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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 11:44:18 2023
Arch:   x86_64
Pid:    84499
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.29 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Pd    Au     PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Pd            
       Au     Pd    PAu    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PAu    PPd    Pd                
                                                            
                Pd    PAu    AAu    PPd    Au               
           Pd    PAu    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 11:49:35  -234.837749
iter:   2 11:51:30  -219.350645  -1.31  -1.20
iter:   3 11:53:25  -232.223949  -1.34  -1.26
iter:   4 11:55:20  -206.957443  -1.15  -1.24
iter:   5 11:57:12  -197.909593  -0.72  -1.39
iter:   6 11:59:06  -189.033823  -1.89  -1.73
iter:   7 12:01:00  -184.029219  -2.01  -1.79
iter:   8 12:02:53  -182.765828  -2.39  -1.85
iter:   9 12:04:48  -181.711491  -2.05  -1.93
iter:  10 12:06:42  -182.134388  -2.67  -2.11
iter:  11 12:08:37  -181.894999c -2.98  -2.13
iter:  12 12:10:31  -181.391057  -3.30  -2.17
iter:  13 12:12:26  -181.127012  -3.09  -2.25
iter:  14 12:14:21  -181.030558c -3.09  -2.42
iter:  15 12:16:15  -180.987168c -3.58  -2.55
iter:  16 12:18:09  -180.997272c -4.09  -2.67
iter:  17 12:20:03  -181.077035c -3.96  -2.72
iter:  18 12:21:58  -180.955345c -4.05  -2.61
iter:  19 12:23:52  -180.938278c -3.88  -2.88
iter:  20 12:25:46  -180.933809c -4.63  -3.10
iter:  21 12:27:40  -180.931298c -5.07  -3.18
iter:  22 12:29:34  -180.932612c -4.89  -3.24
iter:  23 12:31:28  -180.939054c -4.87  -3.29
iter:  24 12:33:22  -180.928841c -5.19  -3.18
iter:  25 12:35:17  -180.928261c -5.75  -3.47
iter:  26 12:37:11  -180.928310c -5.85  -3.53
iter:  27 12:39:05  -180.927925c -6.04  -3.59
iter:  28 12:40:58  -180.928501c -6.08  -3.63
iter:  29 12:42:52  -180.928305c -6.16  -3.67
iter:  30 12:44:47  -180.928371c -6.42  -3.65
iter:  31 12:46:42  -180.928314c -6.58  -3.74
iter:  32 12:48:37  -180.928369c -6.33  -3.83
iter:  33 12:50:33  -180.928177c -6.48  -3.95
iter:  34 12:52:28  -180.928347c -6.80  -4.00
iter:  35 12:54:22  -180.928161c -6.98  -4.12c
iter:  36 12:56:17  -180.928252c -7.00  -4.09c
iter:  37 12:58:12  -180.928134c -7.15  -4.19c
iter:  38 13:00:07  -180.928048c -7.16  -4.29c
iter:  39 13:02:03  -180.927960c -7.60c -4.38c

Converged after 39 iterations.

Dipole moment: (-32.395495, -0.386972, 0.038737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -304.969306
Potential:      +38.389223
External:        +0.000000
XC:             +91.854370
Entropy (-ST):   -3.497994
Local:           -4.453250
--------------------------
Free energy:   -182.676957
Extrapolated:  -180.927960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50671    1.45912
  0   470     -0.49461    1.41009
  0   471     -0.47946    1.34515
  0   472     -0.45761    1.24559

  1   469     -0.46183    1.26530
  1   470     -0.43596    1.14148
  1   471     -0.42250    1.07503
  1   472     -0.41067    1.01598


Fermi level: -0.40747

No gap

Forces in eV/Ang:
  0 Pd   -0.00442    0.07645   -0.03487
  1 Pd   -0.07514    0.03198   -0.15975
  2 Pd    0.00193    0.04412   -0.07427
  3 Pd    0.02644   -0.09058   -0.17191
  4 Au    0.25575    0.13544   -0.18085
  5 Pd    0.19038   -0.38249   -0.24156
  6 Au   -0.14805    0.34015   -0.25698
  7 Au   -0.21375   -0.26737   -0.21864
  8 Au   -0.11546    0.12873    0.21195
  9 Pd    0.13813    0.44304    0.46469
 10 Au    0.25885   -0.00949    0.23055
 11 Pd   -0.15147    0.28998    0.27921
 12 Pd   -0.07653    0.16612   -0.09649
 13 Pd   -0.09455    0.10371   -0.07727
 14 Pd    0.03200    0.15186    0.00731
 15 Pd   -0.09910   -0.00651   -0.05030
 16 Au    0.00967   -0.00238   -0.42262
 17 Pd    0.09970   -0.00908   -0.06183
 18 Pd    0.00649   -0.04196    0.03470
 19 Pd   -0.01198   -0.10654    0.19261
 20 Pd    0.05255    0.13848    0.12246
 21 Pd    0.09569   -0.08759   -0.00692
 22 Pd   -0.00275    0.14642    0.22337
 23 Pd    0.21000   -0.34899    0.02854
 24 Pd    0.00154   -0.33525   -0.04219
 25 Pd   -0.16069    0.09734   -0.07046
 26 Pd    0.12797   -0.38857   -0.19817
 27 Pd    0.03172   -0.09248    0.06605
 28 Pd    0.05596   -0.10178   -0.09353
 29 Au   -0.04716   -0.15959    0.60670
 30 Pd    0.07482   -0.08741   -0.19469
 31 Pd    0.07917    0.09611    0.06720
 32 Pd    0.06110   -0.05670   -0.02227
 33 Pd   -0.05528    0.12514    0.09014
 34 Pd   -0.02310    0.03304    0.11512
 35 Pd   -0.18191    0.12177   -0.10416
 36 Pd   -0.17726    0.07810   -0.09615
 37 Pd    0.11101   -0.04564   -0.16605
 38 Pd    0.14230   -0.19335   -0.12132
 39 Pd   -0.15198    0.07071   -0.33009
 40 Au   -0.02541    0.18084   -0.21083
 41 Pd    0.01939    0.00282   -0.09248
 42 Pd    0.05625    0.26023    0.08928
 43 Pd   -0.11700   -0.09957   -0.19863
 44 Pd    0.00558    0.17670    0.08695
 45 Pd    0.13633    0.13846    0.03838
 46 Au    0.08055    0.05689    0.63952
 47 Pd   -0.04679   -0.10315    0.07931
 48 Au    0.00101    0.01119   -0.42310
 49 Pd    0.05052   -0.10950    0.07788
 50 Pd   -0.00770   -0.01733    0.06091
 51 Pd   -0.19542    0.03280    0.07566
 52 Pd   -0.06298    0.13769    0.08447
 53 Pd    0.10564    0.04402    0.16915
 54 Pd    0.01177   -0.03992    0.06855
 55 Pd    0.10941    0.15604   -0.09221
 56 Pd   -0.23002   -0.18789   -0.20508
 57 Pd   -0.13678   -0.26636   -0.18430
 58 Au    0.15926    0.05144   -0.46905
 59 Pd    0.18277    0.00618    0.15564
 60 Au    0.14702   -0.41663    0.42231
 61 Au   -0.30938    0.10820    0.67453
 62 Pd   -0.21402   -0.12805   -0.05544

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701829    0.007645    9.996513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113522    2.460570    9.984025    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539993    0.004412    9.992573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961209    2.448314    9.982809    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.402905    3.290040   12.298748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977603    0.780875   12.292676    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.524995    3.310511   12.291135    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.099661    0.792387   12.294968    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528254    1.651121   14.654861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972378    4.139924   14.680134    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403215    1.637299   14.656720    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780947    4.124618   14.661587    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207205    4.931357   16.940849    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786639    2.467743   16.942771    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961765    2.472558   16.951229    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529890    4.914093    9.994970    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959532    7.371878    9.957738    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387300    4.913836    9.993817    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796742    7.367920   10.003470    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213660    8.180587   12.336094    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801349    5.747716   12.329078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386898    8.182481   12.316141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958290    5.748510   12.339169    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398329    6.518094   14.636519    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796248    8.976839   14.629446    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198789    6.562726   14.626619    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646420    8.971507   14.613848    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380501   -0.009248   16.957103    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639219    7.361938   16.941145    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.535085   -0.015959   17.011168    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803576    7.363375   16.931029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385247    0.009611   10.006720    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802204    2.451702    9.997773    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.859215    0.012514   10.009014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281197    2.460676   10.011512    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684081    3.288673   12.306417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.265781    0.826934   12.307218    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.225959    3.271932   12.300228    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.810324    0.799789   12.304701    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199661    1.645319   14.600656    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631081    4.113704   14.612582    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704211    1.638530   14.624418    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126661    4.121643   14.642593    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528101    4.904787   16.930635    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121594    2.475042   16.959193    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.715905    4.928590   16.954336    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291562    2.463062   17.014450    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210179    4.904429   10.007931    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633723    7.373235    9.957690    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707324    4.903794   10.007788    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120267    7.370383   10.006091    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.520259    8.194520   12.324399    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114738    5.747637   12.325279    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062951    8.195642   12.333748    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634799    5.729877   12.323688    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063328    6.568596   14.624444    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.448149    8.991575   14.613157    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526122    6.526357   14.615235    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.974491    9.015508   14.586760    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.720549    0.000618   16.966061    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.973267    7.330453   16.992728    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.833805    0.010820   17.017951    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.099634    7.359311   16.944954    ( 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 13:05:52  -188.784186  -1.48
iter:   2 13:07:50  -201.142369  -1.64  -1.91
iter:   3 13:09:48  -182.608541  -2.13  -1.70
iter:   4 13:11:47  -181.622688  -2.81  -2.25
iter:   5 13:13:44  -181.483671  -3.15  -2.46
iter:   6 13:15:42  -181.394205c -3.31  -2.54
iter:   7 13:17:40  -181.283003c -3.64  -2.61
iter:   8 13:19:38  -181.261345c -3.74  -2.83
iter:   9 13:21:39  -181.255155c -4.31  -2.98
iter:  10 13:23:39  -181.253548c -4.81  -3.06
iter:  11 13:25:37  -181.255748c -4.87  -3.09
iter:  12 13:33:38  -181.250418c -4.76  -3.11
iter:  13 13:36:24  -181.249195c -4.89  -3.18
iter:  14 13:39:11  -181.246377c -5.25  -3.29
iter:  15 13:41:51  -181.246063c -5.58  -3.39
iter:  16 13:44:32  -181.246181c -5.56  -3.45
iter:  17 13:47:18  -181.248061c -5.58  -3.50
iter:  18 13:49:59  -181.245454c -5.72  -3.44
iter:  19 13:52:41  -181.245351c -5.89  -3.59
iter:  20 13:55:25  -181.245000c -6.07  -3.68
iter:  21 13:58:09  -181.244835c -5.99  -3.75
iter:  22 14:00:33  -181.244732c -6.11  -3.84
iter:  23 14:03:06  -181.245249c -6.25  -3.90
iter:  24 14:05:39  -181.244683c -6.67  -3.84
iter:  25 14:08:23  -181.244809c -6.94  -3.99
iter:  26 14:11:04  -181.244765c -6.63  -4.01c
iter:  27 14:13:45  -181.244796c -6.74  -4.12c
iter:  28 14:16:26  -181.244772c -7.06  -4.20c
iter:  29 14:19:07  -181.244892c -7.48c -4.28c

Converged after 29 iterations.

Dipole moment: (-32.745557, -4.364908, 0.031657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -319.666960
Potential:      +50.662195
External:        +0.000000
XC:             +93.910187
Entropy (-ST):   -3.504815
Local:           -4.397906
--------------------------
Free energy:   -182.997299
Extrapolated:  -181.244892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51461    1.46422
  0   470     -0.49637    1.38969
  0   471     -0.48433    1.33751
  0   472     -0.46162    1.23334

  1   469     -0.46486    1.24860
  1   470     -0.44009    1.12932
  1   471     -0.42494    1.05428
  1   472     -0.41667    1.01297


Fermi level: -0.41408

No gap

Forces in eV/Ang:
  0 Pd   -0.05615    0.01437   -0.09160
  1 Pd   -0.04415   -0.00682   -0.11529
  2 Pd    0.00004   -0.00888   -0.07114
  3 Pd    0.00985   -0.03401   -0.08015
  4 Au   -0.01719   -0.02477    0.08639
  5 Pd    0.01404    0.00934    0.03476
  6 Au    0.04691   -0.06335    0.04589
  7 Au    0.05117    0.05425    0.00819
  8 Au    0.08147   -0.03737   -0.07404
  9 Pd    0.13030    0.04561    0.16509
 10 Au   -0.12280    0.03412   -0.09873
 11 Pd   -0.04012    0.09478    0.13968
 12 Pd    0.00468    0.07190   -0.08800
 13 Pd    0.01937    0.12093   -0.00671
 14 Pd    0.00647    0.05023    0.02493
 15 Pd   -0.01128    0.05429   -0.06638
 16 Au   -0.01483    0.00625   -0.17850
 17 Pd    0.01603    0.02654   -0.01892
 18 Pd    0.02495   -0.00373    0.04343
 19 Pd    0.08589   -0.10582   -0.06340
 20 Pd    0.05602    0.02894    0.02422
 21 Pd   -0.04785   -0.14450   -0.15239
 22 Pd    0.03276    0.12749    0.00093
 23 Pd   -0.01495   -0.05132    0.12698
 24 Pd    0.08253   -0.04767    0.06887
 25 Pd    0.02391   -0.01938   -0.03571
 26 Pd   -0.07314   -0.00418    0.04204
 27 Pd   -0.08394   -0.08346    0.01349
 28 Pd    0.01435   -0.05961   -0.08878
 29 Au    0.05800   -0.04709    0.23935
 30 Pd    0.03298   -0.07588   -0.09800
 31 Pd    0.06460    0.00309   -0.01741
 32 Pd    0.03651   -0.04219   -0.07380
 33 Pd    0.00369    0.02021    0.00170
 34 Pd    0.00305    0.00371   -0.00539
 35 Pd    0.00746    0.01221   -0.02486
 36 Pd   -0.05440    0.03331   -0.11727
 37 Pd   -0.02777    0.03185   -0.04614
 38 Pd   -0.00775   -0.02211   -0.03661
 39 Pd    0.04928    0.03148    0.02475
 40 Au   -0.02434   -0.00672    0.12017
 41 Pd   -0.04680    0.07857    0.02475
 42 Pd   -0.04475    0.04748   -0.04794
 43 Pd   -0.08438   -0.03200   -0.03173
 44 Pd   -0.01441    0.07542    0.07479
 45 Pd   -0.00193    0.04728   -0.02057
 46 Au   -0.00821    0.05299    0.21546
 47 Pd   -0.01086   -0.03098    0.07171
 48 Au    0.01341    0.00709   -0.14300
 49 Pd    0.00819   -0.01952    0.04899
 50 Pd   -0.01522    0.00913    0.06200
 51 Pd   -0.00287   -0.05635   -0.09729
 52 Pd   -0.08569    0.10436   -0.02243
 53 Pd   -0.03362   -0.09370   -0.13622
 54 Pd   -0.00249    0.13028   -0.08927
 55 Pd   -0.01978   -0.02158   -0.04481
 56 Pd    0.09275   -0.04423    0.08058
 57 Pd    0.05340    0.08553    0.02497
 58 Au   -0.09029   -0.09330    0.20076
 59 Pd   -0.03543   -0.04567   -0.01486
 60 Au    0.00675   -0.08485    0.02021
 61 Au    0.01354   -0.06903    0.15157
 62 Pd   -0.01804   -0.04085   -0.07434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695512    0.010503    9.985751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107373    2.460339    9.968570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540029    0.004151    9.983437    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962741    2.443038    9.971061    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405209    3.289517   12.305375    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982302    0.775608   12.292561    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.527772    3.309072   12.292004    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.101829    0.794014   12.292275    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535412    1.649086   14.650120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989146    4.152299   14.706153    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393823    1.640938   14.649540    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773988    4.139938   14.681724    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206463    4.942092   16.929472    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787235    2.482903   16.940751    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963012    2.480647   16.954121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527002    4.920023    9.986758    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958041    7.372534    9.930920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390726    4.916638    9.990694    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.799624    7.366814   10.008871    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223014    8.167062   12.332217    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.808445    5.753216   12.333790    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383153    8.164967   12.299079    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961888    5.765102   12.342955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400128    6.506633   14.651111    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805452    8.966012   14.636410    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198800    6.562176   14.621487    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640395    8.964638   14.615258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371689   -0.020054   16.959691    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641737    7.353632   16.929729    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.540758   -0.023827   17.047787    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808477    7.353496   16.916920    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.393736    0.011538   10.005892    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807272    2.446076    9.989198    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858714    0.016824   10.010688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.281155    2.461633   10.012811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.681911    3.292038   12.301935    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256810    0.831925   12.292591    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.224700    3.274722   12.292360    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.811808    0.794144   12.298629    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202636    1.649986   14.597968    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.627956    4.115938   14.622471    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699326    1.647315   14.625646    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122611    4.131214   14.638733    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516787    4.899587   16.923832    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120083    2.486343   16.968944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717938    4.936131   16.952681    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.291976    2.469892   17.048953    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208200    4.899284   10.017213    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.635231    7.374207    9.934813    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709067    4.899819   10.014520    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118447    7.371113   10.013990    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.516718    8.188794   12.314826    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104169    5.761512   12.324177    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060954    8.185947   12.321386    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634717    5.743708   12.314889    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062932    6.568768   14.617941    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.454673    8.983559   14.618738    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529806    6.531478   14.614974    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.967075    9.005979   14.601357    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719621   -0.004359   16.966974    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.976441    7.314149   17.001937    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.830212    0.004926   17.045926    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.094100    7.352657   16.935772    ( 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 14:23:02  -183.334593  -2.12
iter:   2 14:25:44  -185.153638  -2.23  -2.18
iter:   3 14:28:25  -183.208710  -2.49  -2.05
iter:   4 14:31:05  -181.456576  -3.26  -2.18
iter:   5 14:33:43  -181.337610  -3.89  -2.73
iter:   6 14:36:21  -181.320107c -4.16  -2.95
iter:   7 14:39:00  -181.311283c -4.51  -3.03
iter:   8 14:41:39  -181.305685c -4.31  -3.16
iter:   9 14:44:18  -181.304633c -4.90  -3.32
iter:  10 14:47:00  -181.308430c -5.16  -3.39
iter:  11 14:49:40  -181.304755c -5.34  -3.29
iter:  12 14:52:21  -181.303003c -5.47  -3.46
iter:  13 14:55:04  -181.302741c -5.58  -3.64
iter:  14 14:57:46  -181.302717c -6.03  -3.73
iter:  15 15:00:25  -181.302527c -6.31  -3.82
iter:  16 15:03:05  -181.302550c -6.18  -3.86
iter:  17 15:05:45  -181.302926c -6.21  -3.81
iter:  18 15:08:24  -181.302135c -6.43  -3.82
iter:  19 15:11:03  -181.302073c -6.76  -4.10c
iter:  20 15:13:41  -181.302111c -6.70  -4.17c
iter:  21 15:16:27  -181.302037c -6.96  -4.28c
iter:  22 15:19:12  -181.302030c -6.83  -4.35c
iter:  23 15:21:56  -181.302143c -7.24  -4.29c
iter:  24 15:24:40  -181.302073c -7.71c -4.41c

Converged after 24 iterations.

Dipole moment: (-33.168340, -3.959342, 0.025122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -323.943916
Potential:      +54.113063
External:        +0.000000
XC:             +94.775247
Entropy (-ST):   -3.503252
Local:           -4.494841
--------------------------
Free energy:   -183.053699
Extrapolated:  -181.302073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52020    1.46772
  0   470     -0.49979    1.38430
  0   471     -0.48831    1.33432
  0   472     -0.46355    1.22023

  1   469     -0.46776    1.24015
  1   470     -0.44157    1.11352
  1   471     -0.42739    1.04309
  1   472     -0.41940    1.00316


Fermi level: -0.41877

No gap

Forces in eV/Ang:
  0 Pd   -0.01736   -0.00382   -0.05883
  1 Pd    0.00773   -0.01001   -0.04511
  2 Pd   -0.00205   -0.00704   -0.02468
  3 Pd    0.00206    0.00701    0.00391
  4 Au   -0.05043    0.02697    0.02545
  5 Pd   -0.03111    0.03690    0.01239
  6 Au    0.06730    0.01490    0.01600
  7 Au    0.01064   -0.02262    0.02091
  8 Au   -0.01791   -0.03197    0.03909
  9 Pd    0.01691   -0.03534    0.03523
 10 Au   -0.00538   -0.03424   -0.01596
 11 Pd    0.01186   -0.03856    0.03947
 12 Pd    0.02491    0.02144    0.01713
 13 Pd    0.02162    0.01866   -0.02193
 14 Pd   -0.00683   -0.02261    0.02559
 15 Pd    0.01520    0.01355    0.00471
 16 Au   -0.01634    0.00471   -0.12997
 17 Pd   -0.01228   -0.00447    0.03293
 18 Pd    0.02334    0.00704   -0.01065
 19 Pd    0.03169    0.03452   -0.09445
 20 Pd   -0.00614   -0.06205    0.02012
 21 Pd   -0.04763    0.03206   -0.02078
 22 Pd   -0.00306   -0.02355   -0.04903
 23 Pd   -0.04804    0.08504    0.06981
 24 Pd   -0.00390    0.08204    0.00236
 25 Pd    0.07045   -0.03855   -0.05552
 26 Pd   -0.03226    0.07827    0.04422
 27 Pd   -0.03209    0.00040   -0.02780
 28 Pd   -0.00190   -0.03247   -0.03028
 29 Au    0.00229    0.03925    0.10280
 30 Pd    0.00663   -0.03069    0.00440
 31 Pd    0.01541   -0.01492   -0.04443
 32 Pd   -0.01455    0.00328   -0.05131
 33 Pd    0.01777   -0.03031   -0.06713
 34 Pd    0.01610    0.01254   -0.06804
 35 Pd    0.03603    0.00906    0.03448
 36 Pd    0.04803   -0.06426    0.03368
 37 Pd   -0.04373    0.05742    0.06990
 38 Pd   -0.04606    0.00691    0.05274
 39 Pd    0.02183   -0.00178    0.11240
 40 Au   -0.02197   -0.04403    0.03242
 41 Pd   -0.02541    0.00119    0.05510
 42 Pd    0.00499   -0.04241   -0.08629
 43 Pd   -0.05169    0.00135    0.03642
 44 Pd    0.00114   -0.03086    0.00547
 45 Pd   -0.04351   -0.00477    0.01338
 46 Au   -0.02692    0.00110    0.10284
 47 Pd    0.00621    0.00610    0.01317
 48 Au    0.00392    0.00127   -0.12434
 49 Pd   -0.00828    0.01250   -0.00357
 50 Pd   -0.00287    0.00653   -0.02949
 51 Pd    0.07415    0.00009   -0.05164
 52 Pd    0.02846   -0.03923   -0.02144
 53 Pd   -0.05036    0.01305   -0.07675
 54 Pd   -0.00508    0.01587   -0.04963
 55 Pd   -0.03607   -0.02795   -0.04485
 56 Pd    0.04863    0.06596    0.06312
 57 Pd    0.05167    0.06067    0.03110
 58 Au    0.00950   -0.00218    0.07919
 59 Pd   -0.03998   -0.02322   -0.03645
 60 Au   -0.01839   -0.02831    0.02192
 61 Au    0.02304   -0.01763    0.05589
 62 Pd    0.04241    0.00034   -0.02227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691690    0.011207    9.975601    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106248    2.459238    9.958162    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539803    0.003458    9.977622    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963538    2.441987    9.967469    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401077    3.293279   12.309325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980810    0.776681   12.292806    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.535845    3.312160   12.292873    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102626    0.790416   12.292953    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.534643    1.645347   14.654563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.996430    4.153654   14.719783    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391911    1.637784   14.646822    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772754    4.140947   14.693330    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208861    4.948413   16.927939    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789513    2.489787   16.937189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962694    2.480904   16.958009    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527539    4.923230    9.984833    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.955728    7.373264    9.905945    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390688    4.916821    9.993475    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803236    7.367146   10.009243    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229298    8.166975   12.320817    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809907    5.747981   12.338094    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376910    8.163592   12.291906    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962490    5.767537   12.339233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395917    6.511945   14.663587    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807503    8.971206   14.638381    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.206433    6.557898   14.613091    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635530    8.970194   14.619946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365603   -0.023414   16.957399    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642476    7.346974   16.922527    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.542343   -0.022070   17.073102    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810980    7.346693   16.912629    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398291    0.010757   10.000684    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807216    2.444651    9.980608    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.860429    0.014995   10.003560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282955    2.463559   10.005596    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684725    3.294646   12.304319    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.259228    0.825985   12.292155    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219677    3.282128   12.297752    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807409    0.792467   12.302681    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205302    1.651398   14.609040    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.624348    4.112179   14.627995    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.695050    1.649866   14.632114    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122385    4.130046   14.627798    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506933    4.897834   16.925345    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119836    2.486611   16.972691    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713966    4.938306   16.954023    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.289270    2.472170   17.073859    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208171    4.898096   10.021714    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.636116    7.374680    9.911583    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708803    4.899685   10.016317    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117570    7.372007   10.012917    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523652    8.187408   12.306414    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104380    5.761287   12.321733    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054909    8.185085   12.309675    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634145    5.749179   12.306893    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059053    6.566248   14.610339    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461124    8.988330   14.626791    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536312    6.538807   14.617706    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.966986    9.003377   14.612473    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715495   -0.008464   16.963636    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.975838    7.304236   17.009179    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.830446    0.001750   17.063609    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.096600    7.350245   16.930327    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:28:37  -181.772171  -2.66
iter:   2 15:31:23  -182.399344  -2.84  -2.48
iter:   3 15:34:07  -181.813865  -3.09  -2.32
iter:   4 15:36:50  -181.342801  -3.90  -2.46
iter:   5 15:39:35  -181.334659  -4.62  -3.14
iter:   6 15:42:23  -181.331728c -4.77  -3.24
iter:   7 15:45:13  -181.329165c -5.06  -3.33
iter:   8 15:48:02  -181.328147c -5.06  -3.46
iter:   9 15:50:53  -181.328249c -5.66  -3.58
iter:  10 15:53:44  -181.327849c -5.77  -3.65
iter:  11 15:56:38  -181.328389c -5.70  -3.67
iter:  12 15:59:27  -181.327587c -6.10  -3.73
iter:  13 16:02:15  -181.327359c -6.33  -3.96
iter:  14 16:05:06  -181.327272c -6.68  -4.04c
iter:  15 16:07:59  -181.327388c -6.81  -4.14c
iter:  16 16:10:51  -181.327093c -6.88  -4.12c
iter:  17 16:13:45  -181.327151c -6.88  -4.27c
iter:  18 16:16:36  -181.327095c -7.05  -4.28c
iter:  19 16:19:28  -181.327064c -7.38  -4.43c
iter:  20 16:22:15  -181.327041c -7.33  -4.52c
iter:  21 16:25:06  -181.327100c -7.66c -4.61c

Converged after 21 iterations.

Dipole moment: (-33.219980, -3.317877, 0.025307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.928821
Potential:      +57.367447
External:        +0.000000
XC:             +95.496496
Entropy (-ST):   -3.497569
Local:           -4.513438
--------------------------
Free energy:   -183.075884
Extrapolated:  -181.327100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52407    1.46975
  0   470     -0.50368    1.38664
  0   471     -0.49104    1.33161
  0   472     -0.46660    1.21885

  1   469     -0.47073    1.23839
  1   470     -0.44316    1.10483
  1   471     -0.42960    1.03741
  1   472     -0.42028    0.99082


Fermi level: -0.42211

No gap

Forces in eV/Ang:
  0 Pd    0.01346   -0.00541   -0.02662
  1 Pd    0.02958   -0.00575    0.02015
  2 Pd   -0.00185    0.00721   -0.01581
  3 Pd   -0.00347    0.01313    0.01727
  4 Au   -0.00741   -0.00674    0.00222
  5 Pd   -0.03570    0.04270   -0.01432
  6 Au    0.00984   -0.02560   -0.00848
  7 Au   -0.00416    0.01386   -0.01055
  8 Au   -0.03218   -0.00009    0.04676
  9 Pd   -0.03149   -0.03401   -0.00558
 10 Au    0.01205   -0.01028    0.01769
 11 Pd   -0.00436   -0.03236   -0.00876
 12 Pd    0.02009   -0.01294    0.05246
 13 Pd    0.00389   -0.03112    0.00438
 14 Pd   -0.00459   -0.03591    0.02334
 15 Pd    0.01432   -0.01097    0.00592
 16 Au    0.01392   -0.00808   -0.07112
 17 Pd   -0.01548    0.00027    0.02526
 18 Pd   -0.00751   -0.00022   -0.01864
 19 Pd   -0.02212    0.04212   -0.05100
 20 Pd   -0.04767   -0.00180    0.02989
 21 Pd   -0.00370    0.03290    0.00700
 22 Pd    0.00320   -0.01693   -0.03235
 23 Pd    0.00764    0.06471   -0.02253
 24 Pd    0.00287    0.04342   -0.01271
 25 Pd    0.00697    0.02026   -0.05470
 26 Pd   -0.00836    0.04225    0.00997
 27 Pd    0.01051    0.02133   -0.01351
 28 Pd   -0.00624    0.02131   -0.01324
 29 Au   -0.03489    0.01497    0.03455
 30 Pd    0.00869    0.02329    0.01847
 31 Pd   -0.01055   -0.00223   -0.03564
 32 Pd   -0.01590    0.01187    0.01425
 33 Pd    0.00747   -0.00704   -0.04007
 34 Pd    0.00144    0.00628   -0.00917
 35 Pd    0.01363   -0.03666    0.01081
 36 Pd    0.01881   -0.00496    0.04769
 37 Pd   -0.00703   -0.03237    0.04979
 38 Pd    0.00537    0.02371    0.02215
 39 Pd    0.01797   -0.02775    0.08107
 40 Au    0.01621   -0.04553    0.00231
 41 Pd   -0.01207   -0.01182    0.04471
 42 Pd    0.02373   -0.02989   -0.01789
 43 Pd   -0.04441   -0.00851    0.02284
 44 Pd   -0.01908   -0.04340   -0.01362
 45 Pd   -0.02224   -0.03882   -0.00764
 46 Au   -0.00876   -0.01497    0.04857
 47 Pd    0.00431    0.01140   -0.01649
 48 Au    0.00280   -0.00312   -0.09142
 49 Pd   -0.00143    0.01333   -0.02571
 50 Pd    0.00243   -0.00536   -0.05190
 51 Pd    0.03205    0.01885   -0.00826
 52 Pd    0.05693   -0.02154   -0.00936
 53 Pd   -0.00017    0.03838   -0.00493
 54 Pd    0.01056   -0.02611   -0.03261
 55 Pd    0.01548    0.00702   -0.04339
 56 Pd    0.00350    0.03120   -0.00817
 57 Pd   -0.00483   -0.00232   -0.01060
 58 Au    0.01477    0.03739    0.00618
 59 Pd   -0.00999   -0.00837   -0.00520
 60 Au   -0.01237   -0.00309    0.04527
 61 Au    0.00531    0.00462    0.02768
 62 Pd    0.02235    0.01374   -0.00875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691532    0.011029    9.967585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109114    2.458090    9.955869    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539492    0.004179    9.972542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963490    2.442769    9.967207    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399074    3.293171   12.311878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976071    0.782348   12.291107    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539934    3.308964   12.292309    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102795    0.791831   12.291471    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531233    1.643896   14.661251    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.996546    4.150874   14.726297    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391369    1.636093   14.647201    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770885    4.138891   14.698121    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212214    4.949855   16.933044    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790838    2.489627   16.936584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962143    2.477166   16.962696    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529288    4.923514    9.983903    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.956772    7.372458    9.885697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388997    4.917347    9.997260    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803621    7.367072   10.007590    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229418    8.170731   12.309982    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804819    5.747045   12.343969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374054    8.165107   12.288303    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963648    5.768303   12.334182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395917    6.520789   14.666094    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809868    8.977187   14.638283    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.209595    6.559347   14.602601    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632028    8.976769   14.622971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364013   -0.022983   16.955269    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642159    7.346904   16.917091    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.538908   -0.020616   17.089778    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813535    7.346601   16.911998    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.399314    0.010452    9.994207    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805750    2.445076    9.978937    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.861887    0.014089    9.996322    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283653    2.465058   10.002488    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687179    3.290739   12.305847    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261234    0.824401   12.296402    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217064    3.280164   12.304965    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807059    0.794564   12.305982    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209077    1.648634   14.623017    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.625134    4.105111   14.631515    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691472    1.650287   14.640259    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124901    4.126879   14.621719    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.496547    4.895482   16.928011    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.116918    2.482323   16.973262    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710037    4.934615   16.953049    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.287331    2.471737   17.091991    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.208489    4.898635   10.022031    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.636970    7.374520    9.889633    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708761    4.900960   10.014249    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117393    7.371643   10.006681    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529544    8.188704   12.301466    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110664    5.760291   12.319546    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052851    8.188577   12.303780    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635414    5.749246   12.298849    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059967    6.566417   14.601422    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464555    8.992825   14.628889    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538097    6.541495   14.617115    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.967700    9.006282   14.618989    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.712707   -0.011492   16.962024    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.974339    7.298993   17.018382    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.830958    0.000520   17.075890    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.099674    7.350563   16.926292    ( 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 16:29:11  -181.705947  -2.86
iter:   2 16:32:01  -182.743353  -2.85  -2.53
iter:   3 16:34:54  -181.644896  -3.13  -2.26
iter:   4 16:37:47  -181.351262  -3.98  -2.59
iter:   5 16:40:35  -181.344919c -4.75  -3.19
iter:   6 16:43:23  -181.342577c -4.99  -3.32
iter:   7 16:46:13  -181.341490c -5.17  -3.41
iter:   8 16:49:00  -181.340566c -5.29  -3.53
iter:   9 16:51:48  -181.340089c -5.91  -3.69
iter:  10 16:54:28  -181.340735c -6.07  -3.73
iter:  11 16:57:11  -181.340170c -6.00  -3.72
iter:  12 16:59:58  -181.339719c -6.22  -3.87
iter:  13 17:02:43  -181.339817c -6.44  -4.01c
iter:  14 17:05:26  -181.339703c -6.91  -4.06c
iter:  15 17:08:11  -181.339613c -7.01  -4.13c
iter:  16 17:10:56  -181.339807c -6.88  -4.19c
iter:  17 17:13:46  -181.339549c -6.92  -4.11c
iter:  18 17:16:35  -181.339495c -7.08  -4.36c
iter:  19 17:19:24  -181.339531c -7.52c -4.48c

Converged after 19 iterations.

Dipole moment: (-33.485171, -2.665903, 0.025671) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.689492
Potential:      +60.516613
External:        +0.000000
XC:             +96.095710
Entropy (-ST):   -3.492984
Local:           -4.515871
--------------------------
Free energy:   -183.086023
Extrapolated:  -181.339531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52711    1.47125
  0   470     -0.50745    1.39135
  0   471     -0.49364    1.33133
  0   472     -0.46955    1.22019

  1   469     -0.47393    1.24095
  1   470     -0.44519    1.10169
  1   471     -0.43200    1.03609
  1   472     -0.42145    0.98337


Fermi level: -0.42478

No gap

Forces in eV/Ang:
  0 Pd    0.01189    0.00072    0.00268
  1 Pd    0.01146    0.00716    0.02099
  2 Pd    0.00532    0.00088   -0.01652
  3 Pd    0.00746    0.01066   -0.00351
  4 Au    0.01968   -0.00932    0.00227
  5 Pd   -0.00138    0.00337   -0.01287
  6 Au   -0.01709   -0.00168    0.00177
  7 Au   -0.02583    0.00198   -0.00658
  8 Au   -0.01106    0.00608    0.02703
  9 Pd   -0.03204    0.00557   -0.01825
 10 Au    0.00764    0.00533    0.01483
 11 Pd    0.00420    0.00771   -0.01437
 12 Pd    0.01243   -0.00997    0.01847
 13 Pd   -0.00588   -0.03521    0.02426
 14 Pd   -0.00909   -0.02532    0.02078
 15 Pd    0.00496   -0.01428    0.00083
 16 Au    0.01144    0.00070   -0.01140
 17 Pd    0.00268   -0.00203    0.01043
 18 Pd   -0.01093   -0.01126   -0.01494
 19 Pd   -0.00611    0.01643   -0.02914
 20 Pd   -0.01833    0.01080    0.00258
 21 Pd    0.00023    0.03609   -0.00024
 22 Pd   -0.00432   -0.00287   -0.00626
 23 Pd    0.00278    0.01598   -0.03398
 24 Pd    0.00702    0.00877   -0.01902
 25 Pd   -0.00004    0.00860   -0.01609
 26 Pd    0.00792    0.00419   -0.02370
 27 Pd    0.01715    0.00748    0.00346
 28 Pd    0.00316    0.03012   -0.02089
 29 Au   -0.02069   -0.00743   -0.00036
 30 Pd    0.00907    0.02651    0.00511
 31 Pd   -0.01307    0.00318   -0.00341
 32 Pd   -0.00079    0.01303    0.03927
 33 Pd    0.00201    0.00859    0.00338
 34 Pd   -0.00776    0.00071    0.02779
 35 Pd   -0.00763   -0.01560   -0.00881
 36 Pd   -0.00457    0.01209    0.01325
 37 Pd    0.01393   -0.03669    0.01762
 38 Pd    0.02328    0.00604   -0.01228
 39 Pd   -0.00694   -0.02520    0.04556
 40 Au    0.00511    0.01951   -0.01547
 41 Pd    0.00930   -0.01414    0.01923
 42 Pd    0.01528    0.00131    0.01174
 43 Pd   -0.02252   -0.00972    0.00399
 44 Pd   -0.02725   -0.02593    0.00441
 45 Pd   -0.00800   -0.01669   -0.02328
 46 Au   -0.00197   -0.01658    0.02553
 47 Pd   -0.00649    0.00419   -0.00506
 48 Au   -0.00073    0.00038   -0.02479
 49 Pd    0.00570   -0.00009   -0.01803
 50 Pd    0.00984   -0.00145   -0.02685
 51 Pd    0.00334    0.02240   -0.00866
 52 Pd    0.03199   -0.00489   -0.01729
 53 Pd    0.01000    0.03104   -0.00355
 54 Pd    0.01064   -0.02530   -0.01494
 55 Pd    0.01446    0.01051   -0.02567
 56 Pd   -0.01507   -0.00333   -0.03832
 57 Pd   -0.00096   -0.02017   -0.01478
 58 Au    0.00293    0.00099   -0.02149
 59 Pd   -0.00217   -0.01073    0.02658
 60 Au   -0.00388   -0.00046    0.01809
 61 Au   -0.00550   -0.00370    0.01370
 62 Pd   -0.01258    0.00596   -0.00944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692415    0.011137    9.964772    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111015    2.458619    9.956689    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540114    0.004267    9.968408    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964588    2.444213    9.966151    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400416    3.292125   12.313724    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974570    0.784566   12.289491    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539832    3.307857   12.293024    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.099905    0.792437   12.290677    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529401    1.643656   14.666257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993490    4.150862   14.726898    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391289    1.636202   14.648288    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770965    4.139626   14.698779    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214968    4.949663   16.936150    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790787    2.486048   16.939339    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960755    2.473046   16.966996    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530452    4.922262    9.983409    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958155    7.372512    9.876832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388951    4.917308    9.999778    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802771    7.365625   10.005414    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229744    8.173430   12.301994    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801667    5.747571   12.345969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372430    8.169676   12.286105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963494    5.768652   12.331590    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395441    6.525620   14.664040    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811833    8.980462   14.636256    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211477    6.560053   14.597240    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631358    8.979812   14.621380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364885   -0.022504   16.954983    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642598    7.349997   16.912082    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.535913   -0.021071   17.096387    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815606    7.349112   16.911901    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398477    0.010612    9.991652    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805401    2.446649    9.982546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862747    0.014746    9.994321    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283018    2.465670   10.004520    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.687251    3.288095   12.305312    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261353    0.824970   12.298672    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217538    3.275963   12.309497    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.809352    0.795736   12.305526    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209596    1.644905   14.633826    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.625459    4.105601   14.631527    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691274    1.649072   14.645490    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.127197    4.126125   14.620409    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.490041    4.893493   16.929402    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112588    2.478071   16.974606    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707499    4.931916   16.949780    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.286207    2.469833   17.102191    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207695    4.899171   10.022148    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.637200    7.374611    9.878981    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709451    4.901250   10.011723    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118523    7.371544   10.001841    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.532282    8.191554   12.297805    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116011    5.759607   12.316292    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052763    8.192944   12.299943    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636999    5.747072   12.293820    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061390    6.567272   14.595183    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464650    8.993955   14.625726    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539513    6.540888   14.615676    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.967709    9.006265   14.620106    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710982   -0.014231   16.964604    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.973285    7.296831   17.023121    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.830779   -0.001006   17.082143    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.099114    7.351130   16.923330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:23:26  -181.432732  -3.27
iter:   2 17:26:13  -181.466918  -3.54  -2.85
iter:   3 17:29:01  -181.466594c -3.89  -2.80
iter:   4 17:31:50  -181.347936c -4.43  -2.75
iter:   5 17:34:39  -181.345699c -5.33  -3.37
iter:   6 17:37:27  -181.344527c -5.33  -3.53
iter:   7 17:40:16  -181.344387c -5.61  -3.72
iter:   8 17:43:04  -181.344096c -5.99  -3.83
iter:   9 17:45:49  -181.344039c -6.28  -3.94
iter:  10 17:48:34  -181.344362c -6.25  -4.05c
iter:  11 17:51:19  -181.343980c -6.48  -4.02c
iter:  12 17:54:06  -181.343941c -6.86  -4.12c
iter:  13 17:56:56  -181.344006c -7.12  -4.33c
iter:  14 17:59:44  -181.343882c -7.29  -4.41c
iter:  15 18:02:29  -181.343872c -7.24  -4.48c
iter:  16 18:05:12  -181.343894c -7.52c -4.59c

Converged after 16 iterations.

Dipole moment: (-33.324570, -2.265388, 0.025110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.643388
Potential:      +61.266931
External:        +0.000000
XC:             +96.298379
Entropy (-ST):   -3.491535
Local:           -4.520048
--------------------------
Free energy:   -183.089661
Extrapolated:  -181.343894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52871    1.47229
  0   470     -0.50949    1.39435
  0   471     -0.49487    1.33089
  0   472     -0.47129    1.22215

  1   469     -0.47548    1.24195
  1   470     -0.44635    1.10089
  1   471     -0.43334    1.03615
  1   472     -0.42233    0.98111


Fermi level: -0.42611

No gap

Forces in eV/Ang:
  0 Pd    0.00917    0.00341    0.00451
  1 Pd    0.00345    0.00198    0.01583
  2 Pd    0.00135    0.00516   -0.00747
  3 Pd    0.00536    0.00663    0.00344
  4 Au   -0.00053   -0.00076    0.00778
  5 Pd   -0.00244    0.00655   -0.00513
  6 Au   -0.00257   -0.01006   -0.00110
  7 Au    0.00351    0.00759   -0.00237
  8 Au    0.00387    0.00766    0.00243
  9 Pd   -0.00475    0.00664   -0.01541
 10 Au    0.00265    0.01972    0.01359
 11 Pd    0.00318    0.00948   -0.00111
 12 Pd    0.00040   -0.00905   -0.00531
 13 Pd   -0.00785   -0.01769    0.02358
 14 Pd   -0.01271   -0.01198    0.00862
 15 Pd    0.00680   -0.00639   -0.00448
 16 Au    0.00402    0.00192    0.00779
 17 Pd    0.00333   -0.00115    0.00194
 18 Pd   -0.00796   -0.00830   -0.01400
 19 Pd   -0.00497   -0.00544   -0.00026
 20 Pd    0.00626    0.01592   -0.01551
 21 Pd    0.01051    0.00680   -0.00327
 22 Pd    0.00380   -0.00011    0.00025
 23 Pd    0.00922   -0.00989   -0.02372
 24 Pd   -0.00260   -0.01404   -0.01234
 25 Pd   -0.01586    0.01352    0.00706
 26 Pd    0.01084   -0.00776   -0.03415
 27 Pd    0.00806    0.00207    0.00640
 28 Pd    0.00190    0.01714   -0.01629
 29 Au   -0.00336   -0.00657   -0.01405
 30 Pd    0.00451    0.01086   -0.01094
 31 Pd   -0.00968    0.00562   -0.00135
 32 Pd    0.00427    0.00708    0.02565
 33 Pd    0.00162    0.00798    0.00306
 34 Pd   -0.00441   -0.00112    0.02096
 35 Pd   -0.00623    0.00806    0.00443
 36 Pd   -0.00894    0.01562    0.01671
 37 Pd    0.01462   -0.00884    0.01441
 38 Pd    0.01152    0.00294   -0.00448
 39 Pd   -0.00358   -0.00152    0.01029
 40 Au    0.00132   -0.00077   -0.01049
 41 Pd   -0.00021   -0.00183    0.00097
 42 Pd   -0.01119    0.00367    0.01830
 43 Pd    0.00242   -0.00852   -0.00180
 44 Pd   -0.01759   -0.01018    0.01400
 45 Pd   -0.00375   -0.00324   -0.01906
 46 Au   -0.00534   -0.00738    0.00619
 47 Pd   -0.00426    0.00290    0.00109
 48 Au    0.00265   -0.00428   -0.00158
 49 Pd    0.00463    0.00031   -0.01573
 50 Pd    0.00859    0.00017   -0.01666
 51 Pd   -0.01245   -0.00008   -0.00256
 52 Pd   -0.00423    0.01076   -0.01817
 53 Pd    0.01219   -0.00404   -0.00792
 54 Pd    0.00681   -0.00588   -0.00855
 55 Pd    0.01462    0.00921   -0.01382
 56 Pd   -0.01225   -0.01307   -0.02556
 57 Pd   -0.00429   -0.00843   -0.00733
 58 Au    0.00204   -0.00177   -0.01057
 59 Pd   -0.00322   -0.01094    0.02601
 60 Au   -0.00315   -0.00271   -0.00303
 61 Au   -0.00176   -0.01481    0.00464
 62 Pd   -0.01757   -0.00113   -0.00824

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.079    55.079   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    267.679   267.679   1.2% |
Hamiltonian:                                29.754     0.148   0.0% |
 Atomic:                                     3.222     1.898   0.0% |
  XC Correction:                             1.324     1.324   0.0% |
 Calculate atomic Hamiltonians:             19.850    19.850   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.454     6.454   0.0% |
LCAO initialization:                       183.445     0.389   0.0% |
 LCAO eigensolver:                           8.825     0.003   0.0% |
  Calculate projections:                     0.132     0.132   0.0% |
  DenseAtomicCorrection:                     0.098     0.098   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.401     1.401   0.0% |
  Potential matrix:                          7.086     7.086   0.0% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             172.227   172.227   0.8% |
 Set positions (LCAO WFS):                   2.005     0.455   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.133     1.133   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.794     0.794   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                               22227.400   296.876   1.3% ||
 Davidson:                               19431.846  3748.095  16.4% |------|
  Apply H:                                1518.498  1487.176   6.5% |--|
   HMM T:                                   31.322    31.322   0.1% |
  Subspace diag:                          3084.396     0.047   0.0% |
   calc_h_matrix:                         2163.104   628.191   2.7% ||
    Apply H:                              1534.913  1497.509   6.5% |--|
     HMM T:                                 37.404    37.404   0.2% |
   diagonalize:                             58.499    58.499   0.3% |
   rotate_psi:                             862.746   862.746   3.8% |-|
  calc. matrices:                         6752.962  3686.874  16.1% |-----|
   Apply H:                               3066.088  3000.083  13.1% |----|
    HMM T:                                  66.005    66.005   0.3% |
  diagonalize:                            2733.756  2733.756  11.9% |----|
  rotate_psi:                             1594.138  1594.138   7.0% |--|
 Density:                                 1744.235     0.011   0.0% |
  Atomic density matrices:                  50.480    50.480   0.2% |
  Mix:                                     638.149   638.149   2.8% ||
  Multipole moments:                         8.151     8.151   0.0% |
  Pseudo density:                         1047.444  1047.435   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              683.881     3.498   0.0% |
  Atomic:                                  102.593    71.316   0.3% |
   XC Correction:                           31.277    31.277   0.1% |
  Calculate atomic Hamiltonians:           427.369   427.369   1.9% ||
  Communicate:                               0.064     0.064   0.0% |
  Poisson:                                   1.720     1.720   0.0% |
  XC 3D grid:                              148.636   148.636   0.6% |
 Orthonormalize:                            70.563     0.003   0.0% |
  calc_s_matrix:                            13.495    13.495   0.1% |
  inverse-cholesky:                          0.879     0.879   0.0% |
  projections:                              37.637    37.637   0.2% |
  rotate_psi_s:                             18.548    18.548   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     137.353   137.353   0.6% |
-------------------------------------------------------------------
Total:                                             22901.586 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:05:59 2023
