.224482c -3.76  -2.62
iter:  17 19:14:00  -185.204088c -3.91  -2.66
iter:  18 19:16:13  -185.151761c -3.94  -2.77
iter:  19 19:18:27  -185.143897c -4.53  -2.97
iter:  20 19:20:42  -185.139298c -4.72  -3.11
iter:  21 19:22:58  -185.142685c -4.81  -3.21
iter:  22 19:25:16  -185.138902c -5.08  -3.25
iter:  23 19:27:29  -185.138295c -5.12  -3.26
iter:  24 19:29:44  -185.135560c -5.46  -3.38
iter:  25 19:32:01  -185.136694c -5.65  -3.48
iter:  26 19:34:17  -185.135918c -5.95  -3.54
iter:  27 19:36:24  -185.136804c -6.01  -3.58
iter:  28 19:38:27  -185.135717c -6.17  -3.60
iter:  29 19:40:31  -185.136524c -6.43  -3.61
iter:  30 19:42:32  -185.136055c -6.33  -3.66
iter:  31 19:44:34  -185.136768c -6.22  -3.69
iter:  32 19:46:50  -185.136331c -6.47  -3.80
iter:  33 19:48:52  -185.136740c -6.60  -3.84
iter:  34 19:51:05  -185.136300c -6.54  -3.95
iter:  35 19:53:30  -185.137024c -6.71  -3.86
iter:  36 19:55:57  -185.136566c -7.05  -4.01c
iter:  37 19:58:21  -185.136565c -7.10  -4.09c
iter:  38 20:00:42  -185.136325c -7.13  -4.16c
iter:  39 20:03:06  -185.136393c -7.15  -4.19c
iter:  40 20:05:34  -185.136118c -7.42c -4.29c

Converged after 40 iterations.

Dipole moment: (-25.972259, 2.676808, -0.021123) |e|*Ang

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

Kinetic:       -311.486087
Potential:      +38.725994
External:        +0.000000
XC:             +93.868555
Entropy (-ST):   -3.568294
Local:           -4.460433
--------------------------
Free energy:   -186.920265
Extrapolated:  -185.136118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44898    1.45062
  0   478     -0.44341    1.42814
  0   479     -0.43139    1.37784
  0   480     -0.41164    1.29020

  1   477     -0.39643    1.21912
  1   478     -0.38149    1.14695
  1   479     -0.36933    1.08702
  1   480     -0.34015    0.94142


Fermi level: -0.35188

No gap

Forces in eV/Ang:
  0 Pd   -0.08843    0.13105    0.07825
  1 Pd   -0.00742   -0.00036    0.13509
  2 Pd   -0.02387    0.32898   -0.10245
  3 Pd    0.00889   -0.00899    0.12027
  4 Pd   -0.00325    0.07632   -0.13155
  5 Pd   -0.09590    0.31860   -0.10101
  6 Pd   -0.01598    0.00593    0.06339
  7 Pd   -0.05244    0.20409    0.07077
  8 Pd   -0.06180   -0.05380   -0.28757
  9 Pd    0.04413    0.09876   -0.26328
 10 Au   -0.11813    0.40050   -0.20520
 11 Pd   -0.09115   -0.08257   -0.21287
 12 Au   -0.00087   -0.15123    0.57185
 13 Pd    0.09086    0.06860    0.09093
 14 Pd   -0.02896    0.02174   -0.04650
 15 Pd    0.05715    0.04972    0.08379
 16 Pd   -0.00214    0.01032    0.14374
 17 Pd   -0.11474   -0.00684    0.07624
 18 Pd   -0.07281   -0.10941    0.07881
 19 Au   -0.31563   -0.07640   -0.64701
 20 Au   -0.23718    0.33043    0.24212
 21 Pd   -0.20469   -0.34731    0.08296
 22 Pd   -0.21429    0.00756    0.05641
 23 Pd   -0.01660   -0.03105    0.08061
 24 Pd   -0.11227   -0.15701   -0.10433
 25 Pd    0.08710    0.13649   -0.08380
 26 Au   -0.01252    0.02972   -0.01685
 27 Pd   -0.25044    0.03110    0.07728
 28 Au   -0.12731   -0.07505    0.76539
 29 Pd    0.06118    0.03732    0.07990
 30 Pd    0.03203   -0.10307    0.01042
 31 Pd   -0.07013    0.03575    0.07692
 32 Pd    0.08372    0.23144   -0.06804
 33 Pd   -0.01043    0.02967    0.11756
 34 Pd    0.04085   -0.00857    0.09898
 35 Pd    0.01110    0.02718    0.11826
 36 Pd    0.00098   -0.00066    0.01175
 37 Pd    0.01470    0.10871   -0.12345
 38 Pd    0.02318   -0.02283    0.03462
 39 Pd    0.14828    0.22598   -0.26024
 40 Pd    0.17842    0.30884   -0.11930
 41 Pd    0.16332   -0.21659   -0.23850
 42 Pd   -0.03143    0.21386   -0.38028
 43 Pd   -0.12330    0.06258   -0.40198
 44 Au    0.10227    0.17015    0.42384
 45 Au    0.00028   -0.00939    0.44544
 46 Pd   -0.04893    0.09841   -0.03531
 47 Pd   -0.15911    0.01898   -0.01820
 48 Pd    0.00359   -0.25497    0.04087
 49 Au    0.20437   -0.15251   -0.82639
 50 Pd    0.07629   -0.14815    0.06144
 51 Pd    0.19886   -0.05569   -0.06510
 52 Pd    0.17166   -0.08554   -0.27093
 53 Pd    0.11303   -0.17771    0.05673
 54 Au    0.29501    0.00088   -0.00461
 55 Pd    0.10446   -0.50579    0.08625
 56 Pd    0.10087   -0.23814    0.05326
 57 Au    0.14588   -0.23568   -0.01574
 58 Pd    0.00868   -0.19838   -0.21513
 59 Au    0.08734   -0.08152   -0.21312
 60 Au    0.02033   -0.09225    0.60688
 61 Pd    0.02276   -0.11772    0.08224
 62 Pd    0.02312    0.09590    0.21075
 63 Pd   -0.02480   -0.11018    0.08775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693429    0.013105   10.007825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120294    2.457336   10.013509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537413    0.032898    9.989755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959454    2.456473   10.012027    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377004    3.284128   12.303678    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948975    0.850984   12.306731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538203    3.277089   12.323171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115793    0.839533   12.323909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533621    1.632868   14.604909    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962978    4.105496   14.607338    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365517    1.678298   14.613145    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786979    4.087363   14.612378    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214772    4.899621   17.007683    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805180    2.464232   16.959591    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.374433    4.916918   16.945848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964280    2.462344   16.958877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539587    4.915776   10.014374    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947091    7.371432   10.007624    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370048    4.903803   10.007881    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.764531    7.364476    9.935299    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.191140    8.224283   12.341044    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775624    5.699137   12.325128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355901    8.191997   12.322473    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956905    5.730763   12.324894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366103    6.537291   14.623232    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804803    9.024013   14.625285    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213606    6.555964   14.631980    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.608579    9.013474   14.641393    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364598   -0.007505   17.027036    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639740    7.375848   16.958488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543003   -0.010307   16.951540    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789081    7.375691   16.958190    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385701    0.023144    9.993196    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795051    2.460339   10.011756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868828   -0.000857   10.009898    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284618    2.460090   10.011826    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702369    3.276430   12.318008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284977    0.829995   12.304487    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217176    3.274213   12.320295    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810922    0.841722   12.290809    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232700    1.669132   14.621735    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649955    4.073961   14.609815    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699128    1.659634   14.595638    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108706    4.101878   14.593467    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550028    4.931759   16.992882    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121064    2.456433   16.995042    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697379    4.924585   16.946966    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267596    2.459270   16.948678    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215217    4.889247   10.004087    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654060    7.356865    9.917361    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709901    4.899929   10.006144    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140922    7.366547    9.993490    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556967    8.182686   12.289739    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132339    5.716097   12.322505    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.081888    8.191329   12.316372    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644068    5.683290   12.325458    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062474    6.529178   14.638991    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.485740    8.986796   14.632091    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540669    6.533154   14.612152    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967299    9.002213   14.612353    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704305   -0.009225   17.011185    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960841    7.360344   16.958722    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867055    0.009590   16.971573    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118557    7.361098   16.959273    ( 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 20:09:24  -204.880999  -1.40
iter:   2 20:11:46  -242.407082  -1.09  -1.67
iter:   3 20:14:07  -189.301605  -1.70  -1.48
iter:   4 20:16:27  -186.226695  -2.44  -2.08
iter:   5 20:18:49  -185.827155  -3.05  -2.34
iter:   6 20:21:12  -185.862367c -3.07  -2.47
iter:   7 20:23:34  -185.580633c -3.67  -2.40
iter:   8 20:25:55  -185.519388c -3.53  -2.65
iter:   9 20:28:18  -185.490522c -3.70  -2.79
iter:  10 20:30:41  -185.483201c -4.40  -2.98
iter:  11 20:33:03  -185.482152c -4.84  -3.06
iter:  12 20:35:27  -185.475482c -4.79  -3.08
iter:  13 20:37:49  -185.476998c -4.65  -3.21
iter:  14 20:40:09  -185.485146c -4.94  -3.21
iter:  15 20:42:30  -185.473129c -5.16  -3.22
iter:  16 20:44:53  -185.472750c -5.55  -3.41
iter:  17 20:47:19  -185.472129c -5.58  -3.43
iter:  18 20:49:45  -185.471256c -5.59  -3.58
iter:  19 20:52:07  -185.471079c -5.76  -3.59
iter:  20 20:54:30  -185.474536c -5.62  -3.64
iter:  21 20:56:46  -185.470869c -5.95  -3.60
iter:  22 20:59:12  -185.471004c -6.11  -3.80
iter:  23 21:01:37  -185.471496c -6.06  -3.98
iter:  24 21:04:03  -185.471152c -6.73  -4.12c
iter:  25 21:06:31  -185.471232c -6.97  -4.21c
iter:  26 21:08:58  -185.471570c -6.96  -4.26c
iter:  27 21:11:25  -185.471059c -7.11  -4.20c
iter:  28 21:13:49  -185.471343c -7.07  -4.24c
iter:  29 21:16:17  -185.471461c -7.29  -4.43c
iter:  30 21:18:41  -185.471322c -7.45c -4.50c

Converged after 30 iterations.

Dipole moment: (-29.653496, 1.122924, -0.032696) |e|*Ang

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

Kinetic:       -326.287338
Potential:      +51.021950
External:        +0.000000
XC:             +96.063629
Entropy (-ST):   -3.575936
Local:           -4.481594
--------------------------
Free energy:   -187.259290
Extrapolated:  -185.471322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45663    1.45173
  0   478     -0.44942    1.42257
  0   479     -0.44025    1.38423
  0   480     -0.41817    1.28635

  1   477     -0.40284    1.21455
  1   478     -0.38864    1.14589
  1   479     -0.37646    1.08580
  1   480     -0.35132    0.96035


Fermi level: -0.35925

No gap

Forces in eV/Ang:
  0 Pd   -0.01599    0.04588    0.06826
  1 Pd    0.00277    0.02969    0.08271
  2 Pd   -0.01492    0.02097   -0.00993
  3 Pd   -0.01301    0.05158    0.02272
  4 Pd   -0.02745    0.03336   -0.14155
  5 Pd    0.04542    0.04062   -0.07552
  6 Pd    0.00836    0.03860   -0.01538
  7 Pd   -0.08510    0.09386   -0.05342
  8 Pd   -0.08767    0.08771    0.04194
  9 Pd   -0.13096    0.05916   -0.00440
 10 Au    0.05277   -0.17935    0.09029
 11 Pd    0.10801    0.06684    0.05066
 12 Au   -0.00798    0.00709    0.18407
 13 Pd   -0.02524   -0.02809   -0.01046
 14 Pd    0.02608   -0.01174   -0.08264
 15 Pd    0.00718    0.02562   -0.03797
 16 Pd    0.01641   -0.02138    0.09313
 17 Pd   -0.03284   -0.03755    0.00089
 18 Pd   -0.06545   -0.04788    0.01901
 19 Au    0.01782   -0.01055   -0.19247
 20 Au    0.03859   -0.09674   -0.40002
 21 Pd   -0.00502    0.03985   -0.09971
 22 Pd    0.04107   -0.05835   -0.11635
 23 Pd   -0.00392   -0.02103   -0.04192
 24 Pd    0.00650   -0.02238   -0.00201
 25 Pd   -0.17804    0.11905    0.15501
 26 Au   -0.00038   -0.18051    0.10456
 27 Pd    0.17428    0.10441    0.09390
 28 Au    0.03147    0.04125    0.23856
 29 Pd   -0.00735   -0.03953    0.03177
 30 Pd   -0.01698   -0.00237    0.00069
 31 Pd   -0.01542   -0.03174   -0.01753
 32 Pd    0.00928    0.05369   -0.01701
 33 Pd    0.00840    0.04598    0.01263
 34 Pd    0.02799    0.00706    0.00237
 35 Pd    0.00329    0.02147    0.05782
 36 Pd    0.02758   -0.03786   -0.12837
 37 Pd   -0.00999    0.03892   -0.05618
 38 Pd   -0.00463   -0.02687   -0.01762
 39 Pd    0.04866    0.05358    0.01542
 40 Pd   -0.01856   -0.03122   -0.02442
 41 Pd   -0.05262    0.01726    0.07265
 42 Pd    0.04674   -0.02632    0.07829
 43 Pd    0.06940   -0.06111    0.07056
 44 Au   -0.01072   -0.02409    0.12755
 45 Au   -0.00486    0.03439    0.09826
 46 Pd   -0.00023   -0.02241   -0.06769
 47 Pd    0.01645   -0.02835   -0.05393
 48 Pd   -0.01456   -0.05245    0.05261
 49 Au   -0.03309   -0.00738   -0.20488
 50 Pd    0.06521   -0.07270    0.03600
 51 Pd    0.06070   -0.04624   -0.05156
 52 Pd    0.05073   -0.02161   -0.10253
 53 Pd    0.03751   -0.02547   -0.06906
 54 Au   -0.13495   -0.04411   -0.13860
 55 Pd   -0.01711    0.05660   -0.09294
 56 Pd   -0.02316   -0.04989    0.00330
 57 Au   -0.05785    0.15724    0.14137
 58 Pd    0.01855   -0.12333   -0.01640
 59 Au    0.07157    0.07567    0.13156
 60 Au   -0.03524    0.00708    0.19489
 61 Pd   -0.00187    0.00910   -0.03095
 62 Pd   -0.00724    0.02012    0.00579
 63 Pd    0.01420   -0.01334    0.03351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690084    0.020440   10.016583    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120453    2.460511   10.024864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535374    0.041216    9.986800    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958224    2.461834   10.016681    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374003    3.289112   12.286083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952072    0.861216   12.296776    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538804    3.281335   12.322693    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105707    0.853357   12.319491    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523086    1.641273   14.604096    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949759    4.113658   14.602007    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368991    1.666472   14.619033    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796870    4.093002   14.613878    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213900    4.897590   17.037959    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804152    2.462488   16.960149    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376693    4.916061   16.936135    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966103    2.466006   16.956355    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541306    4.913676   10.027005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941455    7.367282   10.009127    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361692    4.896653   10.011373    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.760615    7.361935    9.902736    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.190898    8.220016   12.302649    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.771309    5.696998   12.315975    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356347    8.185883   12.311047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956179    5.727936   12.321889    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364727    6.531995   14.621091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787333    9.039289   14.640348    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.213334    6.537170   14.642873    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622631    9.025236   14.652881    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.365621   -0.004469   17.066724    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640082    7.372301   16.963367    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541775   -0.012463   16.951806    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786135    7.372950   16.957732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388240    0.033168    9.990117    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795758    2.465813   10.015279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872581   -0.000258   10.011978    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285175    2.462892   10.020203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705342    3.272362   12.304469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284178    0.836172   12.296188    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217108    3.270913   12.319046    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.818872    0.851634   12.287658    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.234004    1.671486   14.616917    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647331    4.071814   14.613199    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703556    1.660761   14.597009    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113866    4.096484   14.593610    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550766    4.932317   17.014372    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.120548    2.459945   17.013792    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696452    4.924000   16.939061    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.266422    2.456583   16.942563    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213723    4.878922   10.010478    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654286    7.353260    9.880156    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718296    4.889406   10.011136    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151096    7.360564    9.986764    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565570    8.178792   12.273753    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138444    5.710088   12.316152    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.072871    8.186618   12.301435    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644163    5.680020   12.317091    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061853    6.519437   14.640327    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482234    8.999295   14.646949    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542817    6.516279   14.606425    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.976580    9.008817   14.622516    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700904   -0.010169   17.043269    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.961061    7.359147   16.956923    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866706    0.013516   16.976083    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119620    7.357635   16.964482    ( 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 21:22:11  -189.678964  -2.11
iter:   2 21:24:39  -208.166659  -1.67  -2.02
iter:   3 21:27:03  -186.711949  -2.22  -1.69
iter:   4 21:29:30  -185.667177  -2.89  -2.37
iter:   5 21:31:56  -185.586108  -3.66  -2.77
iter:   6 21:34:23  -185.595627c -3.76  -2.91
iter:   7 21:36:49  -185.554020c -4.37  -2.84
iter:   8 21:39:14  -185.544667c -4.39  -3.09
iter:   9 21:41:42  -185.538745c -4.62  -3.19
iter:  10 21:44:05  -185.537727c -5.20  -3.38
iter:  11 21:46:30  -185.536875c -5.60  -3.44
iter:  12 21:48:57  -185.536482c -5.51  -3.53
iter:  13 21:51:25  -185.536425c -5.29  -3.64
iter:  14 21:53:52  -185.536743c -5.79  -3.48
iter:  15 21:56:18  -185.535365c -6.13  -3.75
iter:  16 21:58:44  -185.535171c -6.38  -3.77
iter:  17 22:01:10  -185.535241c -6.29  -3.83
iter:  18 22:03:36  -185.535077c -6.33  -3.85
iter:  19 22:06:04  -185.535017c -6.51  -4.05c
iter:  20 22:08:35  -185.536223c -6.10  -4.11c
iter:  21 22:11:01  -185.535138c -6.81  -4.02c
iter:  22 22:13:30  -185.535244c -7.41c -4.42c

Converged after 22 iterations.

Dipole moment: (-28.807003, 0.898851, -0.039864) |e|*Ang

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

Kinetic:       -330.695549
Potential:      +54.616368
External:        +0.000000
XC:             +96.864714
Entropy (-ST):   -3.580943
Local:           -4.530305
--------------------------
Free energy:   -187.325716
Extrapolated:  -185.535244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46008    1.44718
  0   478     -0.45306    1.41865
  0   479     -0.44644    1.39096
  0   480     -0.42324    1.28851

  1   477     -0.40681    1.21155
  1   478     -0.39314    1.14541
  1   479     -0.38012    1.08116
  1   480     -0.35654    0.96345


Fermi level: -0.36385

No gap

Forces in eV/Ang:
  0 Pd    0.01331   -0.00561    0.00506
  1 Pd    0.02775    0.01487   -0.02210
  2 Pd   -0.00970   -0.01006   -0.04209
  3 Pd   -0.03120    0.02637   -0.06017
  4 Pd    0.00096   -0.01462    0.07830
  5 Pd    0.01323   -0.04839    0.02848
  6 Pd    0.01486   -0.00102    0.00946
  7 Pd    0.01491   -0.05949    0.01229
  8 Pd    0.00275    0.03064    0.05059
  9 Pd    0.01030   -0.07414    0.02954
 10 Au    0.00336    0.00482    0.03140
 11 Pd    0.00026   -0.03190    0.02769
 12 Au    0.00041    0.00116    0.12377
 13 Pd   -0.01950   -0.01772   -0.01430
 14 Pd    0.01186   -0.02194   -0.05887
 15 Pd   -0.00732    0.00955   -0.04850
 16 Pd    0.01321   -0.02526   -0.00612
 17 Pd    0.03541   -0.03336   -0.06854
 18 Pd   -0.02305    0.02254   -0.06134
 19 Au    0.01512   -0.01453   -0.13609
 20 Au    0.00928   -0.06065   -0.02925
 21 Pd    0.04752    0.09733   -0.06549
 22 Pd    0.08727   -0.01589   -0.03651
 23 Pd    0.02767    0.00840   -0.02301
 24 Pd    0.03242    0.03931   -0.03136
 25 Pd    0.05600   -0.04277   -0.03870
 26 Au    0.01101    0.09841   -0.05110
 27 Pd   -0.00766   -0.03767   -0.05367
 28 Au    0.01878    0.01475    0.15747
 29 Pd   -0.00776   -0.01643    0.01526
 30 Pd   -0.01146    0.01922    0.00954
 31 Pd   -0.00161   -0.02196   -0.01423
 32 Pd    0.00606   -0.00782   -0.01492
 33 Pd    0.01612    0.01201   -0.05239
 34 Pd   -0.00235    0.01433   -0.04295
 35 Pd   -0.01170    0.01073   -0.03161
 36 Pd   -0.01488    0.02636    0.03190
 37 Pd   -0.00687   -0.03405    0.06190
 38 Pd   -0.00099    0.02491    0.03139
 39 Pd   -0.01889   -0.06629    0.06572
 40 Pd   -0.01055   -0.05479   -0.00268
 41 Pd   -0.01159    0.00946    0.03398
 42 Pd   -0.00588    0.00193    0.11231
 43 Pd   -0.00127   -0.04939    0.09239
 44 Au   -0.01242   -0.02765    0.06947
 45 Au   -0.00729    0.00549    0.05380
 46 Pd    0.00470   -0.03877   -0.03049
 47 Pd    0.02857   -0.02071   -0.02971
 48 Pd   -0.00493    0.02061    0.00269
 49 Au   -0.00158   -0.01116   -0.13154
 50 Pd    0.01920    0.01018   -0.02370
 51 Pd   -0.03318   -0.01663   -0.05328
 52 Pd   -0.06041    0.04056    0.11343
 53 Pd   -0.04330    0.04219   -0.00885
 54 Au   -0.04264   -0.00409   -0.03165
 55 Pd   -0.02499    0.09921   -0.06028
 56 Pd    0.00057    0.05501   -0.06307
 57 Au    0.00881   -0.01910   -0.00710
 58 Pd   -0.03661    0.07564    0.02428
 59 Au   -0.05551    0.01299    0.03151
 60 Au   -0.02235    0.02762    0.14056
 61 Pd   -0.01819    0.01372   -0.03178
 62 Pd   -0.00613   -0.00080    0.00738
 63 Pd    0.01389    0.01095   -0.00345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690303    0.022425   10.020068    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123566    2.463153   10.026283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533603    0.043495    9.980955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954397    2.466413   10.011745    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373165    3.289230   12.288964    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954276    0.859811   12.296584    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540603    3.282562   12.323748    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104087    0.851562   12.319647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519953    1.647169   14.608762    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946883    4.108213   14.602984    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370161    1.664288   14.623859    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799765    4.091019   14.616904    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213671    4.896717   17.062541    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801887    2.460142   16.958956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378645    4.913411   16.926454    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965998    2.468331   16.950386    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543304    4.910241   10.030618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943349    7.362267   10.002171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356347    4.896659   10.005844    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.760305    7.359343    9.875890    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.191277    8.212751   12.288003    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774741    5.706295   12.306048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365656    8.182229   12.303563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958985    5.727911   12.318593    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367625    6.534326   14.616688    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788308    9.039639   14.640551    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214441    6.542301   14.640559    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625559    9.024800   14.650696    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367716   -0.002067   17.098455    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639476    7.369461   16.966778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540198   -0.011252   16.952973    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784866    7.369743   16.956195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389909    0.035990    9.987335    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797744    2.468927   10.010848    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873591    0.001499   10.008099    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284076    2.465024   10.019596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704620    3.274017   12.303813    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283202    0.834583   12.300171    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217034    3.272593   12.322226    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.819616    0.847917   12.293340    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233672    1.666888   14.614826    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645621    4.071668   14.617449    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704209    1.661846   14.608983    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115037    4.089469   14.602937    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.549865    4.929834   17.029822    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.119579    2.461628   17.026699    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696566    4.919751   16.933123    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268841    2.453490   16.937311    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212719    4.877369   10.012872    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.654677    7.350525    9.851931    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723233    4.886892   10.010212    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151071    7.356715    9.978590    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561965    8.181872   12.280699    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135817    5.712465   12.313324    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066038    8.184696   12.293247    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641671    5.688787   12.307995    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061968    6.521925   14.633871    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482472    9.000504   14.650760    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539444    6.518927   14.606811    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973526    9.012123   14.628670    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697411   -0.007621   17.070364    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959165    7.360012   16.953032    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865972    0.014885   16.978823    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121435    7.357503   16.965939    ( 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 22:17:03  -185.881924  -2.81
iter:   2 22:19:27  -186.201366  -2.99  -2.55
iter:   3 22:21:52  -185.989607c -3.25  -2.42
iter:   4 22:24:22  -185.572988  -4.07  -2.51
iter:   5 22:26:50  -185.569854c -4.72  -3.24
iter:   6 22:29:20  -185.567558c -4.95  -3.30
iter:   7 22:31:45  -185.565642c -5.14  -3.43
iter:   8 22:34:13  -185.565659c -5.50  -3.58
iter:   9 22:36:38  -185.565602c -5.91  -3.66
iter:  10 22:39:05  -185.565046c -5.78  -3.74
iter:  11 22:41:30  -185.566765c -5.90  -3.71
iter:  12 22:43:55  -185.565150c -6.26  -3.78
iter:  13 22:46:23  -185.565130c -6.64  -4.03c
iter:  14 22:48:51  -185.565150c -6.90  -4.08c
iter:  15 22:51:17  -185.565124c -6.97  -4.16c
iter:  16 22:53:43  -185.564895c -6.99  -4.21c
iter:  17 22:56:07  -185.565461c -6.93  -4.28c
iter:  18 22:58:33  -185.564912c -7.08  -4.15c
iter:  19 23:01:02  -185.564965c -7.43c -4.43c

Converged after 19 iterations.

Dipole moment: (-29.275607, -0.089311, -0.042947) |e|*Ang

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

Kinetic:       -336.124612
Potential:      +59.195496
External:        +0.000000
XC:             +97.671922
Entropy (-ST):   -3.577357
Local:           -4.519092
--------------------------
Free energy:   -187.353643
Extrapolated:  -185.564965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46311    1.44564
  0   478     -0.45633    1.41805
  0   479     -0.45046    1.39354
  0   480     -0.42702    1.29021

  1   477     -0.40978    1.20946
  1   478     -0.39672    1.14622
  1   479     -0.38316    1.07932
  1   480     -0.35920    0.95973


Fermi level: -0.36726

No gap

Forces in eV/Ang:
  0 Pd    0.00633   -0.01791   -0.00503
  1 Pd    0.00703   -0.00559   -0.02470
  2 Pd    0.00547   -0.01965   -0.03375
  3 Pd    0.00353   -0.01066   -0.03765
  4 Pd    0.02984   -0.01145    0.05323
  5 Pd   -0.01630   -0.03849    0.02501
  6 Pd   -0.00403   -0.01616    0.03062
  7 Pd    0.03708   -0.05116    0.04402
  8 Pd    0.01303   -0.03947    0.02762
  9 Pd    0.01562    0.00191    0.01768
 10 Au   -0.01231   -0.02636    0.02060
 11 Pd    0.01669    0.01702    0.00563
 12 Au    0.00379    0.00529    0.03427
 13 Pd    0.00396   -0.00319    0.00544
 14 Pd   -0.00441   -0.00488   -0.03600
 15 Pd   -0.01274   -0.01247   -0.00779
 16 Pd    0.00048    0.00199   -0.02708
 17 Pd    0.00808    0.00995   -0.02637
 18 Pd    0.01280    0.01075   -0.04938
 19 Au    0.01685    0.00557   -0.09208
 20 Au    0.00974    0.01008   -0.01915
 21 Pd    0.01729    0.03122   -0.03895
 22 Pd    0.01118    0.00771   -0.01372
 23 Pd    0.01161    0.03115    0.02005
 24 Pd    0.00268    0.02652   -0.04431
 25 Pd    0.03509   -0.01393   -0.02148
 26 Au    0.01337    0.03110   -0.01077
 27 Pd   -0.01269   -0.00628   -0.00714
 28 Au   -0.01473   -0.01819    0.05046
 29 Pd    0.00546    0.00704   -0.00954
 30 Pd    0.00094    0.00679   -0.00998
 31 Pd   -0.00662    0.00289   -0.01563
 32 Pd    0.00154   -0.00797   -0.00923
 33 Pd   -0.00582   -0.00431   -0.01081
 34 Pd   -0.00423   -0.00919   -0.00908
 35 Pd   -0.00255   -0.00250   -0.01901
 36 Pd   -0.01751    0.01900    0.07488
 37 Pd    0.01510   -0.03269    0.04775
 38 Pd   -0.00892    0.02512    0.02527
 39 Pd   -0.03304   -0.04105    0.00864
 40 Pd   -0.00897   -0.01439    0.01106
 41 Pd   -0.03047    0.05113    0.00407
 42 Pd    0.00260   -0.03559    0.06830
 43 Pd   -0.00481    0.01703    0.04254
 44 Au    0.00688    0.00766    0.01947
 45 Au    0.00612   -0.02307    0.05083
 46 Pd   -0.00441   -0.00479   -0.01347
 47 Pd   -0.00420    0.00007    0.00553
 48 Pd   -0.00225    0.02535   -0.02163
 49 Au    0.00339    0.00687   -0.08582
 50 Pd   -0.00490    0.02125   -0.03579
 51 Pd   -0.01574    0.01214   -0.02479
 52 Pd   -0.01975    0.01132    0.03309
 53 Pd   -0.02073    0.02622    0.02842
 54 Au   -0.00295    0.01480   -0.03822
 55 Pd   -0.00902    0.04328   -0.03722
 56 Pd   -0.00255    0.03467   -0.03598
 57 Au   -0.06261   -0.02682    0.01577
 58 Pd   -0.00818    0.01240    0.02658
 59 Au    0.04159   -0.01076    0.00487
 60 Au    0.01292   -0.01518    0.05456
 61 Pd   -0.00560   -0.00664   -0.02064
 62 Pd   -0.01286   -0.00475    0.02909
 63 Pd   -0.00831    0.00297   -0.00869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690738    0.021807   10.022350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125986    2.463929   10.025097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533361    0.043006    9.972589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953169    2.467575   10.004651    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377019    3.288413   12.295306    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953103    0.855161   12.298600    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540800    3.281276   12.329001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107441    0.845337   12.325944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518769    1.644819   14.614769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945779    4.107845   14.605078    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369258    1.657225   14.630094    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805384    4.093914   14.619204    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214020    4.896749   17.083948    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801449    2.458389   16.959484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379144    4.911402   16.914942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964293    2.467998   16.946280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544515    4.908769   10.030190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944311    7.361030    9.995441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354618    4.896997    9.996402    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.761974    7.358660    9.843889    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.192814    8.210769   12.272004    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777996    5.714495   12.294136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371217    8.180836   12.296238    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961839    5.732324   12.319925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368926    6.538444   14.607379    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791119    9.040454   14.639947    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216967    6.545904   14.639898    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627197    9.025807   14.650823    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.366350   -0.003460   17.127204    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640192    7.368784   16.967597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539492   -0.010127   16.951915    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782712    7.368403   16.953032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.391351    0.037847    9.984122    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797755    2.470542   10.008024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874045    0.000860   10.005501    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283329    2.466031   10.017927    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702084    3.276970   12.312979    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285067    0.829923   12.307811    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215583    3.276661   12.327339    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.816204    0.841804   12.296323    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232442    1.663311   14.614780    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639671    4.079242   14.620335    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705690    1.656943   14.624815    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115638    4.088348   14.613345    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550783    4.930230   17.043433    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.120061    2.459285   17.043770    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695713    4.917192   16.927070    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268863    2.451750   16.934904    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211676    4.878731   10.011608    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655526    7.349754    9.819413    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726063    4.887228   10.005087    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150536    7.355940    9.970022    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559020    8.184173   12.285721    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132625    5.716413   12.315551    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.061263    8.185398   12.281051    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639287    5.698399   12.296846    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061548    6.526543   14.625772    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472028    8.998909   14.657564    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537161    6.518770   14.610033    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.980657    9.012939   14.633728    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697422   -0.009219   17.096382    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957549    7.359026   16.947863    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863573    0.015463   16.985519    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121037    7.357225   16.966159    ( 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 23:04:35  -186.086214  -2.72
iter:   2 23:07:01  -188.517372  -2.64  -2.45
iter:   3 23:09:26  -185.790455  -2.97  -2.12
iter:   4 23:11:55  -185.594167  -3.86  -2.70
iter:   5 23:14:22  -185.590863c -4.38  -3.17
iter:   6 23:16:52  -185.584037c -4.92  -3.14
iter:   7 23:19:18  -185.582416c -4.92  -3.34
iter:   8 23:21:47  -185.581196c -5.26  -3.50
iter:   9 23:24:12  -185.581682c -5.77  -3.58
iter:  10 23:26:39  -185.580663c -5.96  -3.64
iter:  11 23:29:10  -185.581159c -5.57  -3.63
iter:  12 23:31:32  -185.580211c -6.15  -3.92
iter:  13 23:33:55  -185.580828c -6.39  -3.97
iter:  14 23:36:22  -185.580372c -6.61  -4.03c
iter:  15 23:38:48  -185.580779c -6.54  -4.20c
iter:  16 23:41:17  -185.580164c -6.78  -4.10c
iter:  17 23:43:43  -185.580275c -6.95  -4.41c
iter:  18 23:46:12  -185.580124c -7.30  -4.47c
iter:  19 23:48:35  -185.580246c -7.69c -4.63c

Converged after 19 iterations.

Dipole moment: (-28.521573, -0.406519, -0.042976) |e|*Ang

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

Kinetic:       -340.276517
Potential:      +62.543896
External:        +0.000000
XC:             +98.461887
Entropy (-ST):   -3.571601
Local:           -4.523711
--------------------------
Free energy:   -187.366047
Extrapolated:  -185.580246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46642    1.44341
  0   478     -0.46117    1.42204
  0   479     -0.45452    1.39437
  0   480     -0.43122    1.29170

  1   477     -0.41385    1.21042
  1   478     -0.40048    1.14571
  1   479     -0.38593    1.07387
  1   480     -0.36252    0.95698


Fermi level: -0.37113

No gap

Forces in eV/Ang:
  0 Pd    0.00712   -0.00629   -0.01028
  1 Pd   -0.01372   -0.01163    0.02383
  2 Pd    0.01117   -0.01029   -0.02649
  3 Pd    0.01795   -0.01640    0.02009
  4 Pd    0.00372    0.00057    0.00308
  5 Pd   -0.01821    0.01157   -0.00284
  6 Pd   -0.00808   -0.00484    0.00539
  7 Pd    0.01261    0.01288    0.01073
  8 Pd    0.01636   -0.01589    0.01051
  9 Pd    0.02645    0.00441    0.00170
 10 Au   -0.00149    0.03132    0.00767
 11 Pd   -0.01925    0.00989   -0.00444
 12 Au   -0.00177    0.01014   -0.02905
 13 Pd    0.00628    0.00177    0.00701
 14 Pd   -0.00256    0.00662   -0.00450
 15 Pd   -0.00522   -0.01511    0.02386
 16 Pd   -0.00437    0.01348    0.00085
 17 Pd   -0.00389    0.01619    0.00543
 18 Pd    0.01745    0.00283   -0.00683
 19 Au    0.00499    0.01189   -0.03677
 20 Au    0.00509    0.00253    0.00807
 21 Pd   -0.00412   -0.00542   -0.01080
 22 Pd   -0.01758    0.01354   -0.01331
 23 Pd   -0.01585   -0.00335   -0.01272
 24 Pd    0.01633    0.00063   -0.02720
 25 Pd    0.03539   -0.03830   -0.01369
 26 Au   -0.00480    0.02508   -0.02565
 27 Pd   -0.03760   -0.02726   -0.00944
 28 Au   -0.01623   -0.01301   -0.01209
 29 Pd    0.00225    0.00665   -0.01315
 30 Pd    0.00790   -0.01269    0.00959
 31 Pd    0.00055    0.00410   -0.01176
 32 Pd   -0.00730   -0.00544   -0.02177
 33 Pd   -0.00947   -0.01135    0.02707
 34 Pd   -0.00245   -0.00715    0.01834
 35 Pd    0.00947   -0.00854    0.03014
 36 Pd   -0.00297   -0.00857    0.04114
 37 Pd    0.01164    0.01288    0.00922
 38 Pd    0.00632   -0.00719   -0.01534
 39 Pd   -0.00791   -0.00035   -0.01022
 40 Pd   -0.00518   -0.01245    0.01822
 41 Pd    0.00489    0.01517   -0.00925
 42 Pd   -0.00313    0.01308    0.02050
 43 Pd   -0.01422    0.01700    0.01183
 44 Au   -0.00302   -0.00326   -0.01654
 45 Au    0.00300   -0.00626    0.02863
 46 Pd    0.00052    0.00970    0.00996
 47 Pd   -0.01230    0.00734    0.02801
 48 Pd    0.00678    0.01377   -0.04330
 49 Au    0.00863    0.01354   -0.03690
 50 Pd   -0.01347    0.01339   -0.01086
 51 Pd   -0.00042    0.01339    0.00010
 52 Pd   -0.00061   -0.00585    0.00411
 53 Pd    0.01043   -0.00973    0.00372
 54 Au    0.01633    0.00615   -0.01809
 55 Pd    0.00427    0.00325   -0.01574
 56 Pd   -0.01516    0.00665   -0.01372
 57 Au    0.02687   -0.01991    0.00360
 58 Pd    0.00391    0.01521    0.01853
 59 Au   -0.03119   -0.01351    0.00854
 60 Au    0.00522   -0.02620   -0.00578
 61 Pd    0.00371   -0.00019   -0.00067
 62 Pd   -0.00232   -0.01710    0.00023
 63 Pd   -0.01547   -0.00420    0.00242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691609    0.021095   10.021773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124940    2.462919   10.027659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534479    0.041662    9.968379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954810    2.466213   10.005629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377911    3.288385   12.296379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951194    0.855550   12.298465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540026    3.280684   12.330306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109091    0.845857   12.327859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520115    1.643149   14.617255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948041    4.108228   14.605793    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369221    1.658730   14.632372    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804557    4.095622   14.619437    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213854    4.897975   17.084588    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801877    2.458137   16.960199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379077    4.911713   16.912327    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963441    2.466387   16.947959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544312    4.909872   10.030436    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.944076    7.362397    9.994811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356019    4.897313    9.994111    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.763055    7.359824    9.834489    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.193895    8.210065   12.268896    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778259    5.715721   12.290624    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370625    8.181856   12.293169    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960608    5.732588   12.318491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371067    6.539245   14.603006    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794866    9.036629   14.638853    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.216857    6.548780   14.637249    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624082    9.023238   14.649958    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364612   -0.004860   17.130943    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640463    7.369207   16.966388    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540139   -0.011237   16.952821    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782435    7.368464   16.951137    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390768    0.037559    9.981219    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796802    2.469718   10.010387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873912    0.000053   10.006948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284223    2.465337   10.021004    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701439    3.276416   12.318458    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286552    0.830610   12.309993    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216021    3.276471   12.326433    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.814864    0.840734   12.296031    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231497    1.660991   14.616736    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.639005    4.082238   14.620238    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705736    1.657418   14.630192    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114490    4.089659   14.616904    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550463    4.929681   17.044027    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.120425    2.458391   17.049642    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695682    4.917631   16.926960    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267752    2.452127   16.937342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212193    4.880457   10.006872    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.656351    7.351150    9.809998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.725247    4.888600   10.003166    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150417    7.357113    9.968480    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558433    8.183960   12.287014    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133234    5.716070   12.315996    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.061578    8.186010   12.276706    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639210    5.700937   12.292945    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059698    6.528066   14.622890    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.473123    8.997137   14.659450    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537212    6.520286   14.612664    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.978385    9.011932   14.636072    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.697802   -0.012159   17.100302    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957645    7.358995   16.946782    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862907    0.013699   16.986457    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119393    7.356775   16.966509    ( 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 23:52:04  -185.727341  -3.56
iter:   2 23:54:29  -187.441630  -3.00  -2.71
iter:   3 23:56:54  -185.611171  -3.40  -2.20
iter:   4 23:59:17  -185.586244  -4.40  -3.15
iter:   5 00:01:36  -185.584798c -5.09  -3.63
iter:   6 00:03:52  -185.584270c -5.71  -3.63
iter:   7 00:06:18  -185.584127c -5.84  -3.76
iter:   8 00:08:42  -185.583894c -6.14  -3.96
iter:   9 00:11:04  -185.584009c -6.64  -4.05c
iter:  10 00:13:27  -185.583710c -6.76  -4.12c
iter:  11 00:15:49  -185.584029c -6.56  -4.18c
iter:  12 00:18:13  -185.583579c -6.95  -4.32c
iter:  13 00:20:38  -185.583917c -7.13  -4.34c
iter:  14 00:23:02  -185.583793c -7.63c -4.41c

Converged after 14 iterations.

Dipole moment: (-28.232680, 0.003801, -0.042585) |e|*Ang

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

Kinetic:       -341.442610
Potential:      +63.514500
External:        +0.000000
XC:             +98.656954
Entropy (-ST):   -3.570603
Local:           -4.527335
--------------------------
Free energy:   -187.369095
Extrapolated:  -185.583793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46725    1.44293
  0   478     -0.46228    1.42273
  0   479     -0.45543    1.39419
  0   480     -0.43215    1.29163

  1   477     -0.41475    1.21019
  1   478     -0.40137    1.14540
  1   479     -0.38654    1.07217
  1   480     -0.36357    0.95746


Fermi level: -0.37208

No gap

Forces in eV/Ang:
  0 Pd    0.00638    0.00135   -0.00475
  1 Pd   -0.00678    0.00361    0.02392
  2 Pd   -0.00069   -0.00090    0.00165
  3 Pd   -0.00049    0.00342    0.02226
  4 Pd   -0.00563    0.00953   -0.00628
  5 Pd   -0.00119    0.00437    0.00802
  6 Pd   -0.00388    0.00930    0.00721
  7 Pd   -0.00286    0.00131    0.00920
  8 Pd   -0.00405    0.00735    0.00837
  9 Pd   -0.00609    0.00941   -0.00290
 10 Au    0.00165   -0.00231   -0.00786
 11 Pd    0.00304   -0.00150   -0.01250
 12 Au   -0.00321    0.00673   -0.04215
 13 Pd    0.00587    0.00205    0.00716
 14 Pd   -0.00434    0.01027    0.01030
 15 Pd   -0.00349   -0.00299    0.02210
 16 Pd   -0.00553   -0.00648    0.00367
 17 Pd    0.00891    0.00481    0.01036
 18 Pd    0.00808    0.00674    0.01220
 19 Au    0.00004    0.00496    0.00338
 20 Au   -0.00762    0.00544   -0.02561
 21 Pd   -0.00140   -0.01151   -0.01437
 22 Pd   -0.00316    0.01295    0.00304
 23 Pd   -0.00787   -0.01222   -0.00560
 24 Pd   -0.00722   -0.00318   -0.01134
 25 Pd   -0.02621    0.01046   -0.01377
 26 Au   -0.00295   -0.01944   -0.02125
 27 Pd    0.01587    0.01091   -0.01954
 28 Au   -0.00017   -0.00272   -0.02995
 29 Pd   -0.00164   -0.00657   -0.00581
 30 Pd   -0.00691   -0.00283    0.01014
 31 Pd    0.00003   -0.00694   -0.00043
 32 Pd   -0.00366   -0.00008   -0.01523
 33 Pd    0.00318   -0.00537    0.01882
 34 Pd    0.00401    0.00727    0.01537
 35 Pd    0.00848   -0.00260    0.02435
 36 Pd    0.00466    0.00587    0.00685
 37 Pd    0.00713    0.00637    0.01285
 38 Pd    0.00347    0.00427   -0.00117
 39 Pd   -0.00352    0.00844    0.01384
 40 Pd    0.00415    0.02098    0.00481
 41 Pd   -0.00191   -0.01332   -0.00423
 42 Pd    0.00315   -0.00058    0.00917
 43 Pd    0.00402    0.00081    0.00057
 44 Au    0.00178   -0.00512   -0.02207
 45 Au   -0.00641   -0.01046    0.00482
 46 Pd   -0.00353    0.00433    0.00998
 47 Pd   -0.00227    0.00244    0.01418
 48 Pd    0.00785    0.00750   -0.01796
 49 Au    0.00175    0.00250   -0.00569
 50 Pd   -0.00550   -0.00098    0.00964
 51 Pd   -0.00039   -0.00099    0.00688
 52 Pd    0.00626   -0.00782   -0.00227
 53 Pd    0.00400   -0.01585    0.00288
 54 Au    0.00865    0.00709    0.00739
 55 Pd    0.00118   -0.01697   -0.01162
 56 Pd    0.00013   -0.00465   -0.00691
 57 Au   -0.01879    0.00463   -0.01768
 58 Pd    0.00660   -0.02125   -0.00041
 59 Au    0.02251    0.00519   -0.01293
 60 Au    0.00555   -0.00127   -0.02862
 61 Pd    0.00740   -0.01618    0.01340
 62 Pd   -0.00103   -0.00073    0.00932
 63 Pd   -0.01074   -0.00964    0.01072

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.822    58.822   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    243.695   243.695   1.1% |
Hamiltonian:                                33.478     0.310   0.0% |
 Atomic:                                     3.386     1.756   0.0% |
  XC Correction:                             1.630     1.630   0.0% |
 Calculate atomic Hamiltonians:             22.254    22.254   0.1% |
 Communicate:                                0.158     0.158   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 7.284     7.284   0.0% |
LCAO initialization:                       245.743     0.376   0.0% |
 LCAO eigensolver:                           9.989     0.003   0.0% |
  Calculate projections:                     0.117     0.117   0.0% |
  DenseAtomicCorrection:                     0.090     0.090   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.229     1.229   0.0% |
  Potential matrix:                          8.446     8.446   0.0% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             233.135   233.135   1.1% |
 Set positions (LCAO WFS):                   2.244     0.529   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.265     1.265   0.0% |
  ST tci:                                    0.360     0.360   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                1.327     1.327   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               20672.534  1826.755   8.6% |--|
 Davidson:                               16644.768  3241.545  15.2% |-----|
  Apply H:                                1461.382  1436.971   6.7% |--|
   HMM T:                                   24.411    24.411   0.1% |
  Subspace diag:                          2647.971     0.042   0.0% |
   calc_h_matrix:                         1860.743   481.474   2.3% ||
    Apply H:                              1379.269  1352.198   6.3% |--|
     HMM T:                                 27.071    27.071   0.1% |
   diagonalize:                             68.103    68.103   0.3% |
   rotate_psi:                             719.083   719.083   3.4% ||
  calc. matrices:                         5736.109  2980.245  14.0% |-----|
   Apply H:                               2755.864  2704.304  12.7% |----|
    HMM T:                                  51.560    51.560   0.2% |
  diagonalize:                            2115.099  2115.099   9.9% |---|
  rotate_psi:                             1442.663  1442.663   6.8% |--|
 Density:                                 1437.532     0.007   0.0% |
  Atomic density matrices:                   2.838     2.838   0.0% |
  Mix:                                     562.189   562.189   2.6% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          872.335   872.328   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              695.458     2.696   0.0% |
  Atomic:                                   82.489    47.668   0.2% |
   XC Correction:                           34.821    34.821   0.2% |
  Calculate atomic Hamiltonians:           462.119   462.119   2.2% ||
  Communicate:                               0.984     0.984   0.0% |
  Poisson:                                   1.521     1.521   0.0% |
  XC 3D grid:                              145.648   145.648   0.7% |
 Orthonormalize:                            68.021     0.003   0.0% |
  calc_s_matrix:                            11.937    11.937   0.1% |
  inverse-cholesky:                          1.472     1.472   0.0% |
  projections:                              36.878    36.878   0.2% |
  rotate_psi_s:                             17.731    17.731   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      91.816    91.816   0.4% |
-------------------------------------------------------------------
Total:                                             21347.490 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:23:43 2023
