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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 18:13:51 2023
Arch:   x86_64
Pid:    88926
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: 251.85 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     Pd    PPd    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Pd    PAu    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    AAu    PPd    Au                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    AAu    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 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 Au    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 Au     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 Au     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 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 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 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 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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:20:58  -240.326877
iter:   2 18:23:22  -223.941917  -1.31  -1.20
iter:   3 18:25:47  -237.596133  -1.31  -1.27
iter:   4 18:28:16  -211.045847  -1.13  -1.25
iter:   5 18:30:45  -200.970563  -0.80  -1.40
iter:   6 18:33:15  -192.784826  -1.85  -1.72
iter:   7 18:35:40  -188.308950  -2.03  -1.80
iter:   8 18:38:03  -187.005006  -2.42  -1.85
iter:   9 18:40:39  -185.965506  -2.10  -1.93
iter:  10 18:43:44  -185.867853  -2.64  -2.10
iter:  11 18:46:05  -185.941280c -3.13  -2.17
iter:  12 18:48:41  -187.161767  -2.84  -2.22
iter:  13 18:51:17  -185.402089  -2.99  -2.13
iter:  14 18:53:48  -185.312965  -3.35  -2.45
iter:  15 18:56:20  -185.245091c -3.63  -2.58
iter:  16 18:58:55  -185.221175c -4.08  -2.71
iter:  17 19:01:28  -185.222351c -4.11  -2.78
iter:  18 19:04:01  -185.352534c -3.93  -2.82
iter:  19 19:06:35  -185.185749c -4.13  -2.66
iter:  20 19:09:12  -185.183291c -4.50  -3.02
iter:  21 19:11:55  -185.178517c -4.86  -3.09
iter:  22 19:14:39  -185.177592c -5.23  -3.15
iter:  23 19:17:28  -185.176768c -5.22  -3.18
iter:  24 19:20:00  -185.190142c -4.90  -3.20
iter:  25 19:22:30  -185.175416c -5.26  -3.10
iter:  26 19:25:11  -185.175377c -5.66  -3.24
iter:  27 19:27:55  -185.174735c -5.56  -3.30
iter:  28 19:30:29  -185.175529c -5.56  -3.36
iter:  29 19:33:04  -185.174864c -5.80  -3.44
iter:  30 19:35:43  -185.176657c -5.86  -3.50
iter:  31 19:38:23  -185.175058c -5.82  -3.48
iter:  32 19:40:49  -185.174836c -5.89  -3.51
iter:  33 19:43:10  -185.174436c -6.14  -3.67
iter:  34 19:45:33  -185.174538c -6.26  -3.75
iter:  35 19:48:07  -185.174322c -6.66  -3.81
iter:  36 19:50:43  -185.174633c -6.52  -3.83
iter:  37 19:53:17  -185.174119c -6.71  -3.84
iter:  38 19:55:55  -185.174079c -6.89  -3.88
iter:  39 19:58:32  -185.173872c -6.98  -3.96
iter:  40 20:01:09  -185.173808c -7.04  -4.01c
iter:  41 20:03:44  -185.173596c -6.98  -4.07c
iter:  42 20:06:19  -185.173719c -6.91  -4.08c
iter:  43 20:08:52  -185.173401c -7.21  -4.07c
iter:  44 20:11:29  -185.173409c -7.58c -4.16c

Converged after 44 iterations.

Dipole moment: (-27.804549, -0.230866, 0.004437) |e|*Ang

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

Kinetic:       -320.460167
Potential:      +47.362611
External:        +0.000000
XC:             +94.112247
Entropy (-ST):   -3.555365
Local:           -4.410418
--------------------------
Free energy:   -186.951092
Extrapolated:  -185.173409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45367    1.46167
  0   478     -0.44035    1.40767
  0   479     -0.42273    1.33170
  0   480     -0.40351    1.24362

  1   477     -0.38868    1.17273
  1   478     -0.38372    1.14854
  1   479     -0.36969    1.07934
  1   480     -0.34625    0.96233


Fermi level: -0.35379

No gap

Forces in eV/Ang:
  0 Pd   -0.00043   -0.00547    0.06441
  1 Pd   -0.29165    0.08354   -0.07187
  2 Au   -0.09705   -0.19852   -0.45959
  3 Au    0.10719   -0.06722   -0.67316
  4 Pd    0.28725    0.04215    0.21890
  5 Pd   -0.05376   -0.16440    0.08240
  6 Au   -0.31257   -0.07976    0.24603
  7 Pd   -0.24159   -0.07075    0.21814
  8 Pd   -0.30206    0.20405   -0.09656
  9 Pd   -0.04840    0.12387    0.22349
 10 Au   -0.12856    0.36814   -0.25762
 11 Pd    0.09661    0.25385   -0.14791
 12 Pd    0.06634    0.12118   -0.09474
 13 Au    0.22152    0.23813    0.63594
 14 Pd   -0.05385    0.15597   -0.07649
 15 Pd   -0.21616    0.27507    0.12082
 16 Pd   -0.28996    0.17190   -0.20738
 17 Pd   -0.00121    0.08916   -0.07057
 18 Au    0.23854    0.11161   -0.64908
 19 Pd   -0.02602    0.02448    0.03181
 20 Pd   -0.16550   -0.02672    0.06862
 21 Pd    0.11377    0.05795    0.20907
 22 Pd    0.07383    0.13940    0.10828
 23 Au   -0.03854    0.32292    0.23679
 24 Pd    0.08111    0.04312    0.07948
 25 Pd   -0.29870   -0.05952   -0.22950
 26 Pd   -0.14202   -0.13157    0.09086
 27 Au   -0.12891   -0.38628   -0.41866
 28 Au    0.22006   -0.25482    0.86316
 29 Pd   -0.00313   -0.31369    0.07870
 30 Au   -0.33722    0.05175    0.66794
 31 Pd   -0.08277   -0.12391   -0.04636
 32 Pd   -0.01061   -0.16790   -0.10149
 33 Pd    0.12633    0.10189   -0.10343
 34 Au    0.13002   -0.07330   -0.58489
 35 Pd    0.10105    0.09813    0.07552
 36 Pd   -0.07893   -0.15594    0.09304
 37 Pd    0.29486    0.04761    0.23332
 38 Pd    0.03318    0.03902    0.09145
 39 Au    0.00369    0.01452    0.03890
 40 Pd    0.39466    0.00151   -0.09616
 41 Pd    0.02562   -0.06673    0.06104
 42 Pd   -0.04025    0.01218   -0.03712
 43 Pd   -0.07322    0.01623    0.12795
 44 Pd   -0.00128   -0.00707   -0.13156
 45 Pd   -0.07381    0.10694   -0.08918
 46 Pd   -0.02498    0.01120   -0.13341
 47 Pd    0.15068   -0.01470   -0.08288
 48 Pd    0.06090   -0.04762   -0.03442
 49 Pd    0.07864   -0.03017   -0.03237
 50 Pd    0.06523   -0.04179   -0.01634
 51 Pd   -0.04627   -0.11959    0.04181
 52 Pd    0.02400   -0.11969    0.21227
 53 Pd   -0.09153    0.14252    0.07680
 54 Pd    0.05576   -0.09298   -0.07895
 55 Au   -0.00260   -0.02155   -0.00662
 56 Pd    0.15768   -0.14445    0.06923
 57 Pd    0.37370   -0.33307   -0.08155
 58 Pd   -0.08088    0.05694    0.13068
 59 Pd    0.02540    0.01855   -0.05140
 60 Pd   -0.13056    0.01341   -0.08899
 61 Pd   -0.00271    0.00739   -0.12244
 62 Pd    0.21392   -0.12864   -0.04748
 63 Pd    0.08303   -0.11833   -0.05002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702229   -0.000547   10.006441    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091871    2.465726    9.992813    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530095   -0.019852    9.954041    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969284    2.450650    9.932684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.406054    3.280711   12.338723    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953189    0.802684   12.325073    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.508543    3.268520   12.341435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096877    0.812049   12.338647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.509595    1.658653   14.624009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953725    4.108007   14.656014    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364473    1.675062   14.607903    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805755    4.121005   14.618874    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221492    4.926863   16.941024    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.818246    2.481185   17.014092    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371944    4.930341   16.942849    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936949    2.484879   16.962580    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.510804    4.931934    9.979262    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958444    7.381032    9.992943    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.401184    4.925905    9.935092    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793492    7.374564   10.003181    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198308    8.188569   12.323694    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807471    5.739663   12.337739    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384712    8.205180   12.327661    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.954711    5.766160   12.340511    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385441    6.557304   14.641613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.766224    9.004412   14.610715    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200656    6.539835   14.642752    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620732    8.971736   14.591799    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.399335   -0.025482   17.036814    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633310    7.340747   16.958368    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506079    0.005175   17.017291    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787817    7.359725   16.945861    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376268   -0.016790    9.989851    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808727    2.467561    9.989657    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877745   -0.007330    9.941511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293612    2.467185   10.007552    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694379    3.260902   12.326137    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.312993    0.823885   12.340164    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218176    3.280398   12.325977    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796463    0.820576   12.320722    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.254324    1.638399   14.624049    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636185    4.088947   14.639770    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698247    1.639466   14.629953    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113714    4.097243   14.646460    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539673    4.914037   16.937342    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113655    2.468066   16.941580    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699774    4.915864   16.937157    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298576    2.455902   16.942209    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220949    4.909982    9.996558    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641486    7.369099    9.996763    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708795    4.910565    9.998366    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116409    7.360157   10.004181    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542201    8.179271   12.338060    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111883    5.748120   12.324512    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057963    8.181942   12.308938    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633362    5.731714   12.316171    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068155    6.538548   14.640588    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.508522    8.977057   14.625511    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531713    6.558686   14.646733    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961105    9.012219   14.628526    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689216    0.001341   16.941599    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958294    7.372855   16.938254    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.886135   -0.012864   16.945750    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129339    7.360283   16.945496    ( 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 20:15:19  -197.251140  -1.40
iter:   2 20:17:49  -215.203196  -1.45  -1.79
iter:   3 20:20:19  -187.744404  -1.90  -1.62
iter:   4 20:22:51  -186.150530  -2.72  -2.15
iter:   5 20:25:22  -186.008855  -3.05  -2.40
iter:   6 20:27:50  -185.709139c -3.30  -2.39
iter:   7 20:30:20  -185.614467c -3.46  -2.59
iter:   8 20:32:52  -185.553407c -3.67  -2.68
iter:   9 20:35:25  -185.549702c -4.07  -2.88
iter:  10 20:37:57  -185.539472c -4.43  -2.93
iter:  11 20:40:28  -185.539715c -4.89  -3.04
iter:  12 20:43:00  -185.530015c -4.76  -3.04
iter:  13 20:45:32  -185.532134c -4.86  -3.15
iter:  14 20:48:03  -185.527436c -4.84  -3.20
iter:  15 20:50:36  -185.525363c -5.41  -3.29
iter:  16 20:53:06  -185.528166c -5.36  -3.39
iter:  17 20:55:35  -185.526696c -5.40  -3.31
iter:  18 20:58:01  -185.525140c -5.49  -3.49
iter:  19 21:00:25  -185.524613c -5.56  -3.50
iter:  20 21:02:56  -185.524352c -5.96  -3.71
iter:  21 21:05:30  -185.523783c -6.08  -3.70
iter:  22 21:08:05  -185.523930c -6.24  -3.85
iter:  23 21:10:41  -185.524577c -6.02  -3.86
iter:  24 21:13:17  -185.523804c -6.51  -3.89
iter:  25 21:15:49  -185.523964c -6.81  -4.06c
iter:  26 21:18:21  -185.523931c -7.04  -4.11c
iter:  27 21:20:55  -185.524018c -6.92  -4.14c
iter:  28 21:23:28  -185.524068c -7.00  -4.19c
iter:  29 21:26:01  -185.524271c -7.23  -4.28c
iter:  30 21:28:33  -185.524047c -7.29  -4.27c
iter:  31 21:31:06  -185.524195c -7.35  -4.32c
iter:  32 21:33:40  -185.524183c -7.40c -4.50c

Converged after 32 iterations.

Dipole moment: (-31.222706, 2.409898, 0.008807) |e|*Ang

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

Kinetic:       -327.808991
Potential:      +52.305386
External:        +0.000000
XC:             +96.208101
Entropy (-ST):   -3.562946
Local:           -4.447206
--------------------------
Free energy:   -187.305656
Extrapolated:  -185.524183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45752    1.44640
  0   478     -0.44573    1.39796
  0   479     -0.43128    1.33545
  0   480     -0.40923    1.23429

  1   477     -0.39679    1.17474
  1   478     -0.39004    1.14180
  1   479     -0.37986    1.09162
  1   480     -0.35293    0.95726


Fermi level: -0.36148

No gap

Forces in eV/Ang:
  0 Pd   -0.00485    0.01288    0.06010
  1 Pd   -0.04586   -0.00521    0.01477
  2 Au   -0.04607    0.00668   -0.16507
  3 Au   -0.01891    0.04431   -0.16670
  4 Pd   -0.07949    0.21111   -0.23265
  5 Pd   -0.13391    0.00652   -0.22457
  6 Au    0.10750    0.05379   -0.20104
  7 Pd    0.02310   -0.05616   -0.07030
  8 Pd   -0.07739   -0.12323    0.16104
  9 Pd   -0.04234    0.14347    0.04489
 10 Au    0.02221   -0.12047    0.41690
 11 Pd    0.06999    0.00569    0.10535
 12 Pd    0.02798    0.03267   -0.04364
 13 Au    0.02049    0.01313    0.16563
 14 Pd    0.00098    0.05705   -0.03801
 15 Pd   -0.01731   -0.01244    0.02319
 16 Pd   -0.01643    0.01973    0.01920
 17 Pd    0.00796    0.00632    0.01220
 18 Au   -0.02784    0.04091   -0.18131
 19 Pd   -0.01261   -0.01981    0.06530
 20 Pd   -0.11008   -0.01909   -0.14413
 21 Pd   -0.05126    0.03643   -0.06536
 22 Pd   -0.01564    0.00279   -0.04016
 23 Au    0.07345   -0.10318   -0.11858
 24 Pd   -0.01443    0.04362    0.03892
 25 Pd   -0.03435    0.01808    0.09296
 26 Pd   -0.00252   -0.04444    0.05942
 27 Au    0.03310    0.05336    0.30947
 28 Au   -0.02623   -0.00310    0.15889
 29 Pd   -0.01330   -0.03111   -0.01403
 30 Au    0.01317   -0.02980    0.15055
 31 Pd   -0.02854   -0.00113   -0.03242
 32 Pd    0.02763   -0.06142   -0.03184
 33 Pd    0.07926    0.00264   -0.02209
 34 Au    0.03243    0.00242   -0.17342
 35 Pd    0.00350    0.01555    0.08380
 36 Pd   -0.07050    0.01524    0.06383
 37 Pd   -0.04225   -0.05751   -0.06208
 38 Pd    0.05141   -0.00671    0.00823
 39 Au    0.15537   -0.10359   -0.14382
 40 Pd   -0.01420    0.02457    0.08463
 41 Pd    0.02113    0.00484    0.01351
 42 Pd    0.02501    0.02266    0.07582
 43 Pd   -0.07903    0.06003    0.05064
 44 Pd   -0.03104    0.03269   -0.03227
 45 Pd   -0.06377    0.05257   -0.03521
 46 Pd   -0.01010   -0.00972   -0.03817
 47 Pd    0.07994   -0.00414   -0.02891
 48 Pd    0.06273   -0.00146    0.00908
 49 Pd    0.01661   -0.04473   -0.00042
 50 Pd    0.00768   -0.01820    0.02511
 51 Pd    0.00726   -0.01901    0.03726
 52 Pd    0.03371    0.12456   -0.07785
 53 Pd   -0.02354   -0.01809    0.04439
 54 Pd    0.04651   -0.03777   -0.08763
 55 Au    0.01336   -0.00890    0.02072
 56 Pd    0.01168   -0.08243    0.02745
 57 Pd   -0.03571    0.05152    0.09730
 58 Pd    0.01778   -0.05309    0.09422
 59 Pd    0.04051   -0.03251   -0.02405
 60 Pd   -0.06056   -0.00344   -0.08725
 61 Pd    0.00568    0.00644   -0.08296
 62 Pd    0.06890   -0.01557   -0.05714
 63 Pd    0.03676   -0.07808    0.01752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701712    0.000704   10.013914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.081754    2.466701    9.993053    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523499   -0.022765    9.928370    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969253    2.454072    9.902954    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402949    3.303610   12.318318    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938172    0.800375   12.303030    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.514124    3.272707   12.324837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094902    0.804874   12.335247    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.495983    1.649448   14.639134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948405    4.125303   14.664788    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364461    1.669133   14.646920    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814850    4.126223   14.627226    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225633    4.932493   16.934725    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.824427    2.486896   17.043031    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371067    4.939161   16.937471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.931200    2.488582   16.967210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.503803    4.937131    9.977500    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959255    7.383317    9.992937    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.402607    4.932226    9.904270    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791697    7.372933   10.010605    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183755    8.186081   12.309834    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804168    5.744537   12.334693    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384417    8.208010   12.325421    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.961709    5.761220   12.332390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385405    6.562662   14.647139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.757186    9.005224   14.616284    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.197807    6.532780   14.650635    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621856    8.970299   14.616622    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.400591   -0.030446   17.069183    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631859    7.331776   16.958329    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.501321    0.002993   17.045233    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783319    7.357351   16.941618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378971   -0.026285    9.984665    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.819336    2.469693    9.985458    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.883512   -0.008410    9.912684    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295818    2.470602   10.017713    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685551    3.259661   12.334522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313931    0.818723   12.337903    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224170    3.280405   12.328505    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.812818    0.809980   12.306353    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.260019    1.641002   14.631171    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638866    4.088240   14.642297    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700136    1.642063   14.637226    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104097    4.103832   14.654098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536396    4.917336   16.931564    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105626    2.475524   16.936265    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698260    4.915049   16.930727    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309699    2.455200   16.937669    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228634    4.908962    9.996883    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644659    7.363861    9.996130    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710787    4.907897   10.000701    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116328    7.355988   10.008848    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546172    8.190151   12.333762    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107749    5.748817   12.330564    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063854    8.176289   12.298314    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.634715    5.730388   12.318222    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072250    6.527277   14.644726    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.511581    8.976396   14.634227    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532104    6.554158   14.658990    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965815    9.009148   14.625068    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680490    0.001225   16.930832    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958840    7.373665   16.927328    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.897252   -0.016839   16.938895    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134703    7.349944   16.946421    ( 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 21:37:22  -188.917530  -2.06
iter:   2 21:39:53  -199.804638  -1.86  -2.09
iter:   3 21:42:25  -186.412303  -2.33  -1.79
iter:   4 21:44:57  -185.685560  -3.07  -2.41
iter:   5 21:47:33  -185.645462  -3.74  -2.82
iter:   6 21:50:04  -185.615858c -4.03  -2.89
iter:   7 21:52:34  -185.604036c -4.44  -3.05
iter:   8 21:55:10  -185.609777c -4.51  -3.18
iter:   9 21:57:46  -185.597008c -4.75  -3.11
iter:  10 22:00:20  -185.596586c -5.36  -3.38
iter:  11 22:02:56  -185.595912c -5.63  -3.41
iter:  12 22:05:33  -185.594584c -5.29  -3.51
iter:  13 22:08:08  -185.594957c -5.58  -3.64
iter:  14 22:10:44  -185.595336c -5.98  -3.72
iter:  15 22:13:19  -185.594660c -6.09  -3.72
iter:  16 22:15:56  -185.594294c -6.45  -3.73
iter:  17 22:18:30  -185.594467c -6.30  -3.88
iter:  18 22:21:03  -185.594079c -6.29  -3.91
iter:  19 22:23:38  -185.594149c -6.52  -3.99
iter:  20 22:26:12  -185.594315c -6.42  -4.16c
iter:  21 22:28:46  -185.594065c -6.88  -4.16c
iter:  22 22:31:22  -185.594072c -6.94  -4.17c
iter:  23 22:33:55  -185.594111c -7.28  -4.47c
iter:  24 22:36:30  -185.594097c -7.73c -4.52c

Converged after 24 iterations.

Dipole moment: (-30.373608, 3.166916, 0.011546) |e|*Ang

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

Kinetic:       -331.944133
Potential:      +55.702517
External:        +0.000000
XC:             +96.932409
Entropy (-ST):   -3.564468
Local:           -4.502656
--------------------------
Free energy:   -187.376332
Extrapolated:  -185.594097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46274    1.44930
  0   478     -0.45000    1.39702
  0   479     -0.43510    1.33249
  0   480     -0.41319    1.23179

  1   477     -0.40172    1.17682
  1   478     -0.39393    1.13887
  1   479     -0.38494    1.09455
  1   480     -0.35511    0.94572


Fermi level: -0.36598

No gap

Forces in eV/Ang:
  0 Pd   -0.00943    0.00996    0.00003
  1 Pd    0.00535   -0.01392    0.01196
  2 Au   -0.00177    0.03279   -0.13053
  3 Au   -0.00782    0.01573   -0.10795
  4 Pd   -0.02557   -0.05314   -0.04588
  5 Pd    0.02617    0.02812   -0.02341
  6 Au    0.04507   -0.01388   -0.03977
  7 Pd    0.05376    0.02875   -0.04771
  8 Pd    0.03324   -0.05129    0.02765
  9 Pd   -0.00669   -0.02798   -0.06817
 10 Au    0.02800   -0.04187    0.01761
 11 Pd   -0.03196   -0.10348    0.03941
 12 Pd    0.01789   -0.01879    0.03586
 13 Au    0.01382   -0.00949    0.10786
 14 Pd    0.00661   -0.00094    0.01676
 15 Pd   -0.00673   -0.01604    0.05222
 16 Pd    0.02196    0.00317    0.00360
 17 Pd   -0.00057   -0.00862   -0.00554
 18 Au   -0.02799    0.01079   -0.13507
 19 Pd   -0.01046   -0.02443   -0.01217
 20 Pd    0.04178    0.01620    0.01001
 21 Pd   -0.02538   -0.00523   -0.05523
 22 Pd   -0.05158   -0.04452   -0.01255
 23 Au   -0.00866   -0.00389   -0.08029
 24 Pd   -0.01498    0.01696   -0.06266
 25 Pd    0.07742    0.00283    0.07650
 26 Pd    0.03613    0.05555   -0.04603
 27 Au    0.01266    0.05993    0.08311
 28 Au   -0.00429   -0.00499    0.11548
 29 Pd    0.00768    0.02143    0.02970
 30 Au    0.01501   -0.02354    0.09996
 31 Pd   -0.00242    0.03629    0.02102
 32 Pd    0.01374   -0.00353   -0.04607
 33 Pd    0.02961   -0.00723   -0.01717
 34 Au    0.00827    0.00875   -0.12972
 35 Pd   -0.00846   -0.01162    0.03954
 36 Pd    0.03780   -0.00010    0.06236
 37 Pd   -0.04887   -0.02609   -0.04174
 38 Pd   -0.03352   -0.01759    0.03024
 39 Au   -0.06925    0.06725    0.02578
 40 Pd   -0.09414    0.01052    0.04787
 41 Pd   -0.00728    0.00101   -0.00798
 42 Pd    0.00691    0.00389   -0.01672
 43 Pd    0.02703   -0.02946   -0.07940
 44 Pd   -0.02118    0.00004    0.06064
 45 Pd   -0.01219    0.01656    0.04167
 46 Pd   -0.01905   -0.00226    0.05794
 47 Pd    0.00869    0.01367    0.03357
 48 Pd    0.02769    0.01137    0.00275
 49 Pd   -0.00883   -0.03214   -0.02012
 50 Pd    0.00375   -0.00977    0.01780
 51 Pd    0.03539   -0.00323   -0.00051
 52 Pd    0.04629    0.00776   -0.04964
 53 Pd    0.05835   -0.03208    0.04762
 54 Pd   -0.04790    0.03359    0.06374
 55 Au   -0.02619    0.03550    0.03905
 56 Pd   -0.03608    0.04219   -0.01480
 57 Pd   -0.08263    0.06387    0.05637
 58 Pd    0.02379    0.00684   -0.07116
 59 Pd   -0.01286   -0.01504   -0.06402
 60 Pd    0.00250   -0.00649   -0.01129
 61 Pd    0.00329    0.00879    0.00195
 62 Pd   -0.01217    0.01010   -0.01254
 63 Pd   -0.00740   -0.01598    0.05492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700442    0.002236   10.016380    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.078326    2.465644    9.994283    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520973   -0.020467    9.903641    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.968700    2.456715    9.878921    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400019    3.304327   12.307573    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936584    0.802423   12.293967    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520008    3.272036   12.316050    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099806    0.805875   12.329368    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.494769    1.641360   14.646581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945852    4.127607   14.660149    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367311    1.663720   14.659751    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814136    4.116457   14.633855    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229220    4.932386   16.936743    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.828694    2.488327   17.066684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371395    4.942240   16.937572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927920    2.488770   16.975193    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.503276    4.939669    9.976663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959427    7.383299    9.992031    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.400572    4.935786    9.876791    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789832    7.369646   10.011500    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183754    8.187156   12.307116    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800586    5.745581   12.327998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378496    8.204090   12.323653    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.962642    5.760430   12.321316    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383912    6.566422   14.641670    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.762572    9.005590   14.626173    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200720    6.536768   14.647875    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623230    8.975580   14.632377    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.401241   -0.033424   17.095569    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632322    7.330513   16.962107    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.500475   -0.000258   17.067769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781394    7.360489   16.942669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381365   -0.030136    9.977311    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.826455    2.469838    9.981806    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.886675   -0.007960    9.886661    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295836    2.470599   10.025691    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687098    3.258724   12.344727    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309485    0.814266   12.333123    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222119    3.278467   12.333158    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809538    0.814811   12.305241    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.251999    1.643028   14.638614    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.638899    4.087910   14.642326    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701374    1.643343   14.637293    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104155    4.102379   14.647454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532909    4.918302   16.936535    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101523    2.480090   16.939282    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695468    4.914579   16.935177    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.314587    2.456553   16.939985    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.234420    4.909831    9.997183    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644843    7.358391    9.993449    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712056    4.905796   10.003444    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120321    7.353935   10.010332    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552914    8.193896   12.327365    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113083    5.745741   12.338273    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060154    8.178238   12.302389    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.632016    5.734110   12.323426    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069771    6.528380   14.644460    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.504058    8.982563   14.643204    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534745    6.553814   14.654710    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965794    9.006520   14.616288    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677713    0.000471   16.925964    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959382    7.374972   16.923857    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.899897   -0.017290   16.935196    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135727    7.344544   16.953009    ( 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 22:40:13  -185.994562  -2.73
iter:   2 22:42:46  -185.916752  -3.00  -2.52
iter:   3 22:45:18  -186.141682c -3.40  -2.63
iter:   4 22:47:52  -185.636042  -3.93  -2.45
iter:   5 22:50:24  -185.631137  -4.73  -3.17
iter:   6 22:52:58  -185.627432c -4.77  -3.27
iter:   7 22:55:08  -185.626317c -5.17  -3.42
iter:   8 22:57:18  -185.625579c -5.45  -3.54
iter:   9 22:59:25  -185.626642c -5.76  -3.63
iter:  10 23:01:32  -185.626904c -5.65  -3.64
iter:  11 23:03:39  -185.625438c -5.83  -3.58
iter:  12 23:05:58  -185.625287c -6.12  -3.84
iter:  13 23:08:19  -185.625238c -6.49  -4.01c
iter:  14 23:10:39  -185.625027c -6.84  -4.05c
iter:  15 23:13:11  -185.625127c -6.94  -4.12c
iter:  16 23:15:41  -185.624936c -6.85  -4.14c
iter:  17 23:18:10  -185.624868c -6.89  -4.09c
iter:  18 23:20:39  -185.624837c -7.07  -4.27c
iter:  19 23:23:07  -185.624824c -7.28  -4.38c
iter:  20 23:25:38  -185.624741c -7.37  -4.44c
iter:  21 23:28:07  -185.624808c -7.52c -4.50c

Converged after 21 iterations.

Dipole moment: (-28.572438, 3.775660, 0.012599) |e|*Ang

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

Kinetic:       -337.043584
Potential:      +59.953374
External:        +0.000000
XC:             +97.769475
Entropy (-ST):   -3.558455
Local:           -4.524846
--------------------------
Free energy:   -187.404035
Extrapolated:  -185.624808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46647    1.45138
  0   478     -0.45297    1.39601
  0   479     -0.43737    1.32830
  0   480     -0.41674    1.23341

  1   477     -0.40431    1.17385
  1   478     -0.39621    1.13432
  1   479     -0.38696    1.08866
  1   480     -0.35724    0.94034


Fermi level: -0.36918

No gap

Forces in eV/Ang:
  0 Pd    0.00399   -0.00463   -0.01975
  1 Pd    0.01939   -0.00180   -0.00003
  2 Au    0.02386    0.00382   -0.05316
  3 Au    0.01317   -0.00326   -0.05405
  4 Pd   -0.01534   -0.06925   -0.01977
  5 Pd    0.03873    0.01279    0.00279
  6 Au    0.03811   -0.05009    0.00216
  7 Pd    0.03758   -0.00662   -0.01084
  8 Pd    0.06441   -0.00285   -0.00728
  9 Pd    0.01558   -0.07976   -0.05118
 10 Au   -0.02142    0.01446   -0.02069
 11 Pd   -0.05590   -0.04519    0.00964
 12 Pd   -0.00530   -0.00891    0.02473
 13 Au   -0.01343   -0.01848    0.06585
 14 Pd    0.00497   -0.02027    0.00021
 15 Pd    0.00711   -0.01275    0.02917
 16 Pd    0.01752   -0.01431   -0.02256
 17 Pd   -0.00240    0.00140   -0.04918
 18 Au   -0.00004   -0.03038   -0.07139
 19 Pd    0.00541    0.00640   -0.02744
 20 Pd    0.04622    0.06900    0.01997
 21 Pd   -0.02055   -0.05013   -0.02799
 22 Pd    0.03118    0.00267    0.00356
 23 Au    0.00671   -0.02639   -0.04652
 24 Pd    0.01979   -0.03406   -0.05903
 25 Pd    0.06643    0.01063    0.00572
 26 Pd   -0.01032    0.02380   -0.02379
 27 Au   -0.00062    0.06122    0.01059
 28 Au    0.00478    0.01298    0.08350
 29 Pd    0.00643    0.02230    0.04434
 30 Au    0.01290    0.00999    0.07138
 31 Pd    0.01213    0.00655    0.02063
 32 Pd    0.00412    0.01300   -0.01947
 33 Pd   -0.01150    0.00367   -0.01497
 34 Au   -0.02803    0.00996   -0.05133
 35 Pd   -0.00218   -0.00831    0.02354
 36 Pd    0.03145    0.00019    0.01732
 37 Pd   -0.04476    0.00645   -0.00937
 38 Pd   -0.03565    0.00921    0.02934
 39 Au   -0.05864    0.01101    0.00380
 40 Pd   -0.04984   -0.00756    0.02815
 41 Pd   -0.02383    0.00552    0.00951
 42 Pd   -0.01813   -0.03352   -0.03594
 43 Pd    0.05653   -0.03302   -0.02302
 44 Pd   -0.00696   -0.01141    0.02515
 45 Pd    0.01941   -0.00837    0.03489
 46 Pd   -0.00374    0.00606    0.03825
 47 Pd   -0.01913    0.00358    0.03776
 48 Pd   -0.00529   -0.00053    0.01121
 49 Pd   -0.00481    0.00327   -0.00352
 50 Pd    0.00677   -0.00212    0.04491
 51 Pd    0.01602    0.00861    0.01763
 52 Pd   -0.05449    0.02485   -0.03099
 53 Pd    0.01891    0.00745    0.00782
 54 Pd   -0.01918    0.04972    0.05884
 55 Au    0.00036    0.00012    0.00204
 56 Pd   -0.00836    0.05617    0.01359
 57 Pd   -0.04854    0.01853    0.01839
 58 Pd   -0.00842    0.03096   -0.05369
 59 Pd   -0.02846    0.02695   -0.03565
 60 Pd    0.01555    0.00834    0.00686
 61 Pd   -0.00809    0.00167    0.00538
 62 Pd   -0.03072    0.01057    0.00823
 63 Pd   -0.01163    0.00742    0.02571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700391    0.002477   10.015952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.077794    2.465023    9.994955    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522276   -0.019305    9.877762    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970534    2.458243    9.852429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395212    3.298501   12.294452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938801    0.805065   12.285063    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530534    3.264486   12.308317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107993    0.803639   12.323912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.501890    1.634863   14.652403    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946040    4.119434   14.651426    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365187    1.661966   14.671496    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806620    4.105496   14.640558    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230924    4.932086   16.940368    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829737    2.487099   17.094789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372202    4.942259   16.936462    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.926388    2.487421   16.984702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.504503    4.939571    9.972287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959299    7.383988    9.983544    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.399784    4.933814    9.845569    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789461    7.368780   10.009083    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.188127    8.198481   12.305895    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794691    5.738886   12.319421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380768    8.203268   12.322827    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.965827    5.754348   12.306457    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386418    6.563760   14.630615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774149    9.007742   14.633158    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199811    6.541006   14.644429    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.624114    8.988064   14.647471    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.402470   -0.033639   17.128491    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633264    7.331746   16.971112    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.501342   -0.000662   17.096013    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781518    7.362565   16.945612    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383789   -0.031861    9.969552    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.830231    2.470933    9.976741    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.884765   -0.006307    9.859842    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295926    2.469948   10.035577    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691018    3.258141   12.354200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300050    0.812032   12.328673    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.216650    3.279059   12.340681    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802120    0.816412   12.302003    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.241095    1.643324   14.648429    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635585    4.088549   14.644450    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699424    1.639002   14.633104    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111333    4.097768   14.642247    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529385    4.917636   16.941748    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101013    2.482482   16.945272    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693221    4.915163   16.942161    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.316170    2.457621   16.946297    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237970    4.909945    9.999271    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644815    7.355198    9.991499    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714178    4.903882   10.012676    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124832    7.353520   10.014979    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547961    8.202331   12.318142    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117788    5.745602   12.344492    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056593    8.186101   12.311587    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631136    5.735568   12.326661    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068079    6.535651   14.647486    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493006    8.988561   14.652479    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534730    6.557674   14.646607    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962161    9.009021   14.605562    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.677060    0.001461   16.922405    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958429    7.376036   16.920691    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.898482   -0.016586   16.933282    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135468    7.340950   16.960559    ( 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 23:31:45  -186.318338  -2.54
iter:   2 23:34:12  -189.020736  -2.55  -2.38
iter:   3 23:36:40  -185.966474  -2.86  -2.09
iter:   4 23:39:06  -185.667232  -3.78  -2.61
iter:   5 23:41:34  -185.659486c -4.34  -3.05
iter:   6 23:44:00  -185.651181c -4.64  -3.10
iter:   7 23:46:34  -185.648669c -4.69  -3.22
iter:   8 23:49:03  -185.646041c -5.13  -3.37
iter:   9 23:51:30  -185.646192c -5.60  -3.47
iter:  10 23:53:58  -185.645788c -5.64  -3.53
iter:  11 23:56:21  -185.645417c -5.37  -3.53
iter:  12 23:58:43  -185.644718c -6.06  -3.82
iter:  13 00:01:11  -185.644838c -6.29  -3.91
iter:  14 00:03:39  -185.644416c -6.16  -3.97
iter:  15 00:06:07  -185.644607c -6.47  -4.14c
iter:  16 00:08:35  -185.644213c -6.68  -4.06c
iter:  17 00:11:03  -185.644236c -6.95  -4.35c
iter:  18 00:13:30  -185.644191c -7.22  -4.42c
iter:  19 00:15:59  -185.644204c -7.48c -4.53c

Converged after 19 iterations.

Dipole moment: (-26.750479, 4.085745, 0.012481) |e|*Ang

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

Kinetic:       -342.702183
Potential:      +64.579781
External:        +0.000000
XC:             +98.771053
Entropy (-ST):   -3.550272
Local:           -4.517718
--------------------------
Free energy:   -187.419340
Extrapolated:  -185.644204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47109    1.45112
  0   478     -0.45725    1.39433
  0   479     -0.44142    1.32547
  0   480     -0.42277    1.23975

  1   477     -0.40782    1.16813
  1   478     -0.40028    1.13126
  1   479     -0.38950    1.07799
  1   480     -0.36128    0.93710


Fermi level: -0.37387

No gap

Forces in eV/Ang:
  0 Pd    0.00251   -0.01199   -0.01812
  1 Pd    0.02913   -0.00026   -0.00489
  2 Au    0.02891   -0.00635    0.01110
  3 Au    0.00724   -0.02478   -0.01814
  4 Pd    0.01911   -0.05731    0.00599
  5 Pd    0.03494   -0.00630    0.01129
  6 Au   -0.02682   -0.02492    0.00802
  7 Pd   -0.02270   -0.00125    0.01268
  8 Pd    0.00487    0.04112   -0.01870
  9 Pd    0.00440   -0.02186    0.00041
 10 Au   -0.00066    0.02529   -0.04213
 11 Pd   -0.02670    0.02353   -0.01427
 12 Pd   -0.02253   -0.00034    0.00139
 13 Au   -0.02302   -0.00889    0.01666
 14 Pd   -0.01320   -0.01712   -0.01681
 15 Pd    0.01511    0.00606    0.01762
 16 Pd    0.01009   -0.02329   -0.02623
 17 Pd    0.00684    0.00581   -0.03360
 18 Au    0.01756   -0.01762   -0.01166
 19 Pd    0.01364    0.01375   -0.01660
 20 Pd    0.03484    0.00717    0.00963
 21 Pd    0.02509   -0.02671   -0.00762
 22 Pd    0.02922    0.01187    0.00245
 23 Au   -0.01719    0.03430   -0.01244
 24 Pd   -0.00025   -0.02542   -0.01033
 25 Pd   -0.00802    0.00081   -0.02274
 26 Pd   -0.01505   -0.00726   -0.00159
 27 Au   -0.01088   -0.00299   -0.00705
 28 Au    0.00267    0.01270    0.03819
 29 Pd   -0.00243    0.01932    0.02310
 30 Au    0.00172    0.02152    0.02737
 31 Pd    0.00738   -0.01516   -0.00371
 32 Pd   -0.01006    0.01248   -0.00811
 33 Pd   -0.02400    0.00150   -0.01368
 34 Au   -0.01913    0.00955    0.01708
 35 Pd    0.00163   -0.00497    0.00703
 36 Pd    0.02033   -0.01019   -0.01637
 37 Pd   -0.00542    0.03259    0.00098
 38 Pd   -0.01186    0.00223    0.01574
 39 Au   -0.01446    0.01385    0.01253
 40 Pd    0.00003   -0.00714   -0.00845
 41 Pd    0.00165    0.00740    0.02799
 42 Pd   -0.01265   -0.01995   -0.01166
 43 Pd    0.01775   -0.00886    0.03874
 44 Pd    0.01955   -0.00746   -0.03437
 45 Pd    0.02049   -0.02608   -0.00433
 46 Pd    0.01438    0.00131   -0.01262
 47 Pd   -0.02655   -0.00095    0.01056
 48 Pd   -0.02779   -0.00543    0.00842
 49 Pd    0.00843    0.02789    0.02192
 50 Pd    0.00959    0.00796    0.03937
 51 Pd   -0.01948    0.00966    0.01654
 52 Pd   -0.03190   -0.02463   -0.00362
 53 Pd   -0.00389    0.01237   -0.01830
 54 Pd   -0.01662   -0.00250    0.01378
 55 Au    0.00376    0.01233    0.00398
 56 Pd   -0.00620    0.00644    0.02996
 57 Pd    0.00944   -0.01039   -0.00544
 58 Pd    0.00911    0.01789   -0.01443
 59 Pd   -0.00831    0.00879    0.01317
 60 Pd    0.01908    0.00827    0.00308
 61 Pd   -0.00345   -0.00861   -0.02725
 62 Pd   -0.01950   -0.00341    0.02601
 63 Pd   -0.00516    0.02334   -0.00545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700528    0.001386   10.014267    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.080889    2.464722    9.994728    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.525253   -0.019392    9.875369    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971163    2.456133    9.847238    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396071    3.292542   12.292386    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942275    0.804999   12.284200    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.529576    3.261548   12.307017    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106923    0.803421   12.323896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.502983    1.637518   14.651992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946251    4.116989   14.650297    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365498    1.663218   14.670324    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803270    4.106096   14.640534    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228912    4.931925   16.940952    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827444    2.485882   17.099937    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370946    4.940620   16.934616    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927893    2.487565   16.987784    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.506002    4.937093    9.969487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960063    7.384535    9.979476    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.401007    4.932070    9.840396    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790738    7.369814   10.007357    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192095    8.200026   12.306131    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796396    5.735716   12.316987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383348    8.203931   12.322613    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.964507    5.756843   12.302543    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.386248    6.561264   14.628315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774842    9.008129   14.632630    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198612    6.540931   14.643813    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623403    8.989698   14.650499    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.402496   -0.032192   17.136138    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633073    7.334165   16.974332    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.502037    0.001171   17.102131    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782190    7.361534   16.945474    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383163   -0.030889    9.967604    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.828555    2.471029    9.974726    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.882777   -0.005025    9.858079    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295967    2.469269   10.037768    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693516    3.257197   12.353981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297939    0.814766   12.327561    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214939    3.279081   12.343140    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800212    0.818152   12.302622    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.239076    1.642823   14.649163    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.635581    4.089464   14.647531    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698186    1.636754   14.631855    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113585    4.096534   14.645420    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530872    4.916979   16.938944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.102750    2.480223   16.945490    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694383    4.915254   16.941738    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313847    2.457719   16.948075    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235805    4.909516   10.000405    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645661    7.357425    9.993534    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715376    4.904442   10.017803    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123469    7.354472   10.017207    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544907    8.201041   12.316089    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118223    5.746380   12.343613    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054289    8.186530   12.313891    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.631276    5.737332   12.327825    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066878    6.536887   14.650829    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492010    8.989005   14.653655    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536117    6.559575   14.644221    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961113    9.009763   14.605533    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678851    0.002310   16.921979    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958069    7.375302   16.917223    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.896405   -0.016800   16.935541    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134964    7.342717   16.961158    ( 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 00:19:38  -185.744809  -3.54
iter:   2 00:22:07  -186.581386  -3.27  -2.81
iter:   3 00:24:35  -185.674351  -3.61  -2.34
iter:   4 00:27:04  -185.650346  -4.67  -3.15
iter:   5 00:29:32  -185.649835c -5.39  -3.60
iter:   6 00:32:02  -185.648689c -5.60  -3.67
iter:   7 00:34:31  -185.648452c -5.77  -3.78
iter:   8 00:37:00  -185.648236c -6.24  -3.94
iter:   9 00:39:28  -185.648496c -6.56  -3.99
iter:  10 00:41:52  -185.648248c -6.59  -4.02c
iter:  11 00:44:04  -185.648422c -6.57  -4.11c
iter:  12 00:46:14  -185.648241c -7.04  -4.29c
iter:  13 00:48:33  -185.648339c -7.23  -4.39c
iter:  14 00:50:54  -185.648274c -7.55c -4.42c

Converged after 14 iterations.

Dipole moment: (-26.831057, 3.952806, 0.012788) |e|*Ang

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

Kinetic:       -343.978999
Potential:      +65.672430
External:        +0.000000
XC:             +98.960337
Entropy (-ST):   -3.549671
Local:           -4.527205
--------------------------
Free energy:   -187.423109
Extrapolated:  -185.648274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47106    1.44883
  0   478     -0.45778    1.39429
  0   479     -0.44223    1.32670
  0   480     -0.42392    1.24261

  1   477     -0.40811    1.16695
  1   478     -0.40080    1.13119
  1   479     -0.38974    1.07652
  1   480     -0.36196    0.93783


Fermi level: -0.37441

No gap

Forces in eV/Ang:
  0 Pd    0.00462   -0.00789   -0.00201
  1 Pd    0.00876   -0.00867   -0.01054
  2 Au   -0.00447   -0.00664    0.02482
  3 Au   -0.00202   -0.00351   -0.00350
  4 Pd   -0.01473    0.02229   -0.00064
  5 Pd   -0.00746   -0.00987    0.01995
  6 Au   -0.00211    0.01358    0.00614
  7 Pd   -0.01512   -0.01651    0.00355
  8 Pd   -0.00333    0.00630   -0.01292
  9 Pd   -0.00239    0.00502   -0.02774
 10 Au   -0.00330   -0.00073    0.00169
 11 Pd    0.00621    0.01875   -0.01111
 12 Pd   -0.01284   -0.00832   -0.00716
 13 Au   -0.00448   -0.00182   -0.01210
 14 Pd   -0.00469   -0.00150   -0.00468
 15 Pd    0.01081   -0.00192   -0.00289
 16 Pd    0.01120   -0.01233   -0.01219
 17 Pd    0.00682    0.01028   -0.01113
 18 Au    0.00261   -0.00174    0.01769
 19 Pd    0.00557    0.01031    0.00019
 20 Pd   -0.01208    0.00287    0.01084
 21 Pd   -0.00746   -0.00073   -0.00487
 22 Pd    0.00819    0.00672   -0.00605
 23 Au    0.00891   -0.00576   -0.00783
 24 Pd   -0.00006    0.00081   -0.01520
 25 Pd   -0.01068   -0.00290   -0.01432
 26 Pd   -0.00712   -0.00244    0.01113
 27 Au   -0.01138    0.00176    0.00653
 28 Au   -0.00132    0.00725    0.00016
 29 Pd   -0.00649    0.01061    0.00010
 30 Au   -0.00506    0.00568   -0.00330
 31 Pd   -0.00002    0.00163   -0.01348
 32 Pd    0.00466    0.00007   -0.00267
 33 Pd   -0.00297    0.00248   -0.00843
 34 Au   -0.00049   -0.00232    0.03581
 35 Pd    0.00511    0.00648    0.00196
 36 Pd   -0.01096    0.00977   -0.00291
 37 Pd    0.00439   -0.00201    0.00089
 38 Pd    0.02245    0.01032    0.00276
 39 Au    0.02031   -0.02358    0.00069
 40 Pd    0.01633   -0.00024    0.00538
 41 Pd    0.00815   -0.00618    0.00682
 42 Pd   -0.01320    0.00230    0.00671
 43 Pd   -0.01502    0.01152    0.00587
 44 Pd    0.00603    0.00817   -0.02125
 45 Pd   -0.00107   -0.01811   -0.00941
 46 Pd    0.00995   -0.00284   -0.01300
 47 Pd   -0.02013    0.00215   -0.01090
 48 Pd    0.00069   -0.00302    0.00703
 49 Pd    0.00209    0.00304    0.00517
 50 Pd   -0.00618   -0.00003    0.01739
 51 Pd   -0.00735    0.00423   -0.00006
 52 Pd    0.00079    0.00498    0.00390
 53 Pd   -0.00606   -0.00833    0.00525
 54 Pd    0.01177    0.00004    0.01418
 55 Au    0.00754   -0.02313    0.00826
 56 Pd    0.00417   -0.01004    0.01308
 57 Pd    0.01053   -0.00582   -0.00797
 58 Pd   -0.00681    0.00115   -0.00946
 59 Pd   -0.00138    0.00802    0.00289
 60 Pd    0.01252   -0.00319   -0.00518
 61 Pd    0.00475   -0.00148   -0.01724
 62 Pd   -0.00495    0.00005    0.00873
 63 Pd   -0.00044    0.01168   -0.01065

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.348    66.348   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    260.422   260.422   1.1% |
Hamiltonian:                                35.279     0.132   0.0% |
 Atomic:                                     8.007     6.040   0.0% |
  XC Correction:                             1.967     1.967   0.0% |
 Calculate atomic Hamiltonians:             20.307    20.307   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 6.720     6.720   0.0% |
LCAO initialization:                       242.635     0.429   0.0% |
 LCAO eigensolver:                          12.099     0.003   0.0% |
  Calculate projections:                     0.112     0.112   0.0% |
  DenseAtomicCorrection:                     0.124     0.124   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.266     1.266   0.0% |
  Potential matrix:                         10.505    10.505   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             227.542   227.542   1.0% |
 Set positions (LCAO WFS):                   2.565     0.673   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.435     1.435   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.888     0.888   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               23168.458  1897.268   8.0% |--|
 Davidson:                               18747.894  3585.601  15.0% |-----|
  Apply H:                                1539.585  1508.694   6.3% |--|
   HMM T:                                   30.891    30.891   0.1% |
  Subspace diag:                          2935.414     0.047   0.0% |
   calc_h_matrix:                         2015.861   516.239   2.2% ||
    Apply H:                              1499.622  1467.122   6.1% |-|
     HMM T:                                 32.500    32.500   0.1% |
   diagonalize:                             93.926    93.926   0.4% |
   rotate_psi:                             825.581   825.581   3.5% ||
  calc. matrices:                         6458.092  3396.553  14.2% |-----|
   Apply H:                               3061.539  2999.222  12.6% |----|
    HMM T:                                  62.316    62.316   0.3% |
  diagonalize:                            2500.032  2500.032  10.5% |---|
  rotate_psi:                             1729.170  1729.170   7.2% |--|
 Density:                                 1645.726     0.010   0.0% |
  Atomic density matrices:                   3.855     3.855   0.0% |
  Mix:                                     619.612   619.612   2.6% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                         1022.034  1022.025   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              814.741     3.345   0.0% |
  Atomic:                                  159.830   115.306   0.5% |
   XC Correction:                           44.524    44.524   0.2% |
  Calculate atomic Hamiltonians:           491.590   491.590   2.1% ||
  Communicate:                               0.754     0.754   0.0% |
  Poisson:                                   1.683     1.683   0.0% |
  XC 3D grid:                              157.538   157.538   0.7% |
 Orthonormalize:                            62.828     0.003   0.0% |
  calc_s_matrix:                            11.090    11.090   0.0% |
  inverse-cholesky:                          0.976     0.976   0.0% |
  projections:                              33.946    33.946   0.1% |
  rotate_psi_s:                             16.813    16.813   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      90.684    90.684   0.4% |
-------------------------------------------------------------------
Total:                                             23864.773 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:51:36 2023
