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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 14:36:36 2023
Arch:   x86_64
Pid:    81855
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: 251.77 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       
                                                            
            Au     Au    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    PAu    Au     Pd                 
                          Au     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 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 Au    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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 14:45:17  -239.984484
iter:   2 14:48:31  -222.742125  -1.33  -1.20
iter:   3 14:51:41  -206.255374  -1.24  -1.27
iter:   4 14:54:52  -193.609694  -0.69  -1.38
iter:   5 14:58:06  -189.576305  -1.89  -1.74
iter:   6 15:01:20  -193.488837  -1.92  -1.80
iter:   7 15:04:36  -188.131593  -2.15  -1.78
iter:   8 15:07:52  -186.443584  -2.39  -1.92
iter:   9 15:11:09  -185.952627  -2.83  -2.04
iter:  10 15:14:26  -185.746413  -2.60  -2.07
iter:  11 15:17:42  -185.623475c -3.01  -2.18
iter:  12 15:20:59  -185.923569c -3.20  -2.26
iter:  13 15:24:18  -185.283223  -2.87  -2.26
iter:  14 15:27:37  -185.171181  -3.34  -2.46
iter:  15 15:30:55  -185.152219c -3.54  -2.62
iter:  16 15:34:13  -185.109155c -4.24  -2.71
iter:  17 15:37:36  -185.109472c -3.92  -2.78
iter:  18 15:40:58  -185.115318c -4.15  -2.86
iter:  19 15:44:18  -185.086782c -4.44  -2.88
iter:  20 15:47:43  -185.083878c -4.81  -3.08
iter:  21 15:51:11  -185.082130c -4.74  -3.21
iter:  22 15:54:37  -185.083071c -4.84  -3.33
iter:  23 15:58:08  -185.079836c -5.25  -3.42
iter:  24 16:01:36  -185.079490c -5.89  -3.63
iter:  25 16:05:06  -185.079461c -6.26  -3.69
iter:  26 16:08:31  -185.079184c -6.22  -3.69
iter:  27 16:11:58  -185.079110c -6.16  -3.77
iter:  28 16:15:25  -185.079255c -5.99  -3.83
iter:  29 16:18:51  -185.079302c -6.32  -3.91
iter:  30 16:22:16  -185.079322c -6.21  -3.95
iter:  31 16:25:42  -185.079206c -6.63  -4.11c
iter:  32 16:29:08  -185.079193c -6.91  -4.15c
iter:  33 16:32:33  -185.079156c -7.31  -4.37c
iter:  34 16:35:53  -185.079162c -7.30  -4.48c
iter:  35 16:39:11  -185.079178c -7.38  -4.57c
iter:  36 16:42:30  -185.079169c -7.91c -4.60c

Converged after 36 iterations.

Dipole moment: (-29.294173, 0.312994, -0.011159) |e|*Ang

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

Kinetic:       -306.867084
Potential:      +35.091902
External:        +0.000000
XC:             +92.938272
Entropy (-ST):   -3.545648
Local:           -4.469435
--------------------------
Free energy:   -186.851993
Extrapolated:  -185.079169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44527    1.42582
  0   478     -0.43037    1.36294
  0   479     -0.42494    1.33914
  0   480     -0.40823    1.26325

  1   477     -0.38100    1.13263
  1   478     -0.36353    1.04606
  1   479     -0.35024    0.97964
  1   480     -0.33797    0.91848


Fermi level: -0.35431

No gap

Forces in eV/Ang:
  0 Pd   -0.15142    0.04157    0.05763
  1 Pd   -0.15849    0.03801   -0.06793
  2 Au    0.01551    0.12852   -0.63105
  3 Pd   -0.02232    0.08900   -0.10106
  4 Pd   -0.09203    0.16184    0.05651
  5 Pd    0.08557    0.15163    0.06313
  6 Au    0.12960   -0.17990    0.03040
  7 Pd   -0.28649    0.08571    0.20127
  8 Pd    0.02105    0.06205   -0.09501
  9 Pd   -0.05767    0.04808    0.10176
 10 Pd   -0.04723    0.16866   -0.03727
 11 Au   -0.02064    0.03766   -0.00937
 12 Pd    0.02517    0.14124    0.03642
 13 Pd   -0.05305    0.02020    0.05271
 14 Pd   -0.08124    0.05096    0.01143
 15 Pd    0.01426    0.14058   -0.03597
 16 Pd    0.09967    0.02477   -0.17138
 17 Pd    0.11742   -0.03869   -0.04026
 18 Pd   -0.05483    0.14652    0.07419
 19 Pd   -0.16846   -0.16361   -0.04582
 20 Au   -0.11048   -0.25191    0.01100
 21 Pd   -0.09351   -0.03450   -0.05415
 22 Pd   -0.02893   -0.02790    0.08579
 23 Pd    0.33775    0.03101    0.06055
 24 Pd   -0.09950    0.09755   -0.06927
 25 Pd   -0.17123   -0.05015   -0.10167
 26 Pd    0.00206   -0.11482    0.07930
 27 Au   -0.04816   -0.03391   -0.01601
 28 Au    0.12704    0.08922    0.59266
 29 Pd   -0.10349   -0.21980    0.05093
 30 Pd   -0.01213   -0.08769    0.09822
 31 Pd    0.05199   -0.09853   -0.06960
 32 Pd   -0.02610   -0.14447   -0.10332
 33 Au   -0.00767    0.14688   -0.60547
 34 Pd    0.16738   -0.07647   -0.17762
 35 Pd    0.19920   -0.00206    0.07074
 36 Pd   -0.27133   -0.13375    0.05875
 37 Pd    0.27462    0.12062    0.07179
 38 Pd    0.27146    0.18148    0.07785
 39 Au   -0.09807    0.00769    0.19462
 40 Pd    0.05645   -0.11451   -0.10604
 41 Pd    0.11659    0.14600   -0.20981
 42 Pd   -0.03096   -0.01198   -0.51044
 43 Pd   -0.04884    0.09318    0.06546
 44 Pd    0.06204    0.08635   -0.11099
 45 Au    0.31732    0.16795    0.45837
 46 Pd   -0.01640    0.26632   -0.06510
 47 Au   -0.27967    0.16614    0.46304
 48 Pd    0.07851    0.09901    0.08644
 49 Pd    0.13543   -0.15912   -0.06661
 50 Pd   -0.11272   -0.03277   -0.03488
 51 Pd   -0.07740    0.02478   -0.18697
 52 Au    0.23330   -0.00148   -0.01808
 53 Au   -0.24323    0.01022   -0.00323
 54 Pd   -0.07467   -0.07630   -0.08571
 55 Pd   -0.04885   -0.16364    0.02811
 56 Pd    0.00144   -0.16433    0.10271
 57 Pd    0.19405   -0.07806    0.10071
 58 Pd    0.08390   -0.02758    0.26682
 59 Pd   -0.00176   -0.05838   -0.07616
 60 Au    0.00306   -0.34312    0.45434
 61 Pd   -0.04651   -0.10415   -0.10594
 62 Pd   -0.08221   -0.11869   -0.03421
 63 Pd    0.09412   -0.15881   -0.10202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687130    0.004157   10.005763    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105188    2.461173    9.993207    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541352    0.012852    9.936895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956333    2.466272    9.989894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368127    3.292680   12.322483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967122    0.834287   12.323145    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.552760    3.258506   12.319873    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092387    0.827695   12.336959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541906    1.644453   14.624164    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952798    4.100428   14.643841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372606    1.655114   14.629938    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794030    4.099386   14.632728    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217375    4.928869   16.954140    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790789    2.459392   16.955769    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369205    4.919840   16.951640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959991    2.471430   16.946901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549768    4.917221    9.982862    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970307    7.368247    9.995974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371846    4.929396   10.007419    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.779248    7.355755    9.995418    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203810    8.166050   12.317932    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786743    5.730418   12.311418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374436    8.188450   12.325411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992340    5.736969   12.322888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367379    6.562747   14.626738    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778971    9.005349   14.623498    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215064    6.541510   14.641595    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628807    9.006973   14.632064    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390033    0.008922   17.009764    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623273    7.350136   16.955591    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538588   -0.008769   16.960320    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801293    7.362263   16.943538    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374719   -0.014447    9.989668    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.795327    2.472060    9.939453    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881481   -0.007647    9.982238    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303427    2.457166   10.007074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675138    3.263121   12.322708    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310969    0.831186   12.324012    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242005    3.294644   12.324617    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786287    0.819893   12.336294    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220503    1.626797   14.623061    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645281    4.110220   14.612684    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699176    1.637050   14.582621    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116153    4.104938   14.640211    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.546004    4.923380   16.939399    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.152769    2.474167   16.996335    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700632    4.941377   16.943988    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.255540    2.473986   16.996801    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222710    4.924645   10.008644    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647166    7.356204    9.993339    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690999    4.911467    9.996512    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113296    7.374594    9.981303    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.563130    8.191093   12.315025    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.096713    5.734890   12.316510    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044920    8.183610   12.308262    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628737    5.717504   12.319643    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052531    6.536560   14.643936    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490556    9.002559   14.643736    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548191    6.550235   14.660347    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958389    9.004526   14.626049    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702578   -0.034312   16.995932    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953914    7.361701   16.939904    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856522   -0.011869   16.947077    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130448    7.356235   16.940296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:47:19  -189.298156  -1.72
iter:   2 16:50:39  -186.749699  -2.08  -2.03
iter:   3 16:53:58  -188.508136  -2.58  -2.27
iter:   4 16:57:19  -185.555255  -3.02  -2.06
iter:   5 17:00:35  -185.415592  -3.51  -2.57
iter:   6 17:03:51  -185.348893c -3.43  -2.70
iter:   7 17:07:07  -185.339075c -3.80  -2.85
iter:   8 17:10:19  -185.325431c -4.15  -2.94
iter:   9 17:13:34  -185.322897c -4.66  -3.07
iter:  10 17:16:50  -185.320438c -4.96  -3.11
iter:  11 17:20:04  -185.317624c -5.00  -3.17
iter:  12 17:23:19  -185.314940c -5.14  -3.23
iter:  13 17:26:36  -185.313567c -5.14  -3.34
iter:  14 17:29:55  -185.314339c -5.35  -3.42
iter:  15 17:33:16  -185.313709c -5.66  -3.44
iter:  16 17:36:34  -185.313652c -5.74  -3.50
iter:  17 17:39:50  -185.312831c -5.73  -3.52
iter:  18 17:43:05  -185.312708c -5.93  -3.64
iter:  19 17:46:21  -185.312274c -6.19  -3.71
iter:  20 17:49:40  -185.312288c -6.13  -3.81
iter:  21 17:52:58  -185.312646c -6.13  -3.83
iter:  22 17:56:11  -185.312285c -6.22  -3.83
iter:  23 17:59:26  -185.312172c -6.47  -3.96
iter:  24 18:02:42  -185.312236c -6.81  -4.08c
iter:  25 18:06:00  -185.312219c -7.16  -4.13c
iter:  26 18:09:17  -185.312268c -7.10  -4.18c
iter:  27 18:12:31  -185.312399c -7.05  -4.23c
iter:  28 18:15:43  -185.312370c -7.21  -4.22c
iter:  29 18:18:57  -185.312359c -7.56c -4.28c

Converged after 29 iterations.

Dipole moment: (-30.460907, 3.340986, -0.014322) |e|*Ang

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

Kinetic:       -323.078782
Potential:      +49.001713
External:        +0.000000
XC:             +94.982227
Entropy (-ST):   -3.548077
Local:           -4.443479
--------------------------
Free energy:   -187.086398
Extrapolated:  -185.312359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44836    1.41444
  0   478     -0.43180    1.34359
  0   479     -0.42844    1.32870
  0   480     -0.41553    1.26998

  1   477     -0.38898    1.14310
  1   478     -0.37184    1.05831
  1   479     -0.35625    0.98043
  1   480     -0.34473    0.92297


Fermi level: -0.36017

No gap

Forces in eV/Ang:
  0 Pd   -0.01492   -0.01364    0.04581
  1 Pd   -0.05744    0.03824    0.01076
  2 Au   -0.04598   -0.00132   -0.20216
  3 Pd    0.01303    0.04942   -0.07928
  4 Pd    0.10553    0.03892   -0.08393
  5 Pd   -0.06901   -0.07846   -0.11018
  6 Au   -0.09709    0.09919   -0.06241
  7 Pd    0.07709   -0.07511   -0.11371
  8 Pd   -0.06207    0.00523    0.08646
  9 Pd   -0.04256    0.06405    0.03777
 10 Pd   -0.01952   -0.00132    0.12435
 11 Au    0.02624    0.01338    0.04161
 12 Pd   -0.01782    0.03948    0.01281
 13 Pd   -0.04514    0.03980    0.00219
 14 Pd   -0.01570    0.04462   -0.00628
 15 Pd    0.05017    0.04208   -0.01679
 16 Pd    0.02149    0.03348    0.00135
 17 Pd    0.03287   -0.02126   -0.03894
 18 Pd   -0.02056    0.03742   -0.00117
 19 Pd   -0.04243   -0.00977   -0.02957
 20 Au   -0.03837    0.04461   -0.18570
 21 Pd   -0.00053   -0.04623    0.00632
 22 Pd    0.03647    0.00295   -0.02392
 23 Pd   -0.02659   -0.00795    0.04625
 24 Pd   -0.00472    0.01239   -0.00338
 25 Pd   -0.07206    0.00216    0.04616
 26 Pd   -0.02414   -0.04429    0.01302
 27 Au    0.07927    0.00814    0.12307
 28 Au   -0.01803   -0.01650    0.25459
 29 Pd   -0.01545   -0.02181    0.03249
 30 Pd    0.02021   -0.04569    0.00704
 31 Pd    0.01398   -0.08130   -0.06054
 32 Pd    0.02371   -0.02113   -0.02787
 33 Au    0.03610    0.02438   -0.20455
 34 Pd    0.03898    0.01933   -0.01564
 35 Pd    0.02673   -0.00188    0.01461
 36 Pd    0.04539    0.05323   -0.03643
 37 Pd   -0.07627   -0.02719   -0.06232
 38 Pd   -0.05868   -0.02322   -0.07335
 39 Au    0.06427    0.08703   -0.15592
 40 Pd    0.08104    0.02140    0.04586
 41 Pd    0.02706   -0.02715    0.07808
 42 Pd   -0.01892    0.03689    0.23831
 43 Pd   -0.00430   -0.03690    0.03187
 44 Pd    0.03242    0.04226   -0.00055
 45 Au   -0.06445   -0.01097    0.16383
 46 Pd   -0.01199    0.05024   -0.00679
 47 Au    0.05985    0.01136    0.11835
 48 Pd    0.02098    0.03376    0.03902
 49 Pd    0.00583   -0.05835   -0.03169
 50 Pd   -0.02486   -0.04186   -0.01869
 51 Pd    0.01960   -0.00545   -0.08423
 52 Au    0.00480   -0.03633   -0.07507
 53 Au    0.08006   -0.05630   -0.04501
 54 Pd   -0.01964   -0.02534   -0.00776
 55 Pd   -0.04625   -0.01041    0.00332
 56 Pd   -0.00188    0.03107    0.01259
 57 Pd   -0.03538   -0.06097    0.08574
 58 Pd    0.01433   -0.03454   -0.03842
 59 Pd    0.04582    0.02443    0.05993
 60 Au   -0.01976    0.04392    0.16101
 61 Pd    0.00310   -0.05588   -0.02628
 62 Pd    0.01814   -0.04998   -0.01270
 63 Pd   -0.00023   -0.04441   -0.01363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682957    0.003389   10.011683    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096307    2.465944    9.993218    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.536652    0.014884    9.904397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957362    2.473112    9.979628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377960    3.299619   12.314380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961121    0.828385   12.312322    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544475    3.266167   12.313651    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095860    0.821039   12.328092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535563    1.646067   14.631888    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947229    4.108155   14.649639    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369700    1.657825   14.642728    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796513    4.101467   14.637060    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215878    4.935520   16.956138    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785019    2.464030   16.956897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366136    4.925519   16.951156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965647    2.478350   16.944480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553774    4.921253    9.980108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975841    7.365298    9.991091    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368699    4.935913   10.008548    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.771818    7.351932    9.991452    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.197799    8.166602   12.298076    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785104    5.724844   12.311183    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377883    8.188296   12.324281    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.995186    5.736636   12.328905    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365185    6.565735   14.625201    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768296    9.004734   14.626760    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212493    6.534788   14.644342    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.636548    9.007278   14.645076    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390237    0.008651   17.047270    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619854    7.344063   16.959959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540563   -0.015184   16.962742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803681    7.351821   16.935826    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376837   -0.019172    9.984912    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.799093    2.477177    9.907130    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888520   -0.006855    9.977544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.309683    2.456928   10.009848    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675446    3.266603   12.319770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307384    0.830293   12.318500    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240265    3.295209   12.318018    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791564    0.829416   12.322759    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230205    1.627169   14.626217    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650175    4.109760   14.617560    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696610    1.640829   14.599705    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114862    4.102533   14.644759    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550553    4.929402   16.937461    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.151182    2.475825   17.021774    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699060    4.951306   16.942154    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.257267    2.478023   17.017410    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226303    4.929965   10.014317    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650087    7.347214    9.988792    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686409    4.906394    9.993905    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114102    7.374426    9.969048    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.567596    8.187147   12.306617    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101238    5.728986   12.311597    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041538    8.179583   12.305974    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622919    5.713612   12.320477    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052352    6.537132   14.647033    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490021    8.994658   14.654694    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551157    6.546040   14.660715    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963305    9.006175   14.631228    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700497   -0.035379   17.020998    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953462    7.353907   16.935274    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857089   -0.019272   16.945127    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.132016    7.348755   16.937099    ( 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 18:23:45  -186.835370  -2.36
iter:   2 18:26:59  -185.895943  -2.49  -2.26
iter:   3 18:30:16  -186.085979  -3.18  -2.53
iter:   4 18:33:33  -185.408447  -3.69  -2.36
iter:   5 18:36:53  -185.379287  -4.44  -2.89
iter:   6 18:40:13  -185.369770c -4.24  -3.09
iter:   7 18:43:35  -185.367493c -4.99  -3.25
iter:   8 18:46:56  -185.364648c -4.87  -3.32
iter:   9 18:50:17  -185.364824c -5.41  -3.47
iter:  10 18:53:42  -185.367183c -5.55  -3.52
iter:  11 18:57:04  -185.364459c -5.65  -3.44
iter:  12 19:00:30  -185.363940c -5.82  -3.61
iter:  13 19:03:54  -185.364089c -5.89  -3.72
iter:  14 19:07:20  -185.363838c -6.04  -3.79
iter:  15 19:10:46  -185.364018c -6.44  -3.87
iter:  16 19:14:10  -185.364141c -6.42  -3.93
iter:  17 19:17:34  -185.363772c -6.48  -3.87
iter:  18 19:20:59  -185.363639c -6.30  -4.04c
iter:  19 19:24:22  -185.363667c -6.87  -4.23c
iter:  20 19:27:49  -185.363582c -7.07  -4.31c
iter:  21 19:31:13  -185.363627c -6.90  -4.44c
iter:  22 19:34:35  -185.363624c -7.38  -4.53c
iter:  23 19:37:45  -185.363578c -7.69c -4.43c

Converged after 23 iterations.

Dipole moment: (-30.768525, 4.194089, -0.015238) |e|*Ang

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

Kinetic:       -327.343276
Potential:      +52.445590
External:        +0.000000
XC:             +95.839584
Entropy (-ST):   -3.547533
Local:           -4.531710
--------------------------
Free energy:   -187.137345
Extrapolated:  -185.363578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45285    1.41519
  0   478     -0.43553    1.34103
  0   479     -0.43323    1.33087
  0   480     -0.42013    1.27134

  1   477     -0.39270    1.14019
  1   478     -0.37610    1.05807
  1   479     -0.35935    0.97441
  1   480     -0.34902    0.92291


Fermi level: -0.36447

No gap

Forces in eV/Ang:
  0 Pd    0.02341   -0.02218   -0.00478
  1 Pd    0.01235    0.01543   -0.01457
  2 Au   -0.01585   -0.00940   -0.12767
  3 Pd    0.00645    0.01145   -0.03039
  4 Pd    0.02529   -0.06493   -0.05443
  5 Pd   -0.04462   -0.03382   -0.06429
  6 Au    0.01800   -0.00694   -0.01456
  7 Pd    0.07485   -0.02091   -0.05532
  8 Pd   -0.05255   -0.01147    0.04121
  9 Pd    0.00005   -0.01328   -0.05397
 10 Pd    0.01595   -0.06365    0.01052
 11 Au    0.00552   -0.03760    0.00823
 12 Pd   -0.01305   -0.03301    0.03926
 13 Pd    0.01548    0.01596    0.01217
 14 Pd    0.01359    0.01935    0.02103
 15 Pd   -0.00341   -0.00053    0.02080
 16 Pd   -0.00548    0.02774   -0.00606
 17 Pd   -0.00962   -0.00321   -0.04110
 18 Pd    0.00184   -0.00776   -0.03084
 19 Pd    0.00422    0.02198   -0.05764
 20 Au    0.03343    0.06354   -0.03722
 21 Pd    0.01833    0.00693    0.02361
 22 Pd    0.00837   -0.00264   -0.02010
 23 Pd   -0.06102   -0.01008    0.01124
 24 Pd    0.02520   -0.01026   -0.01924
 25 Pd    0.03867    0.02778    0.03429
 26 Pd    0.00869    0.06394   -0.07663
 27 Au   -0.00179    0.01486    0.01519
 28 Au   -0.01549   -0.02956    0.14872
 29 Pd    0.00963    0.03834    0.04283
 30 Pd   -0.00472   -0.00861    0.00570
 31 Pd   -0.01644   -0.00616   -0.01653
 32 Pd    0.01475    0.01269   -0.01246
 33 Au    0.02396    0.00179   -0.12178
 34 Pd   -0.01361    0.02188   -0.02736
 35 Pd   -0.03710   -0.00461   -0.02445
 36 Pd    0.04236   -0.00150    0.03273
 37 Pd   -0.04087   -0.01555    0.01355
 38 Pd   -0.06920   -0.05735   -0.04970
 39 Au   -0.00580    0.01982   -0.05499
 40 Pd    0.01025    0.02281    0.04472
 41 Pd   -0.00851   -0.05993    0.07927
 42 Pd    0.01781    0.01147    0.20230
 43 Pd   -0.00218   -0.05443    0.03596
 44 Pd   -0.01539   -0.01689    0.05427
 45 Au   -0.04672   -0.01422    0.10013
 46 Pd    0.00282   -0.03080    0.03008
 47 Au    0.03335   -0.00425    0.07290
 48 Pd   -0.01572    0.00066   -0.01032
 49 Pd   -0.01304    0.00246   -0.03985
 50 Pd    0.01848   -0.00550   -0.03032
 51 Pd    0.03064   -0.01338   -0.03333
 52 Au   -0.07197   -0.00039   -0.01238
 53 Au    0.03183    0.03419   -0.02818
 54 Pd    0.02449    0.01086    0.01532
 55 Pd    0.00294    0.03878    0.03234
 56 Pd    0.00056    0.02979   -0.06045
 57 Pd   -0.04175    0.03655   -0.02010
 58 Pd   -0.02931    0.00953   -0.11819
 59 Pd    0.00723    0.03645    0.03127
 60 Au    0.00452    0.04052    0.09861
 61 Pd    0.02457    0.00511    0.01927
 62 Pd    0.01978    0.00311    0.00974
 63 Pd   -0.02205    0.00775    0.03188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683039    0.000169   10.014217    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.092556    2.470760    9.990390    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532338    0.015686    9.864554    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958559    2.478777    9.969490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385226    3.294738   12.303224    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952655    0.822220   12.298543    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544692    3.266805   12.308991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105669    0.815790   12.317897    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525126    1.645712   14.640532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944152    4.110150   14.645270    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370283    1.651293   14.649684    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798245    4.097209   14.640140    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213520    4.935033   16.963219    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784183    2.468686   16.959734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365958    4.931453   16.954166    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967833    2.482789   16.946113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555759    4.927429    9.976264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978080    7.363107    9.982398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367008    4.939159   10.005226    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.767417    7.351838    9.980668    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.198943    8.173762   12.283716    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786151    5.723014   12.314037    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380389    8.187558   12.321647    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990784    5.735300   12.333885    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366941    6.566532   14.620969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.767510    9.008074   14.632300    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212641    6.540087   14.635015    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639295    9.009280   14.653036    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389296    0.005036   17.092110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618711    7.344820   16.968781    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540635   -0.020223   16.965655    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802840    7.345221   16.929207    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379717   -0.020859    9.979893    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804265    2.481210    9.868493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891343   -0.004015    9.969608    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308988    2.456117   10.008179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679164    3.266622   12.323878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302440    0.828785   12.318735    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231925    3.288770   12.308452    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.792110    0.836724   12.310441    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236660    1.629577   14.633212    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652280    4.102125   14.629418    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697784    1.644113   14.632308    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113473    4.094310   14.652789    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550941    4.930474   16.943525    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.146699    2.476135   17.052636    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698606    4.953867   16.945136    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.260207    2.480865   17.042107    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226375    4.933446   10.016206    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650817    7.341943    9.980174    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685957    4.902966    9.987891    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118236    7.372614    9.956725    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.561266    8.185295   12.300811    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.105577    5.731490   12.305175    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042898    8.178618   12.306361    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620244    5.715976   12.325924    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052370    6.540171   14.640495    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485522    8.995734   14.657660    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548985    6.545287   14.646022    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966575    9.011738   14.637440    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700259   -0.033267   17.051427    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956436    7.350115   16.934989    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859458   -0.023330   16.945351    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130392    7.344952   16.939366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:42:05  -186.393332  -2.41
iter:   2 19:45:00  -185.883440  -2.54  -2.28
iter:   3 19:47:56  -185.780460  -3.37  -2.55
iter:   4 19:50:51  -185.434168c -3.88  -2.48
iter:   5 19:53:47  -185.411905c -4.46  -2.93
iter:   6 19:56:42  -185.401810c -4.39  -3.09
iter:   7 19:59:40  -185.399533c -4.85  -3.27
iter:   8 20:02:36  -185.397960c -5.06  -3.38
iter:   9 20:05:31  -185.398026c -5.63  -3.48
iter:  10 20:08:27  -185.403720c -5.28  -3.53
iter:  11 20:11:24  -185.398304c -5.41  -3.34
iter:  12 20:14:20  -185.396886c -5.72  -3.59
iter:  13 20:17:17  -185.397144c -6.16  -3.83
iter:  14 20:20:03  -185.396877c -6.45  -3.87
iter:  15 20:22:55  -185.396832c -6.31  -3.95
iter:  16 20:25:47  -185.396913c -6.42  -4.06c
iter:  17 20:28:30  -185.396704c -6.65  -3.97
iter:  18 20:31:24  -185.396529c -6.85  -4.13c
iter:  19 20:34:19  -185.396574c -7.20  -4.28c
iter:  20 20:37:03  -185.396484c -7.04  -4.32c
iter:  21 20:39:51  -185.396464c -7.24  -4.43c
iter:  22 20:42:41  -185.396493c -7.58c -4.50c

Converged after 22 iterations.

Dipole moment: (-30.486968, 5.006687, -0.017190) |e|*Ang

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

Kinetic:       -335.100650
Potential:      +58.895085
External:        +0.000000
XC:             +97.129061
Entropy (-ST):   -3.539918
Local:           -4.550031
--------------------------
Free energy:   -187.166452
Extrapolated:  -185.396493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45831    1.41943
  0   478     -0.44113    1.34618
  0   479     -0.43744    1.32985
  0   480     -0.42353    1.26651

  1   477     -0.39635    1.13633
  1   478     -0.38028    1.05681
  1   479     -0.36285    0.96972
  1   480     -0.35367    0.92392


Fermi level: -0.36891

No gap

Forces in eV/Ang:
  0 Pd    0.02212   -0.00428   -0.02217
  1 Pd    0.03599   -0.00548   -0.01666
  2 Au    0.02076   -0.00611   -0.05316
  3 Pd    0.00710   -0.01608   -0.01838
  4 Pd   -0.02593   -0.06462   -0.02993
  5 Pd   -0.00072    0.00110   -0.02122
  6 Au    0.03869   -0.03878    0.01515
  7 Pd   -0.01068    0.02667    0.01786
  8 Pd    0.00413   -0.00454    0.01195
  9 Pd    0.03160   -0.05795   -0.03174
 10 Pd   -0.00269   -0.06590   -0.01994
 11 Au   -0.00979   -0.01659   -0.01936
 12 Pd    0.00437   -0.02070    0.01006
 13 Pd    0.02202   -0.02748    0.02527
 14 Pd    0.00758   -0.01348    0.00036
 15 Pd   -0.02360   -0.02265    0.01405
 16 Pd   -0.00636    0.00425   -0.01283
 17 Pd   -0.02792    0.01217   -0.01023
 18 Pd    0.01430   -0.02074   -0.01750
 19 Pd    0.02932    0.01791   -0.03810
 20 Au    0.03417    0.03642   -0.01212
 21 Pd    0.00433    0.02922   -0.00450
 22 Pd   -0.02797   -0.00037    0.00026
 23 Pd   -0.00346   -0.00824   -0.04912
 24 Pd    0.01314   -0.01567   -0.01214
 25 Pd    0.03387    0.03400    0.00843
 26 Pd    0.02568    0.03635   -0.02258
 27 Au   -0.01022    0.03562   -0.00965
 28 Au    0.00060   -0.00283    0.02151
 29 Pd    0.00739    0.02033    0.00707
 30 Pd   -0.01174    0.01958    0.02893
 31 Pd   -0.01081    0.03388    0.00280
 32 Pd   -0.00605    0.01650   -0.02008
 33 Au   -0.01281   -0.01130   -0.04784
 34 Pd   -0.02788    0.00204   -0.02603
 35 Pd   -0.02630   -0.00158   -0.01562
 36 Pd   -0.00067   -0.03316    0.06354
 37 Pd    0.04126    0.00126    0.07036
 38 Pd   -0.00355   -0.01730   -0.00672
 39 Au   -0.03686   -0.02446    0.00187
 40 Pd   -0.02754    0.00479    0.02413
 41 Pd   -0.04155   -0.01624    0.03099
 42 Pd    0.02481   -0.03814    0.06669
 43 Pd    0.01213   -0.00594    0.02359
 44 Pd   -0.02280   -0.01875    0.01733
 45 Au    0.01433   -0.00642    0.05948
 46 Pd    0.00237   -0.02603    0.03070
 47 Au   -0.01493   -0.01472    0.05600
 48 Pd   -0.01970   -0.00457   -0.01646
 49 Pd   -0.00241    0.03214   -0.02142
 50 Pd    0.01450    0.01735    0.00277
 51 Pd    0.00856    0.00315   -0.01604
 52 Au   -0.01404    0.06486   -0.00539
 53 Au   -0.04070   -0.01831   -0.01914
 54 Pd    0.00778    0.04062   -0.01737
 55 Pd    0.03175   -0.00424    0.00481
 56 Pd   -0.00343   -0.01233   -0.01294
 57 Pd   -0.02240    0.07242   -0.00722
 58 Pd   -0.03066    0.02482   -0.00498
 59 Pd   -0.00209    0.00823    0.00492
 60 Au    0.01319   -0.00481    0.03804
 61 Pd   -0.00038    0.02678   -0.00586
 62 Pd   -0.00388    0.02144    0.02610
 63 Pd   -0.00384    0.02103   -0.00063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685024   -0.001282   10.013272    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094394    2.472208    9.987663    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532984    0.015470    9.841601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960014    2.479490    9.962470    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385852    3.286858   12.294907    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949242    0.819501   12.290142    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547657    3.263885   12.308436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107367    0.816480   12.315769    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521901    1.645403   14.645896    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946312    4.104849   14.641574    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369356    1.641839   14.651735    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797953    4.094641   14.639326    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213213    4.933780   16.966485    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785496    2.467187   16.963890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366204    4.932299   16.954708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966591    2.482369   16.947717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556270    4.930260    9.973211    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976179    7.363540    9.978056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367786    4.938637   10.002468    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.768615    7.353328    9.972463    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.202241    8.180348   12.274163    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786591    5.725102   12.314016    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378116    8.187338   12.320791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989896    5.733835   12.329927    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368552    6.565319   14.618159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769243    9.013116   14.635445    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215403    6.544359   14.630747    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.640495    9.014477   14.656689    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389144    0.003785   17.113219    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618660    7.346280   16.972598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539610   -0.020240   16.970601    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801807    7.345759   16.926319    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380067   -0.020123    9.975094    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804602    2.481741    9.846517    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.889911   -0.002907    9.963488    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306816    2.455683   10.006427    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680113    3.263232   12.332305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305750    0.828330   12.326602    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229105    3.285176   12.303879    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.788768    0.837405   12.304607    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.236771    1.630879   14.638698    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648400    4.098190   14.637317    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700667    1.640736   14.652470    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114489    4.091157   14.658648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549121    4.929681   16.946651    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.147034    2.475653   17.072908    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698442    4.953279   16.949375    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.259481    2.480416   17.059431    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224647    4.934830   10.015795    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.651290    7.342933    9.974479    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686697    4.903287    9.986379    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120473    7.372592    9.949121    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.559064    8.192450   12.296804    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.102430    5.728116   12.300099    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043407    8.182801   12.303644    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622439    5.715046   12.327875    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051876    6.539438   14.638143    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481375    9.003551   14.660001    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545189    6.547361   14.642229    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968212    9.014428   14.640724    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701420   -0.033490   17.068699    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956922    7.350969   16.933073    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859640   -0.023126   16.948364    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129879    7.345164   16.939023    ( 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 20:46:49  -185.902207  -2.80
iter:   2 20:49:37  -186.983436  -2.76  -2.45
iter:   3 20:52:19  -185.946145  -3.03  -2.24
iter:   4 20:55:12  -185.419487  -3.93  -2.46
iter:   5 20:58:04  -185.415747  -4.67  -3.19
iter:   6 21:00:57  -185.410441c -4.80  -3.26
iter:   7 21:03:49  -185.408318c -4.96  -3.39
iter:   8 21:06:42  -185.407782c -5.51  -3.58
iter:   9 21:09:34  -185.407461c -5.99  -3.64
iter:  10 21:12:27  -185.407571c -5.80  -3.73
iter:  11 21:15:20  -185.407761c -5.83  -3.79
iter:  12 21:18:13  -185.407203c -6.31  -3.81
iter:  13 21:21:03  -185.407020c -6.77  -3.99
iter:  14 21:23:54  -185.406940c -6.71  -4.07c
iter:  15 21:26:34  -185.406888c -6.78  -4.20c
iter:  16 21:29:23  -185.406801c -7.01  -4.24c
iter:  17 21:32:04  -185.406773c -7.15  -4.36c
iter:  18 21:34:52  -185.406809c -7.33  -4.38c
iter:  19 21:37:39  -185.406771c -7.52c -4.39c

Converged after 19 iterations.

Dipole moment: (-29.740836, 5.427290, -0.016625) |e|*Ang

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

Kinetic:       -340.055164
Potential:      +63.018831
External:        +0.000000
XC:             +97.956156
Entropy (-ST):   -3.535495
Local:           -4.558846
--------------------------
Free energy:   -187.174519
Extrapolated:  -185.406771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46156    1.42115
  0   478     -0.44405    1.34658
  0   479     -0.43971    1.32737
  0   480     -0.42560    1.26299

  1   477     -0.39905    1.13573
  1   478     -0.38277    1.05509
  1   479     -0.36536    0.96811
  1   480     -0.35648    0.92385


Fermi level: -0.37174

No gap

Forces in eV/Ang:
  0 Pd    0.01174    0.01277   -0.00557
  1 Pd    0.02395   -0.01391    0.00796
  2 Au    0.01411    0.00570    0.00129
  3 Pd   -0.00417   -0.02343   -0.00805
  4 Pd   -0.01583   -0.02572   -0.00701
  5 Pd    0.00147    0.01625   -0.00122
  6 Au    0.01620   -0.02350    0.01384
  7 Pd   -0.02879    0.02639    0.02732
  8 Pd    0.02003    0.00928   -0.00291
  9 Pd    0.02932   -0.03497   -0.01285
 10 Pd    0.00359   -0.00936   -0.02019
 11 Au   -0.02014   -0.01003   -0.02912
 12 Pd    0.00041   -0.00410   -0.01411
 13 Pd    0.00325   -0.02576    0.00718
 14 Pd    0.00137   -0.02500   -0.01832
 15 Pd   -0.01010   -0.02288    0.00083
 16 Pd   -0.00713   -0.01711   -0.00650
 17 Pd   -0.01437    0.01767    0.00694
 18 Pd    0.01997   -0.01305   -0.00828
 19 Pd    0.02189    0.01369   -0.00713
 20 Au   -0.00017    0.00105    0.01908
 21 Pd    0.00764    0.02669   -0.01621
 22 Pd   -0.00300   -0.00163    0.00284
 23 Pd   -0.00704    0.00572   -0.03501
 24 Pd   -0.00473   -0.01228   -0.01160
 25 Pd    0.02351    0.00132   -0.01944
 26 Pd    0.01569    0.02268   -0.00622
 27 Au   -0.02227   -0.00517   -0.02100
 28 Au   -0.00171    0.00243   -0.03349
 29 Pd    0.00819    0.01023   -0.01995
 30 Pd   -0.00042    0.02116    0.02650
 31 Pd   -0.00503    0.02981    0.00491
 32 Pd   -0.01144    0.01431   -0.02749
 33 Au   -0.00873   -0.01302    0.01010
 34 Pd   -0.01152    0.01160   -0.00588
 35 Pd   -0.00369   -0.00155    0.01855
 36 Pd   -0.01681   -0.03943    0.04405
 37 Pd    0.03519    0.02227    0.04433
 38 Pd    0.01243   -0.00465    0.00724
 39 Au   -0.00012   -0.00273    0.01307
 40 Pd   -0.02772    0.00109    0.00049
 41 Pd   -0.02607   -0.00696    0.00512
 42 Pd    0.00972   -0.01934    0.01649
 43 Pd    0.00953    0.00671    0.01089
 44 Pd   -0.00554   -0.00974   -0.01315
 45 Au    0.01500    0.00359    0.01303
 46 Pd    0.00001   -0.02225    0.01508
 47 Au   -0.01015   -0.01431    0.01813
 48 Pd   -0.00751   -0.00973   -0.00648
 49 Pd    0.00652    0.02396   -0.00730
 50 Pd   -0.00311    0.00631    0.01346
 51 Pd   -0.00787    0.00739    0.00837
 52 Au   -0.00849    0.00947    0.02082
 53 Au   -0.00713    0.01072    0.01367
 54 Pd    0.00819    0.00476   -0.01037
 55 Pd    0.00753   -0.01029   -0.01244
 56 Pd   -0.00244   -0.00828    0.00067
 57 Pd    0.00420    0.03722   -0.00790
 58 Pd   -0.01050    0.01739   -0.00399
 59 Pd   -0.01048   -0.01568    0.00367
 60 Au    0.00170   -0.01722   -0.00345
 61 Pd   -0.00802    0.02018   -0.01682
 62 Pd   -0.00606    0.01712    0.02271
 63 Pd   -0.00190    0.02468   -0.01349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686837   -0.000088   10.012614    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097447    2.470876    9.988406    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.534528    0.015877    9.838813    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959845    2.476904    9.960324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384732    3.282745   12.292437    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948522    0.820394   12.288224    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549188    3.261576   12.309638    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104946    0.819193   12.317852    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523572    1.646386   14.646881    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949969    4.100216   14.639698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369555    1.639156   14.650383    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795713    4.093208   14.636002    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213121    4.933158   16.965196    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785893    2.464046   16.965247    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366428    4.929570   16.952518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965460    2.479574   16.947970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.555456    4.928729    9.972336    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.974176    7.365649    9.978217    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370233    4.936967   10.001034    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.771455    7.355347    9.970494    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.202632    8.181994   12.274034    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787661    5.728349   12.312168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377617    8.187193   12.320773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988372    5.734206   12.325287    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368328    6.563605   14.616555    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772072    9.014071   14.633981    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217509    6.547427   14.629559    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638601    9.014751   14.655429    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.388637    0.003726   17.112221    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.619693    7.347874   16.970775    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539545   -0.017803   16.974298    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801092    7.349120   16.926323    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378904   -0.018211    9.971235    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.803743    2.480136    9.844824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888264   -0.001214    9.962209    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.305933    2.455446   10.008345    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678906    3.258640   12.338348    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309607    0.830538   12.332506    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.229542    3.283812   12.303661    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.788773    0.837551   12.304230    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.233822    1.631459   14.639897    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644685    4.096563   14.639674    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702151    1.638111   14.659036    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115846    4.091280   14.660742    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548291    4.928534   16.945615    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.148063    2.475663   17.077193    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698376    4.950447   16.951782    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258911    2.478423   17.063706    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223512    4.933891   10.015046    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.651939    7.345888    9.972848    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686473    4.903945    9.987802    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120043    7.373427    9.948955    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.557575    8.194509   12.298292    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.101866    5.728381   12.300772    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044391    8.183998   12.302069    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623511    5.713813   12.326567    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051498    6.538721   14.637950    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480806    9.008829   14.659777    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543387    6.549557   14.640906    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967461    9.013123   14.642011    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701676   -0.034790   17.070586    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956074    7.353354   16.930802    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859139   -0.021133   16.951455    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129477    7.348130   16.937398    ( 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 21:41:48  -185.489219  -3.44
iter:   2 21:44:38  -185.584875  -3.58  -2.87
iter:   3 21:47:28  -185.557042c -3.84  -2.71
iter:   4 21:50:17  -185.412903c -4.51  -2.72
iter:   5 21:53:06  -185.412330c -5.35  -3.55
iter:   6 21:55:56  -185.411452c -5.61  -3.63
iter:   7 21:58:46  -185.410956c -5.69  -3.74
iter:   8 22:01:37  -185.411035c -6.07  -3.89
iter:   9 22:04:25  -185.410832c -6.50  -4.00
iter:  10 22:07:15  -185.411405c -6.41  -4.06c
iter:  11 22:10:04  -185.410987c -6.43  -3.89
iter:  12 22:12:53  -185.410889c -7.00  -4.24c
iter:  13 22:15:43  -185.410902c -7.14  -4.33c
iter:  14 22:18:32  -185.410948c -7.31  -4.36c
iter:  15 22:21:21  -185.410858c -7.41c -4.46c

Converged after 15 iterations.

Dipole moment: (-29.438927, 5.160140, -0.015400) |e|*Ang

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

Kinetic:       -340.616586
Potential:      +63.470005
External:        +0.000000
XC:             +98.055214
Entropy (-ST):   -3.534327
Local:           -4.552327
--------------------------
Free energy:   -187.178022
Extrapolated:  -185.410858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46275    1.42239
  0   478     -0.44473    1.34566
  0   479     -0.44030    1.32599
  0   480     -0.42628    1.26201

  1   477     -0.40008    1.13638
  1   478     -0.38339    1.05374
  1   479     -0.36637    0.96868
  1   480     -0.35762    0.92508


Fermi level: -0.37263

No gap

Forces in eV/Ang:
  0 Pd   -0.00115    0.00699    0.00117
  1 Pd    0.00107   -0.00109    0.01050
  2 Au   -0.00286   -0.00196    0.00875
  3 Pd   -0.00568   -0.00270   -0.00889
  4 Pd   -0.00533    0.02048   -0.01377
  5 Pd    0.01113   -0.00425    0.00647
  6 Au   -0.00397    0.01463   -0.00115
  7 Pd   -0.00968    0.00170    0.01940
  8 Pd    0.00718    0.00163   -0.00062
  9 Pd   -0.00151    0.01422   -0.00362
 10 Pd   -0.00171    0.00477   -0.01784
 11 Au    0.00045    0.01412   -0.01455
 12 Pd   -0.00790    0.00149   -0.02449
 13 Pd   -0.00005    0.00143    0.00069
 14 Pd    0.00061   -0.00569   -0.01995
 15 Pd   -0.00224   -0.00595    0.00577
 16 Pd   -0.00516   -0.01158    0.00295
 17 Pd   -0.00122    0.01033    0.01290
 18 Pd    0.00749    0.00149   -0.00066
 19 Pd    0.00257    0.01037    0.00447
 20 Au    0.00049   -0.00493   -0.00309
 21 Pd   -0.00441    0.00050   -0.01632
 22 Pd   -0.00375   -0.00255   -0.00834
 23 Pd    0.00506   -0.00390   -0.01877
 24 Pd   -0.00689   -0.00878   -0.00439
 25 Pd   -0.00234   -0.00895   -0.00556
 26 Pd   -0.00798   -0.01758    0.00616
 27 Au   -0.00587   -0.00502   -0.01813
 28 Au   -0.00683   -0.00572   -0.02586
 29 Pd    0.00569   -0.00077   -0.01693
 30 Pd   -0.00045    0.00823    0.01277
 31 Pd   -0.00310    0.00220   -0.00292
 32 Pd   -0.00064    0.00333   -0.01706
 33 Au    0.00204   -0.00214    0.01093
 34 Pd    0.00746    0.00483    0.01183
 35 Pd    0.00764    0.00098    0.01631
 36 Pd    0.00204    0.01099    0.01432
 37 Pd   -0.00051   -0.00865    0.00843
 38 Pd    0.00373    0.01583    0.00409
 39 Au    0.00607   -0.01020   -0.00375
 40 Pd   -0.00075    0.00054    0.00221
 41 Pd   -0.00287    0.00534    0.00220
 42 Pd    0.00059   -0.00062    0.01188
 43 Pd   -0.00095    0.01047    0.00252
 44 Pd    0.00670    0.00504   -0.02294
 45 Au   -0.00074    0.00319    0.00824
 46 Pd   -0.00071   -0.00928    0.00347
 47 Au    0.00066   -0.00223    0.01172
 48 Pd    0.00088   -0.00917   -0.00594
 49 Pd    0.00356    0.00752    0.00255
 50 Pd   -0.00055   -0.00555    0.01759
 51 Pd   -0.00248    0.00215    0.01086
 52 Au    0.01017    0.00816   -0.00235
 53 Au   -0.00040   -0.01252    0.00538
 54 Pd   -0.00644    0.00156   -0.00319
 55 Pd   -0.00052   -0.00584   -0.01070
 56 Pd   -0.00065   -0.00940    0.00482
 57 Pd    0.00195   -0.00126   -0.00772
 58 Pd    0.00866   -0.01289    0.00744
 59 Pd   -0.00067   -0.01060    0.00250
 60 Au    0.00381   -0.00650   -0.00368
 61 Pd   -0.00253   -0.00867   -0.01223
 62 Pd   -0.00146    0.00663    0.02022
 63 Pd   -0.00456    0.00375   -0.01061

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.749    56.748   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    293.204   293.204   1.0% |
Hamiltonian:                                36.599     0.146   0.0% |
 Atomic:                                     6.251     3.696   0.0% |
  XC Correction:                             2.555     2.555   0.0% |
 Calculate atomic Hamiltonians:             21.629    21.629   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 8.456     8.456   0.0% |
LCAO initialization:                       304.109     0.504   0.0% |
 LCAO eigensolver:                          15.856     0.004   0.0% |
  Calculate projections:                     0.197     0.197   0.0% |
  DenseAtomicCorrection:                     0.130     0.130   0.0% |
  Distribute overlap matrix:                 1.841     1.841   0.0% |
  Orbital Layouts:                           2.160     2.160   0.0% |
  Potential matrix:                         11.425    11.425   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             284.344   284.344   1.0% |
 Set positions (LCAO WFS):                   3.405     1.037   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.721     1.721   0.0% |
  ST tci:                                    0.526     0.526   0.0% |
  mktci:                                     0.116     0.116   0.0% |
PWDescriptor:                                0.772     0.772   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               27117.335   989.348   3.5% ||
 Davidson:                               23595.417  5218.829  18.7% |------|
  Apply H:                                1894.640  1866.287   6.7% |--|
   HMM T:                                   28.352    28.352   0.1% |
  Subspace diag:                          3653.263     0.046   0.0% |
   calc_h_matrix:                         2472.555   718.913   2.6% ||
    Apply H:                              1753.641  1724.236   6.2% |-|
     HMM T:                                 29.406    29.406   0.1% |
   diagonalize:                            106.363   106.363   0.4% |
   rotate_psi:                            1074.298  1074.298   3.8% |-|
  calc. matrices:                         8290.959  4737.915  17.0% |------|
   Apply H:                               3553.043  3496.663  12.5% |----|
    HMM T:                                  56.380    56.380   0.2% |
  diagonalize:                            2432.402  2432.402   8.7% |--|
  rotate_psi:                             2105.324  2105.324   7.5% |--|
 Density:                                 1580.953     0.010   0.0% |
  Atomic density matrices:                   4.044     4.044   0.0% |
  Mix:                                     609.572   609.572   2.2% ||
  Multipole moments:                         0.234     0.234   0.0% |
  Pseudo density:                          967.093   967.084   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              862.692     3.410   0.0% |
  Atomic:                                  163.785   104.602   0.4% |
   XC Correction:                           59.183    59.183   0.2% |
  Calculate atomic Hamiltonians:           494.155   494.155   1.8% ||
  Communicate:                               1.096     1.096   0.0% |
  Poisson:                                   1.798     1.798   0.0% |
  XC 3D grid:                              198.449   198.449   0.7% |
 Orthonormalize:                            88.925     0.003   0.0% |
  calc_s_matrix:                            13.227    13.227   0.0% |
  inverse-cholesky:                          4.126     4.126   0.0% |
  projections:                              50.961    50.961   0.2% |
  rotate_psi_s:                             20.608    20.608   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     122.307   122.307   0.4% |
-------------------------------------------------------------------
Total:                                             27931.136 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:22:07 2023
