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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 13:29:38 2023
Arch:   x86_64
Pid:    6506
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: -14094373.452967

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: 253.24 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Pd    PAu    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Au     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    PPd    AAu    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Au     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 Au     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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 13:38:14  -239.970722
iter:   2 13:40:52  -222.394134  -1.29  -1.20
iter:   3 13:43:25  -215.732982  -1.41  -1.27
iter:   4 13:45:57  -240.199718  -0.84  -1.32
iter:   5 13:48:31  -203.140142  -0.93  -1.34
iter:   6 13:51:07  -191.412726  -1.83  -1.74
iter:   7 13:53:41  -187.712322  -2.10  -1.80
iter:   8 13:56:16  -186.983241  -2.36  -1.86
iter:   9 13:58:57  -186.398642  -2.21  -1.95
iter:  10 14:01:37  -185.904616  -2.75  -2.06
iter:  11 14:04:15  -185.571605  -3.20  -2.14
iter:  12 14:06:54  -185.215779  -2.81  -2.20
iter:  13 14:09:32  -185.120477c -2.99  -2.34
iter:  14 14:12:12  -185.089782c -3.57  -2.45
iter:  15 14:14:51  -185.129983c -3.72  -2.51
iter:  16 14:17:32  -185.224589c -3.69  -2.55
iter:  17 14:20:16  -185.047026c -3.75  -2.50
iter:  18 14:22:56  -185.010769c -4.02  -2.74
iter:  19 14:25:35  -185.002851c -4.47  -2.93
iter:  20 14:28:19  -184.999169c -4.80  -3.02
iter:  21 14:31:05  -184.998539c -4.51  -3.10
iter:  22 14:33:48  -185.004626c -4.74  -3.17
iter:  23 14:36:36  -184.990778c -4.92  -3.11
iter:  24 14:39:23  -184.988895c -5.53  -3.37
iter:  25 14:42:09  -184.988340c -5.74  -3.43
iter:  26 14:44:58  -184.988394c -5.57  -3.48
iter:  27 14:47:49  -184.988312c -5.75  -3.53
iter:  28 14:50:39  -184.988543c -6.08  -3.55
iter:  29 14:53:29  -184.988247c -6.24  -3.53
iter:  30 14:55:56  -184.988129c -6.36  -3.59
iter:  31 14:58:39  -184.988170c -6.09  -3.64
iter:  32 15:01:20  -184.988343c -6.36  -3.76
iter:  33 15:04:04  -184.988300c -6.78  -3.85
iter:  34 15:06:29  -184.988472c -6.52  -3.91
iter:  35 15:08:56  -184.988334c -6.45  -3.82
iter:  36 15:11:39  -184.988134c -6.52  -3.98
iter:  37 15:14:28  -184.988043c -6.83  -4.13c
iter:  38 15:17:16  -184.988031c -7.40c -4.25c

Converged after 38 iterations.

Dipole moment: (-29.896650, 1.068110, 0.003942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -314.703991
Potential:      +44.829511
External:        +0.000000
XC:             +90.849239
Entropy (-ST):   -3.478861
Local:           -4.223359
--------------------------
Free energy:   -186.727461
Extrapolated:  -184.988031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43481    1.45249
  0   476     -0.41644    1.37652
  0   477     -0.39843    1.29673
  0   478     -0.37960    1.20865

  1   475     -0.36518    1.13879
  1   476     -0.34720    1.04976
  1   477     -0.32257    0.92676
  1   478     -0.31616    0.89496


Fermi level: -0.33724

No gap

Forces in eV/Ang:
  0 Pd    0.21691    0.12576    0.09064
  1 Pd   -0.12752   -0.00557    0.10253
  2 Pd   -0.08602   -0.12239    0.10417
  3 Au   -0.31997   -0.06549   -0.62171
  4 Au   -0.36425    0.27240    0.05956
  5 Pd   -0.21002   -0.25793   -0.08067
  6 Pd   -0.31375    0.05556    0.17784
  7 Pd   -0.04477    0.00346    0.07778
  8 Pd   -0.27301    0.16884   -0.06608
  9 Pd   -0.48847    0.12450   -0.07283
 10 Au   -0.19560   -0.26704   -0.03923
 11 Au    0.28637    0.44787   -0.04429
 12 Pd    0.28192    0.15741    0.06427
 13 Au    0.12794   -0.07388    0.83088
 14 Au   -0.12787    0.09029    0.65716
 15 Pd   -0.31444   -0.05639    0.08559
 16 Pd   -0.16128    0.01236    0.05837
 17 Au    0.10142   -0.17021   -0.43578
 18 Pd    0.04137    0.21842   -0.11267
 19 Pd    0.11981   -0.00191    0.10009
 20 Pd   -0.07970   -0.05005   -0.11126
 21 Pd    0.02976    0.41786   -0.08810
 22 Pd    0.15600    0.04506    0.19624
 23 Pd   -0.10014    0.08268    0.22797
 24 Pd    0.00772    0.18680   -0.38528
 25 Pd   -0.02776   -0.03526   -0.23269
 26 Pd    0.04610    0.04222   -0.06361
 27 Au   -0.10793   -0.20207    0.01785
 28 Pd   -0.10218   -0.16744    0.18151
 29 Pd   -0.00631   -0.09784   -0.00100
 30 Pd    0.01922    0.03309    0.04309
 31 Pd    0.24980    0.01350   -0.01340
 32 Pd   -0.14102   -0.26078    0.02521
 33 Au    0.10308    0.02137   -0.83746
 34 Au    0.00268   -0.02176   -0.46844
 35 Pd    0.28010    0.06704   -0.05314
 36 Pd    0.16907   -0.00722    0.05141
 37 Pd    0.23536   -0.05576    0.21969
 38 Au    0.54066    0.05708    0.00897
 39 Pd    0.01609   -0.44068    0.20212
 40 Pd    0.35965   -0.17566   -0.21827
 41 Pd    0.30522    0.05998    0.07496
 42 Pd    0.05451    0.14441   -0.21328
 43 Pd   -0.00164    0.00507   -0.04574
 44 Pd   -0.20746   -0.10897   -0.07550
 45 Pd    0.06460    0.10520   -0.11698
 46 Pd    0.00449    0.00806   -0.13521
 47 Pd    0.16178    0.23092   -0.03010
 48 Pd    0.08162    0.22542   -0.04469
 49 Pd    0.00711    0.01713    0.15040
 50 Pd    0.03877    0.00595    0.12140
 51 Pd   -0.18733   -0.12618    0.08214
 52 Pd   -0.10865   -0.06415    0.34893
 53 Pd   -0.03826   -0.02664    0.07515
 54 Pd    0.03249   -0.08041   -0.10104
 55 Pd    0.10465    0.14311    0.01764
 56 Pd    0.08887   -0.16672   -0.07748
 57 Pd    0.11286   -0.23260   -0.20498
 58 Pd   -0.14852   -0.09566   -0.23852
 59 Pd   -0.00861   -0.00194   -0.52137
 60 Au    0.31293    0.17677    0.44874
 61 Au   -0.10404   -0.17898    0.47071
 62 Au   -0.19227   -0.01560    0.48663
 63 Pd   -0.18464   -0.13135   -0.07205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.723962    0.012576   10.009064    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108284    2.456815   10.010253    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531199   -0.012239   10.010417    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.926568    2.450823    9.937829    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340905    3.303736   12.322789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937563    0.793331   12.308765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.508426    3.282052   12.334616    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116559    0.819470   12.324611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.512499    1.655132   14.627057    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.909718    4.108070   14.626383    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357769    1.611544   14.629742    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.824731    4.140407   14.629236    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.243051    4.930485   16.956924    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808887    2.449984   17.033586    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364543    4.923773   17.016214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927121    2.451733   16.959057    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523673    4.915980   10.005837    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.968707    7.355095    9.956422    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381466    4.936586    9.988733    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808075    7.371925   10.010009    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206888    8.186235   12.305706    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799070    5.775654   12.308022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392929    8.195746   12.336456    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948551    5.742136   12.339630    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378102    6.571673   14.595138    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793318    9.006838   14.610396    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219468    6.557214   14.627304    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622829    8.990157   14.635450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367111   -0.016744   16.968649    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632991    7.362332   16.950398    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541723    0.003309   16.954806    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821074    7.373466   16.949158    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363227   -0.026078   10.002521    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.806402    2.459509    9.916254    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865011   -0.002176    9.953156    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.311518    2.464076    9.994686    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719179    3.275774   12.321974    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307043    0.813548   12.338802    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.268924    3.282204   12.317730    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797703    0.775056   12.337044    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.250823    1.620682   14.611838    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.664145    4.101618   14.641162    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707723    1.652689   14.612337    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120872    4.096127   14.629091    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519054    4.903847   16.942948    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127497    2.467892   16.938800    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702721    4.915551   16.936977    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299685    2.480464   16.947488    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223020    4.937286    9.995531    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634334    7.373830   10.015040    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706149    4.915340   10.012140    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102303    7.359498   10.008214    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528935    8.184825   12.351726    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117210    5.731204   12.324347    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055636    8.183199   12.306729    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644088    5.748180   12.318597    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061274    6.536320   14.625918    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482438    8.987105   14.613167    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524948    6.543426   14.609813    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957704    9.010171   14.581529    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.733564    0.017677   16.995372    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.948161    7.354219   16.997569    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845516   -0.001560   16.999161    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102572    7.358981   16.943293    ( 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 15:22:18  -200.760667  -1.25
iter:   2 15:25:08  -199.090817  -1.44  -1.74
iter:   3 15:27:58  -196.081343  -1.78  -1.79
iter:   4 15:30:43  -187.001885  -2.33  -1.83
iter:   5 15:33:34  -185.936419  -2.85  -2.22
iter:   6 15:36:26  -185.648601  -3.15  -2.39
iter:   7 15:39:19  -185.532406c -3.24  -2.53
iter:   8 15:42:09  -185.474162c -3.61  -2.65
iter:   9 15:45:01  -185.459272c -3.83  -2.80
iter:  10 15:47:53  -185.452641c -4.42  -2.92
iter:  11 15:50:47  -185.449661c -4.62  -2.98
iter:  12 15:53:40  -185.447764c -4.72  -3.04
iter:  13 15:56:33  -185.442295c -4.65  -3.08
iter:  14 15:59:23  -185.440656c -4.92  -3.21
iter:  15 16:02:14  -185.439468c -5.17  -3.27
iter:  16 16:05:01  -185.440182c -5.40  -3.37
iter:  17 16:07:51  -185.438912c -5.53  -3.39
iter:  18 16:10:44  -185.438571c -5.53  -3.47
iter:  19 16:13:36  -185.437794c -5.63  -3.48
iter:  20 16:16:29  -185.437203c -5.97  -3.61
iter:  21 16:19:20  -185.436991c -6.02  -3.69
iter:  22 16:22:11  -185.437208c -5.92  -3.74
iter:  23 16:25:03  -185.437100c -6.09  -3.79
iter:  24 16:27:57  -185.436832c -6.41  -3.83
iter:  25 16:30:53  -185.436959c -6.65  -3.92
iter:  26 16:33:49  -185.436903c -6.70  -3.96
iter:  27 16:36:43  -185.436920c -6.75  -4.01c
iter:  28 16:39:36  -185.437055c -6.83  -4.07c
iter:  29 16:42:29  -185.437071c -7.07  -4.12c
iter:  30 16:45:24  -185.437035c -7.29  -4.13c
iter:  31 16:49:16  -185.437147c -7.41c -4.20c

Converged after 31 iterations.

Dipole moment: (-35.352670, 0.265944, 0.002697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -333.612514
Potential:      +60.607365
External:        +0.000000
XC:             +93.458489
Entropy (-ST):   -3.484866
Local:           -4.148054
--------------------------
Free energy:   -187.179580
Extrapolated:  -185.437147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43605    1.42814
  0   476     -0.42157    1.36723
  0   477     -0.40051    1.27283
  0   478     -0.38165    1.18352

  1   475     -0.36797    1.11667
  1   476     -0.35517    1.05318
  1   477     -0.33025    0.92871
  1   478     -0.32789    0.91701


Fermi level: -0.34453

No gap

Forces in eV/Ang:
  0 Pd    0.06729    0.00688    0.09820
  1 Pd   -0.04655   -0.00294    0.06635
  2 Pd   -0.06746   -0.06809    0.02785
  3 Au   -0.05850   -0.00772   -0.25038
  4 Au    0.06360   -0.05535   -0.16624
  5 Pd   -0.10069   -0.01388   -0.09992
  6 Pd   -0.10014   -0.03414   -0.07081
  7 Pd    0.01773   -0.00610    0.01651
  8 Pd   -0.10600   -0.01704   -0.03994
  9 Pd   -0.02227    0.04851    0.14601
 10 Au    0.08316    0.12300    0.14334
 11 Au   -0.04817   -0.08002    0.16547
 12 Pd    0.09019    0.04817    0.04752
 13 Au   -0.02662    0.07475    0.23409
 14 Au    0.01400   -0.06187    0.20820
 15 Pd   -0.07354   -0.02021   -0.01311
 16 Pd   -0.06935   -0.00767    0.09768
 17 Au   -0.00212    0.03021   -0.11969
 18 Pd    0.02475    0.00116   -0.02182
 19 Pd    0.03716    0.04813   -0.00124
 20 Pd    0.01722    0.00318   -0.02832
 21 Pd    0.05269    0.05446   -0.10682
 22 Pd   -0.01947    0.04125   -0.16646
 23 Pd   -0.08498    0.14481   -0.05675
 24 Pd   -0.09003    0.03839    0.08066
 25 Pd   -0.03726    0.06119    0.01037
 26 Pd    0.09477    0.05659   -0.05148
 27 Au   -0.03339   -0.09827    0.00603
 28 Pd   -0.06480   -0.08102    0.05624
 29 Pd    0.02355   -0.05279    0.00037
 30 Pd    0.04086    0.01588   -0.03346
 31 Pd    0.07134    0.00471   -0.09420
 32 Pd   -0.05549   -0.05538    0.02049
 33 Au   -0.02369    0.04452   -0.21582
 34 Au    0.05398   -0.05317   -0.14824
 35 Pd    0.11309    0.01171   -0.02002
 36 Pd    0.12407    0.03852    0.01230
 37 Pd    0.08030   -0.06349   -0.16322
 38 Au   -0.08700   -0.02143   -0.16642
 39 Pd    0.02003    0.04087   -0.12951
 40 Pd   -0.00698   -0.00069    0.11619
 41 Pd    0.15557    0.05084    0.01511
 42 Pd    0.05557    0.00566    0.03052
 43 Pd   -0.07523    0.03692   -0.00511
 44 Pd   -0.13284   -0.02907   -0.04540
 45 Pd   -0.00151    0.07817   -0.07731
 46 Pd    0.03893    0.01659   -0.04375
 47 Pd    0.07795    0.06180   -0.05521
 48 Pd    0.04749    0.08473    0.00641
 49 Pd   -0.01119   -0.00537    0.06217
 50 Pd    0.00300   -0.00050    0.09607
 51 Pd   -0.01776   -0.05499    0.08667
 52 Pd    0.05187   -0.07336   -0.17895
 53 Pd   -0.04193   -0.01542    0.00352
 54 Pd   -0.04469   -0.08746    0.00864
 55 Pd    0.06534    0.08243    0.03457
 56 Pd    0.02237   -0.05546   -0.06116
 57 Pd    0.00337   -0.11075    0.11938
 58 Pd   -0.02818   -0.01350    0.07128
 59 Pd    0.04058   -0.04048    0.15619
 60 Au   -0.00891    0.01243    0.10390
 61 Au   -0.03739    0.06229    0.09123
 62 Au    0.05511   -0.06946    0.15127
 63 Pd   -0.09063   -0.07517   -0.09099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.735128    0.015348   10.021806    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100913    2.456388   10.019512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522072   -0.022011   10.015265    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.914794    2.448902    9.899194    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.342504    3.301642   12.304568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.922656    0.787674   12.295981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.491951    3.278991   12.329254    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117898    0.818821   12.327736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.495989    1.655824   14.621414    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.899467    4.115619   14.642063    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364275    1.621517   14.645643    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823684    4.138230   14.647608    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.257879    4.938512   16.963411    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807832    2.457436   17.073633    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364144    4.918063   17.050545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.913699    2.448517   16.958893    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.513144    4.915291   10.018012    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970059    7.355899    9.935773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384970    4.940156    9.984447    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814242    7.377441   10.011440    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207619    8.185814   12.300692    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805610    5.788503   12.294327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393139    8.201208   12.320360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937182    5.760124   12.336677    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367849    6.579035   14.598372    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788586    9.013335   14.607930    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231115    6.564400   14.620371    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.617284    8.975653   14.636426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358037   -0.028714   16.977985    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635606    7.354710   16.950424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546734    0.005659   16.951629    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.833225    7.374221   16.938091    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.354614   -0.036562   10.005279    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805294    2.464976    9.878209    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871274   -0.008647    9.928704    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.328957    2.466480    9.991543    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.736136    3.280099   12.324200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.319999    0.805354   12.323448    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.267402    3.280632   12.298693    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800264    0.772834   12.325299    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.255676    1.617839   14.621795    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.686874    4.108421   14.644082    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714985    1.655613   14.612499    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112177    4.100461   14.627783    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.500482    4.898783   16.936529    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128339    2.478556   16.928050    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707278    4.917589   16.929808    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311214    2.491219   16.940652    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229776    4.950597    9.995566    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633157    7.373481   10.024570    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707104    4.915376   10.025121    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097310    7.351177   10.019494    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533203    8.175362   12.336592    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111777    5.729008   12.325935    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050997    8.171854   12.306135    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653264    5.759930   12.322858    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065251    6.527305   14.617651    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484602    8.970683   14.623700    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519365    6.540366   14.614275    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962245    9.005476   14.591326    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.737460    0.021890   17.014404    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942217    7.358582   17.015486    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.848842   -0.009809   17.024249    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.089222    7.348252   16.931674    ( 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 16:53:49  -189.305694  -1.89
iter:   2 16:56:48  -186.782708  -2.13  -2.06
iter:   3 16:59:46  -187.557082  -2.64  -2.30
iter:   4 17:03:33  -185.759673  -3.08  -2.15
iter:   5 17:06:27  -185.566113  -3.83  -2.57
iter:   6 17:09:20  -185.542420c -3.81  -2.86
iter:   7 17:12:12  -185.522228c -4.30  -2.92
iter:   8 17:15:09  -185.516411c -4.42  -3.07
iter:   9 17:18:05  -185.514805c -4.76  -3.19
iter:  10 17:21:03  -185.512571c -5.11  -3.28
iter:  11 17:24:01  -185.511192c -5.03  -3.39
iter:  12 17:27:00  -185.511544c -5.34  -3.55
iter:  13 17:29:55  -185.512755c -5.70  -3.63
iter:  14 17:32:51  -185.511649c -5.79  -3.54
iter:  15 17:35:47  -185.511218c -5.83  -3.65
iter:  16 17:38:44  -185.510909c -6.04  -3.85
iter:  17 17:41:41  -185.510723c -6.13  -3.95
iter:  18 17:44:39  -185.510739c -6.51  -4.12c
iter:  19 17:47:36  -185.510705c -6.75  -4.19c
iter:  20 17:50:39  -185.510707c -6.92  -4.21c
iter:  21 17:53:52  -185.510713c -6.79  -4.21c
iter:  22 17:56:47  -185.510666c -7.24  -4.39c
iter:  23 17:59:39  -185.510676c -7.50c -4.46c

Converged after 23 iterations.

Dipole moment: (-36.310708, 1.549036, -0.000589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.674048
Potential:      +63.008566
External:        +0.000000
XC:             +94.186857
Entropy (-ST):   -3.482376
Local:           -4.290863
--------------------------
Free energy:   -187.251864
Extrapolated:  -185.510676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43699    1.41357
  0   476     -0.42383    1.35756
  0   477     -0.40429    1.26959
  0   478     -0.38440    1.17515

  1   475     -0.36939    1.10158
  1   476     -0.35819    1.04589
  1   477     -0.33399    0.92506
  1   478     -0.33275    0.91888


Fermi level: -0.34901

No gap

Forces in eV/Ang:
  0 Pd    0.00424   -0.01990   -0.01936
  1 Pd    0.01619   -0.01866   -0.01887
  2 Pd   -0.02107   -0.00073   -0.04756
  3 Au    0.00642   -0.00108   -0.11396
  4 Au   -0.00161   -0.03714   -0.04778
  5 Pd    0.04866    0.09215    0.01908
  6 Pd    0.15512   -0.00978   -0.04267
  7 Pd    0.01629   -0.02297    0.01905
  8 Pd    0.08897   -0.03690   -0.03868
  9 Pd    0.10778   -0.00974    0.00514
 10 Au    0.02963    0.02398    0.01773
 11 Au   -0.01925   -0.03761    0.03284
 12 Pd    0.00437   -0.00127    0.01926
 13 Au    0.00446   -0.00796    0.12026
 14 Au   -0.00750    0.00682    0.09886
 15 Pd    0.00514   -0.01146   -0.00128
 16 Pd    0.00994   -0.00606    0.04842
 17 Au    0.00312    0.01412   -0.10355
 18 Pd   -0.01144   -0.03023   -0.00948
 19 Pd   -0.01852    0.02370   -0.08568
 20 Pd   -0.00630    0.03130    0.04681
 21 Pd   -0.01627   -0.09608    0.05972
 22 Pd   -0.03877   -0.01510   -0.07049
 23 Pd    0.02056   -0.01433   -0.04796
 24 Pd   -0.01199   -0.05014    0.09925
 25 Pd   -0.04929    0.01550    0.03657
 26 Pd   -0.04206   -0.07570   -0.03981
 27 Au    0.06949    0.11877   -0.02919
 28 Pd    0.00211   -0.00344    0.01233
 29 Pd    0.02132   -0.01883    0.02943
 30 Pd    0.00577    0.00795   -0.02334
 31 Pd   -0.01762   -0.00589   -0.08115
 32 Pd    0.00576    0.02586    0.00609
 33 Au   -0.00532   -0.00712   -0.10453
 34 Au    0.00124    0.01577   -0.08141
 35 Pd   -0.01287   -0.00211   -0.02687
 36 Pd   -0.08691   -0.00222    0.02842
 37 Pd   -0.06012    0.00461   -0.05417
 38 Au   -0.07489   -0.01462   -0.00241
 39 Pd    0.00869    0.05847   -0.07505
 40 Pd   -0.04620    0.02105    0.06889
 41 Pd   -0.10182   -0.02389   -0.09756
 42 Pd   -0.05594   -0.06298    0.03354
 43 Pd    0.03020    0.01574   -0.03617
 44 Pd   -0.00804    0.03375    0.03501
 45 Pd   -0.01983    0.00159    0.00256
 46 Pd    0.01290    0.02128    0.05966
 47 Pd   -0.00607   -0.01660   -0.02017
 48 Pd    0.03135    0.00357   -0.01232
 49 Pd   -0.00123   -0.00959   -0.02885
 50 Pd   -0.02763   -0.00104    0.02289
 51 Pd    0.02156   -0.00494    0.01665
 52 Pd    0.02529    0.04164   -0.10980
 53 Pd    0.02270    0.01014    0.03090
 54 Pd    0.02110    0.05183    0.07617
 55 Pd   -0.03023   -0.06549    0.03399
 56 Pd    0.00465    0.03041   -0.02444
 57 Pd   -0.00722    0.04959    0.04569
 58 Pd    0.03041    0.02765    0.06832
 59 Pd   -0.00607    0.00886    0.13611
 60 Au   -0.01374   -0.00236    0.04682
 61 Au    0.01122   -0.01682    0.04526
 62 Au   -0.00099    0.02491    0.07037
 63 Pd   -0.02133   -0.01986   -0.00757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.738962    0.014231   10.023027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100515    2.454221   10.019989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517298   -0.024825   10.011544    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.911655    2.448114    9.875450    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.341551    3.297934   12.295148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.923748    0.795602   12.294750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.504012    3.277361   12.323854    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119863    0.816158   12.330823    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500918    1.652480   14.615609    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.907275    4.116758   14.646155    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368462    1.625688   14.651277    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.822234    4.135009   14.655474    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.262812    4.940799   16.967284    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808475    2.458115   17.099072    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362819    4.917729   17.071713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.910043    2.446310   16.958985    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.511195    4.914500   10.026428    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971048    7.357099    9.918077    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384687    4.938392    9.982020    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814072    7.381358   10.002706    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206849    8.188986   12.304269    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805490    5.782378   12.297311    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389434    8.201006   12.309394    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.936392    5.763130   12.331434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364099    6.575897   14.608806    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781958    9.016481   14.610608    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229442    6.557956   14.614139    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623231    8.984557   14.633516    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355766   -0.032496   16.982154    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638551    7.350505   16.953655    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548630    0.007200   16.948444    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835002    7.373799   16.926494    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.352732   -0.037071   10.006688    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804773    2.465574    9.854954    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.872921   -0.008538    9.912420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.332620    2.467039    9.987673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.731210    3.280870   12.328015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.317262    0.803717   12.314525    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.260545    3.278832   12.293892    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801883    0.777311   12.314895    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.252917    1.618907   14.631043    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.682130    4.107623   14.634321    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710765    1.649867   14.615538    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113398    4.103243   14.623356    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.494485    4.900923   16.938588    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126572    2.481623   16.925380    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709800    4.920438   16.934201    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313828    2.492712   16.936705    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235095    4.954899    9.994081    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632763    7.372400   10.024170    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704427    4.915289   10.031130    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097881    7.348237   10.024287    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536655    8.177454   12.322032    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112842    5.729509   12.329944    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052302    8.174562   12.314024    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652483    5.756022   12.327665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066997    6.527947   14.612742    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484688    8.971443   14.630584    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520888    6.542360   14.622079    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962640    9.005315   14.606943    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.737885    0.023204   17.025532    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.941691    7.357214   17.026246    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.848920   -0.009106   17.039533    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.083094    7.343083   16.927827    ( 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 18:03:39  -185.802223  -2.75
iter:   2 18:06:24  -185.676996  -3.07  -2.57
iter:   3 18:09:10  -185.561559c -3.93  -2.81
iter:   4 18:11:55  -185.570299c -4.42  -3.08
iter:   5 18:14:41  -185.548417c -4.70  -3.02
iter:   6 18:17:28  -185.545274c -4.92  -3.28
iter:   7 18:20:14  -185.544193c -5.18  -3.45
iter:   8 18:23:02  -185.543855c -5.47  -3.56
iter:   9 18:25:55  -185.543821c -5.79  -3.62
iter:  10 18:28:46  -185.545761c -5.60  -3.70
iter:  11 18:31:36  -185.543755c -5.72  -3.55
iter:  12 18:34:28  -185.543375c -6.14  -3.75
iter:  13 18:37:20  -185.543184c -6.44  -3.95
iter:  14 18:40:10  -185.543103c -6.79  -4.01c
iter:  15 18:43:03  -185.543122c -6.70  -4.08c
iter:  16 18:45:55  -185.543091c -6.64  -4.15c
iter:  17 18:48:46  -185.543018c -6.80  -4.13c
iter:  18 18:51:38  -185.543017c -7.01  -4.23c
iter:  19 18:54:29  -185.542977c -7.46c -4.41c

Converged after 19 iterations.

Dipole moment: (-35.596223, 2.199266, 0.000055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -341.404609
Potential:      +66.961767
External:        +0.000000
XC:             +94.923950
Entropy (-ST):   -3.476365
Local:           -4.285903
--------------------------
Free energy:   -187.281160
Extrapolated:  -185.542977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43955    1.41072
  0   476     -0.42596    1.35270
  0   477     -0.40838    1.27351
  0   478     -0.38618    1.16803

  1   475     -0.37208    1.09882
  1   476     -0.35989    1.03818
  1   477     -0.33716    0.92466
  1   478     -0.33551    0.91647


Fermi level: -0.35225

No gap

Forces in eV/Ang:
  0 Pd   -0.02035   -0.00127   -0.04944
  1 Pd    0.01859   -0.00373   -0.01049
  2 Pd    0.02805    0.01559   -0.03236
  3 Au    0.02157   -0.01043   -0.06747
  4 Au    0.01992   -0.02473   -0.02867
  5 Pd    0.06524    0.06663   -0.02413
  6 Pd    0.08484   -0.00799   -0.01626
  7 Pd   -0.00972    0.01011    0.01249
  8 Pd    0.05168    0.01724   -0.01186
  9 Pd    0.08404   -0.00208   -0.00329
 10 Au    0.06373    0.02341    0.00402
 11 Au   -0.03888   -0.04036    0.04311
 12 Pd   -0.02011   -0.01919    0.00860
 13 Au   -0.00149   -0.00640    0.05985
 14 Au    0.00273   -0.00524    0.05046
 15 Pd    0.01838    0.00535    0.00746
 16 Pd    0.01724   -0.00565    0.00361
 17 Au    0.00115   -0.01203   -0.07545
 18 Pd   -0.00047   -0.01487   -0.01522
 19 Pd   -0.01049   -0.02727   -0.04585
 20 Pd   -0.01496    0.00313    0.02922
 21 Pd   -0.04896   -0.04651    0.03297
 22 Pd   -0.03441   -0.05603    0.02219
 23 Pd    0.05270   -0.00618   -0.00536
 24 Pd   -0.00625   -0.04143    0.03162
 25 Pd   -0.01468   -0.02432    0.00859
 26 Pd   -0.02250    0.00813   -0.00444
 27 Au    0.00010    0.02521    0.00766
 28 Pd    0.01704    0.02011    0.01837
 29 Pd   -0.01541    0.01696   -0.01277
 30 Pd   -0.00845   -0.01144   -0.01348
 31 Pd   -0.01615   -0.00255   -0.04280
 32 Pd    0.00928    0.02451    0.00493
 33 Au    0.00208   -0.00411   -0.05461
 34 Au   -0.01735    0.02730   -0.05423
 35 Pd   -0.03807   -0.00165   -0.02534
 36 Pd   -0.03495   -0.05218    0.01457
 37 Pd   -0.07876    0.00555    0.02143
 38 Au   -0.07537   -0.04518   -0.01000
 39 Pd    0.01840    0.03850   -0.03126
 40 Pd   -0.05651   -0.00795    0.02733
 41 Pd   -0.07704   -0.03895   -0.02008
 42 Pd   -0.03622   -0.03463    0.00087
 43 Pd    0.04642   -0.03574   -0.02419
 44 Pd    0.03702    0.00593    0.03425
 45 Pd   -0.00775   -0.01296   -0.00539
 46 Pd   -0.02194   -0.01509    0.02703
 47 Pd   -0.02441   -0.00884   -0.00521
 48 Pd   -0.00612   -0.01612   -0.01471
 49 Pd    0.00667    0.00940   -0.00683
 50 Pd   -0.00855   -0.00516   -0.00445
 51 Pd    0.00758    0.01430   -0.00612
 52 Pd    0.02839    0.06561   -0.00583
 53 Pd    0.04111    0.00886    0.03575
 54 Pd    0.01901    0.06174    0.02689
 55 Pd   -0.04359   -0.02441   -0.00765
 56 Pd   -0.03014    0.03584    0.01230
 57 Pd    0.04819    0.09082   -0.00618
 58 Pd    0.05934    0.04078    0.00111
 59 Pd   -0.03871    0.00714    0.04024
 60 Au   -0.00338   -0.01233    0.04004
 61 Au    0.01052   -0.00530    0.03635
 62 Au   -0.01613    0.01781    0.03366
 63 Pd    0.01609    0.02769    0.02957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.739582    0.013941   10.017655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102095    2.452378   10.020133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517855   -0.025440   10.005039    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.911477    2.445603    9.844730    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344591    3.291527   12.282193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932581    0.809889   12.287803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521615    3.274639   12.317378    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119499    0.816331   12.335104    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.509211    1.653757   14.609559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.923559    4.118361   14.650504    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382440    1.633505   14.657706    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.814835    4.126263   14.670055    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.264709    4.940234   16.971917    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.808404    2.458697   17.129703    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362481    4.915691   17.097480    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.908771    2.445465   16.960271    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.511170    4.913019   10.033622    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.972020    7.355827    9.892406    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385082    4.935644    9.977419    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813333    7.379829    9.990699    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204052    8.191100   12.310143    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798388    5.773705   12.301979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381790    8.192493   12.304535    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942777    5.766857   12.327300    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359276    6.568640   14.620091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775170    9.015206   14.612979    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226850    6.557188   14.608879    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625389    8.990884   14.633437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355806   -0.033260   16.989102    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637983    7.349768   16.953227    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549100    0.006519   16.943959    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835420    7.373286   16.911270    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351751   -0.035131   10.008746    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804672    2.466166    9.826704    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871986   -0.005054    9.890369    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.331301    2.467492    9.980828    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725775    3.273304   12.332866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304962    0.802331   12.310750    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.244157    3.270058   12.286345    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806268    0.785637   12.302153    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.242931    1.617606   14.642199    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.670789    4.101892   14.626341    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703765    1.641583   14.617273    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120283    4.099491   14.616736    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.494214    4.902134   16.944264    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124504    2.482965   16.921158    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708260    4.919775   16.939756    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313179    2.493955   16.932545    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238079    4.956853    9.990834    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633465    7.373346   10.024520    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701760    4.914388   10.035859    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.098537    7.347594   10.027788    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.543953    8.187862   12.310787    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119321    5.730865   12.338333    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055363    8.184312   12.322560    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646409    5.751968   12.329672    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063591    6.532667   14.610744    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493200    8.984111   14.634990    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530611    6.549680   14.627118    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957167    9.005600   14.623531    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.738289    0.022609   17.041533    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942109    7.356337   17.041243    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846808   -0.007207   17.057728    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.080174    7.343079   16.928692    ( 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 18:58:41  -186.313795  -2.43
iter:   2 19:01:35  -186.587544  -2.67  -2.36
iter:   3 19:04:22  -186.434346c -2.96  -2.36
iter:   4 19:06:56  -185.590355  -3.68  -2.35
iter:   5 19:09:33  -185.578640  -4.42  -3.00
iter:   6 19:12:09  -185.570675c -4.46  -3.10
iter:   7 19:14:45  -185.567047c -4.73  -3.22
iter:   8 19:17:21  -185.566106c -5.12  -3.37
iter:   9 19:20:08  -185.565476c -5.46  -3.45
iter:  10 19:22:51  -185.565863c -5.41  -3.54
iter:  11 19:25:22  -185.565470c -5.50  -3.58
iter:  12 19:27:56  -185.564507c -6.02  -3.67
iter:  13 19:30:33  -185.564378c -6.36  -3.83
iter:  14 19:33:08  -185.564372c -6.41  -3.87
iter:  15 19:35:31  -185.564181c -6.38  -3.94
iter:  16 19:38:05  -185.564136c -6.60  -4.04c
iter:  17 19:40:43  -185.564064c -6.86  -4.08c
iter:  18 19:43:25  -185.564089c -6.94  -4.16c
iter:  19 19:46:07  -185.564031c -6.98  -4.20c
iter:  20 19:48:52  -185.564058c -6.90  -4.33c
iter:  21 19:51:35  -185.564042c -7.27  -4.45c
iter:  22 19:54:21  -185.564053c -7.70c -4.54c

Converged after 22 iterations.

Dipole moment: (-34.661322, 2.692026, 0.001697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.697125
Potential:      +70.394211
External:        +0.000000
XC:             +95.789175
Entropy (-ST):   -3.469520
Local:           -4.315553
--------------------------
Free energy:   -187.298813
Extrapolated:  -185.564053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44269    1.41076
  0   476     -0.42846    1.34995
  0   477     -0.41348    1.28260
  0   478     -0.38759    1.15967

  1   475     -0.37473    1.09643
  1   476     -0.36187    1.03242
  1   477     -0.34062    0.92634
  1   478     -0.33836    0.91511


Fermi level: -0.35538

No gap

Forces in eV/Ang:
  0 Pd   -0.02733   -0.00486   -0.02162
  1 Pd    0.00893   -0.00104    0.01249
  2 Pd    0.02115    0.01088    0.01198
  3 Au    0.02689    0.00314   -0.02586
  4 Au    0.01413    0.01347   -0.00342
  5 Pd    0.02886   -0.01252   -0.00589
  6 Pd   -0.00426    0.01847   -0.00620
  7 Pd   -0.02502   -0.01382   -0.02543
  8 Pd    0.03642    0.01866    0.00733
  9 Pd    0.00504   -0.00082   -0.01553
 10 Au   -0.01955   -0.04350   -0.01454
 11 Au    0.01549    0.02582    0.00930
 12 Pd   -0.03356   -0.01927   -0.00743
 13 Au   -0.00747   -0.00725    0.03727
 14 Au    0.00538    0.00012    0.02576
 15 Pd    0.02619    0.00654    0.00825
 16 Pd    0.01944   -0.00013   -0.01940
 17 Au   -0.00760   -0.00046   -0.02498
 18 Pd    0.00250   -0.00533   -0.03364
 19 Pd   -0.00109   -0.02924    0.01965
 20 Pd   -0.01853    0.00946   -0.03977
 21 Pd   -0.01891   -0.01154    0.00318
 22 Pd    0.00097   -0.00468    0.04088
 23 Pd    0.02357   -0.02458    0.00822
 24 Pd    0.01784   -0.01063   -0.00597
 25 Pd   -0.00863   -0.01417   -0.01612
 26 Pd   -0.02452   -0.01132    0.01868
 27 Au    0.00385    0.03823    0.00686
 28 Pd    0.01530    0.03233    0.00296
 29 Pd   -0.01155    0.02025   -0.03698
 30 Pd   -0.01771   -0.00109   -0.01161
 31 Pd   -0.02572   -0.01290    0.02241
 32 Pd    0.01878    0.01263   -0.02680
 33 Au    0.00055    0.00521   -0.03773
 34 Au   -0.00293    0.00331   -0.03727
 35 Pd   -0.03507   -0.00166   -0.00629
 36 Pd   -0.00457   -0.02657   -0.02692
 37 Pd   -0.01278   -0.00521    0.03734
 38 Au   -0.00255    0.00830    0.00905
 39 Pd   -0.00577   -0.00363    0.00632
 40 Pd   -0.00399    0.00627   -0.01244
 41 Pd   -0.01926   -0.01299    0.02331
 42 Pd   -0.01138   -0.01571    0.00481
 43 Pd    0.01789   -0.00257    0.01903
 44 Pd    0.03834    0.00204   -0.00000
 45 Pd    0.00136   -0.02328   -0.02316
 46 Pd   -0.01677   -0.01354   -0.05417
 47 Pd   -0.02846   -0.01857    0.02025
 48 Pd   -0.03020   -0.02827   -0.00107
 49 Pd    0.00467    0.01499    0.03808
 50 Pd    0.01349   -0.00528    0.02554
 51 Pd    0.00519    0.02054    0.00694
 52 Pd   -0.00236    0.02245    0.03519
 53 Pd    0.01121    0.01058    0.01302
 54 Pd    0.01474    0.02063   -0.01605
 55 Pd   -0.01136   -0.01191   -0.02789
 56 Pd    0.01038   -0.00533    0.03911
 57 Pd    0.00806    0.03313   -0.02364
 58 Pd    0.00054    0.01255   -0.01959
 59 Pd   -0.00031    0.00741   -0.02114
 60 Au   -0.01005   -0.00507    0.01137
 61 Au    0.00098   -0.00117    0.03486
 62 Au   -0.00476    0.00665    0.03359
 63 Pd    0.03243    0.03005    0.02039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.736928    0.013090   10.014660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103326    2.451722   10.021755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519733   -0.024683   10.004939    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.914377    2.445523    9.834079    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.347250    3.291133   12.278045    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937350    0.811868   12.285618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525298    3.275967   12.314581    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116884    0.814454   12.333168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.515234    1.655496   14.608736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928111    4.118670   14.650448    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.383415    1.630944   14.658218    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.814767    4.126677   14.674955    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.261665    4.938153   16.972318    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807362    2.458373   17.141537    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363100    4.915021   17.106854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.911300    2.445840   16.961294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.513144    4.912639   10.033729    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971284    7.356001    9.883559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385439    4.934145    9.972594    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813058    7.376805    9.989954    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201535    8.192943   12.306931    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795194    5.770010   12.303159    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380016    8.190645   12.306471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946264    5.765356   12.326550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359827    6.565817   14.623084    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772265    9.013960   14.612102    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223697    6.555208   14.609403    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626835    8.997171   14.633900    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357226   -0.030152   16.990999    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636968    7.351458   16.949251    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547460    0.006466   16.941387    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.832671    7.371672   16.909827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.353525   -0.033303   10.006185    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804462    2.467054    9.815509    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.871858   -0.004255    9.880785    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.327506    2.467397    9.978571    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724067    3.269244   12.330945    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301206    0.801176   12.312659    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.239542    3.269260   12.285066    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806538    0.787704   12.299015    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.240115    1.618436   14.644225    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.666401    4.099487   14.626643    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700993    1.637663   14.618789    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123333    4.099010   14.617413    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.497722    4.902823   16.945336    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124054    2.480979   16.917390    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706481    4.918464   16.934897    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310159    2.492122   16.933622    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235727    4.954407    9.990099    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634027    7.375069   10.028958    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702557    4.913617   10.040404    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.099459    7.349495   10.029873    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545540    8.192180   12.310425    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121677    5.732335   12.341548    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057505    8.188351   12.323093    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644137    5.749635   12.327402    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064397    6.532889   14.614275    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.495395    8.989948   14.634374    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532487    6.552591   14.627043    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956438    9.006346   14.626613    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736847    0.021908   17.046469    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.942226    7.356335   17.048612    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846340   -0.006278   17.066145    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.082677    7.345876   16.930536    ( 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 19:58:13  -185.754037  -3.20
iter:   2 20:00:51  -186.392307  -3.13  -2.67
iter:   3 20:03:42  -185.673602  -3.44  -2.37
iter:   4 20:06:23  -185.572321  -4.43  -2.83
iter:   5 20:09:02  -185.570341c -5.07  -3.37
iter:   6 20:11:39  -185.568194c -5.27  -3.48
iter:   7 20:14:26  -185.567586c -5.41  -3.60
iter:   8 20:17:08  -185.567510c -5.96  -3.73
iter:   9 20:19:51  -185.567517c -6.23  -3.80
iter:  10 20:22:33  -185.568057c -6.19  -3.85
iter:  11 20:25:19  -185.567565c -5.98  -3.76
iter:  12 20:28:17  -185.567366c -6.78  -4.12c
iter:  13 20:30:58  -185.567469c -6.99  -4.18c
iter:  14 20:33:39  -185.567433c -7.13  -4.23c
iter:  15 20:36:21  -185.567417c -7.05  -4.31c
iter:  16 20:39:00  -185.567470c -7.13  -4.34c
iter:  17 20:41:41  -185.567377c -7.19  -4.26c
iter:  18 20:44:24  -185.567301c -7.28  -4.60c
iter:  19 20:46:50  -185.567345c -7.85c -4.78c

Converged after 19 iterations.

Dipole moment: (-34.566491, 2.608866, 0.002032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -347.631289
Potential:      +71.994832
External:        +0.000000
XC:             +96.110992
Entropy (-ST):   -3.469796
Local:           -4.306982
--------------------------
Free energy:   -187.302243
Extrapolated:  -185.567345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44467    1.41262
  0   476     -0.43056    1.35240
  0   477     -0.41538    1.28424
  0   478     -0.38903    1.15920

  1   475     -0.37642    1.09719
  1   476     -0.36341    1.03243
  1   477     -0.34242    0.92762
  1   478     -0.33976    0.91440


Fermi level: -0.35692

No gap

Forces in eV/Ang:
  0 Pd   -0.01832   -0.00726    0.00113
  1 Pd    0.00617   -0.00148    0.00621
  2 Pd    0.00759    0.01229    0.01275
  3 Au    0.01059    0.00287    0.00199
  4 Au   -0.00221    0.00517    0.00952
  5 Pd   -0.00980   -0.02203   -0.01093
  6 Pd   -0.03368    0.00605    0.00942
  7 Pd   -0.00527    0.00125   -0.01018
  8 Pd   -0.01694    0.01686   -0.00874
  9 Pd   -0.01882   -0.00208   -0.01561
 10 Au   -0.00454    0.00615   -0.01515
 11 Au   -0.00238   -0.00202   -0.00122
 12 Pd   -0.01584   -0.00676    0.00476
 13 Au   -0.00860   -0.00671    0.00701
 14 Au   -0.00174    0.00097    0.00612
 15 Pd    0.01370    0.00783    0.00524
 16 Pd    0.01064    0.00664   -0.02155
 17 Au   -0.00331   -0.00328    0.01552
 18 Pd   -0.00472    0.00886   -0.02454
 19 Pd   -0.00335   -0.01504    0.03515
 20 Pd    0.00073   -0.00556   -0.00654
 21 Pd    0.00512    0.01988   -0.00638
 22 Pd    0.00296    0.00260    0.02082
 23 Pd   -0.00362   -0.00610    0.00481
 24 Pd    0.00331    0.00907   -0.01238
 25 Pd    0.01978   -0.00323   -0.01345
 26 Pd    0.01457    0.02717   -0.00109
 27 Au   -0.02232   -0.03310   -0.01513
 28 Pd    0.00747    0.01737    0.00082
 29 Pd   -0.00664    0.01364   -0.03037
 30 Pd   -0.01805    0.00122   -0.00369
 31 Pd   -0.01624   -0.00444    0.04022
 32 Pd    0.01939    0.00626   -0.02903
 33 Au    0.00361   -0.00344   -0.01835
 34 Au   -0.00152    0.00041   -0.00724
 35 Pd   -0.01718   -0.00289    0.00814
 36 Pd    0.00915   -0.00379   -0.00038
 37 Pd    0.00797    0.00166    0.01816
 38 Au    0.02839    0.00873    0.01301
 39 Pd   -0.00295   -0.01194    0.00443
 40 Pd    0.00728    0.00815   -0.01381
 41 Pd    0.02887   -0.00184    0.00927
 42 Pd    0.01848    0.01452   -0.00495
 43 Pd   -0.00506   -0.00559    0.00519
 44 Pd    0.01813   -0.00392   -0.01373
 45 Pd    0.00652   -0.01336   -0.01618
 46 Pd   -0.00261   -0.00760   -0.04364
 47 Pd   -0.01726   -0.01246    0.02377
 48 Pd   -0.01703   -0.01490   -0.00301
 49 Pd    0.00514    0.00068    0.02478
 50 Pd    0.01645    0.00201    0.01400
 51 Pd    0.00407    0.00843    0.00819
 52 Pd   -0.00533   -0.00987    0.03024
 53 Pd   -0.00819    0.00519    0.00257
 54 Pd   -0.00277   -0.01726   -0.00617
 55 Pd    0.01050    0.00982    0.00773
 56 Pd    0.00029    0.00141    0.00658
 57 Pd    0.00007   -0.01282   -0.01025
 58 Pd   -0.00848    0.00049   -0.01425
 59 Pd    0.00282   -0.00347   -0.02073
 60 Au   -0.00383   -0.00447   -0.00199
 61 Au   -0.00097   -0.00222    0.01118
 62 Au   -0.00277    0.00301    0.00930
 63 Pd    0.02021    0.01701    0.00860

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    78.449    78.449   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    299.040   299.040   1.1% |
Hamiltonian:                                40.938     0.192   0.0% |
 Atomic:                                    14.299    12.511   0.0% |
  XC Correction:                             1.788     1.788   0.0% |
 Calculate atomic Hamiltonians:             19.642    19.642   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 6.700     6.700   0.0% |
LCAO initialization:                       303.873     0.402   0.0% |
 LCAO eigensolver:                          12.067     0.005   0.0% |
  Calculate projections:                     0.236     0.236   0.0% |
  DenseAtomicCorrection:                     0.112     0.112   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           2.241     2.241   0.0% |
  Potential matrix:                          9.328     9.328   0.0% |
  Sum over cells:                            0.116     0.116   0.0% |
 LCAO to grid:                             288.969   288.969   1.1% |
 Set positions (LCAO WFS):                   2.434     0.561   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.399     1.399   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                1.722     1.722   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               25455.853  2047.332   7.8% |--|
 Davidson:                               20777.576  4011.604  15.3% |-----|
  Apply H:                                1804.929  1767.454   6.7% |--|
   HMM T:                                   37.475    37.475   0.1% |
  Subspace diag:                          3430.218     0.056   0.0% |
   calc_h_matrix:                         2455.206   651.270   2.5% ||
    Apply H:                              1803.936  1761.521   6.7% |--|
     HMM T:                                 42.415    42.415   0.2% |
   diagonalize:                             67.313    67.313   0.3% |
   rotate_psi:                             907.643   907.643   3.5% ||
  calc. matrices:                         7325.240  3730.715  14.2% |-----|
   Apply H:                               3594.525  3517.987  13.4% |----|
    HMM T:                                  76.538    76.538   0.3% |
  diagonalize:                            2526.882  2526.882   9.6% |---|
  rotate_psi:                             1678.704  1678.704   6.4% |--|
 Density:                                 1651.373     0.012   0.0% |
  Atomic density matrices:                   4.903     4.903   0.0% |
  Mix:                                     612.011   612.011   2.3% ||
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                         1034.242  1034.233   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              905.243     4.247   0.0% |
  Atomic:                                  256.920   211.821   0.8% |
   XC Correction:                           45.100    45.100   0.2% |
  Calculate atomic Hamiltonians:           486.661   486.661   1.9% ||
  Communicate:                               0.452     0.452   0.0% |
  Poisson:                                   1.982     1.982   0.0% |
  XC 3D grid:                              154.981   154.981   0.6% |
 Orthonormalize:                            74.328     0.004   0.0% |
  calc_s_matrix:                            13.546    13.546   0.1% |
  inverse-cholesky:                          1.033     1.033   0.0% |
  projections:                              40.146    40.146   0.2% |
  rotate_psi_s:                             19.600    19.600   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.930    94.930   0.4% |
-------------------------------------------------------------------
Total:                                             26274.908 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:47:33 2023
