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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 12:21:34 2023
Arch:   x86_64
Pid:    76195
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: 253.68 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     Pd     Au     Pd               
                 Pd     Pd    Au     PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     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 Pd     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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    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 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    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 Pd    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Au    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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     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 12:29:02  -234.012537
iter:   2 12:31:46  -217.374542  -1.32  -1.20
iter:   3 12:34:29  -208.398418  -1.32  -1.27
iter:   4 12:37:14  -228.537431  -0.74  -1.33
iter:   5 12:39:52  -193.936700  -1.16  -1.41
iter:   6 12:42:33  -185.698429  -1.92  -1.76
iter:   7 12:45:09  -184.057501  -2.37  -1.80
iter:   8 12:48:08  -183.635265  -2.18  -1.86
iter:   9 12:50:50  -181.313991  -2.21  -1.90
iter:  10 12:53:43  -181.091951  -2.78  -2.09
iter:  11 12:56:24  -180.897728c -2.99  -2.14
iter:  12 12:59:12  -180.739511c -3.23  -2.23
iter:  13 13:01:58  -181.108513c -3.16  -2.32
iter:  14 13:04:49  -180.729866c -3.33  -2.32
iter:  15 13:07:38  -180.572452  -3.56  -2.48
iter:  16 13:10:27  -180.546064c -3.78  -2.62
iter:  17 13:13:15  -180.511410c -3.70  -2.77
iter:  18 13:16:02  -180.499926c -4.17  -2.97
iter:  19 13:18:47  -180.504695c -4.48  -3.08
iter:  20 13:21:30  -180.496973c -4.87  -3.06
iter:  21 13:24:18  -180.492818c -5.14  -3.18
iter:  22 13:27:03  -180.491795c -5.08  -3.29
iter:  23 13:29:49  -180.491452c -5.09  -3.36
iter:  24 13:32:33  -180.490967c -5.60  -3.48
iter:  25 13:35:18  -180.491067c -5.91  -3.51
iter:  26 13:38:03  -180.491642c -6.00  -3.54
iter:  27 13:40:50  -180.490782c -5.98  -3.55
iter:  28 13:43:34  -180.490868c -6.16  -3.68
iter:  29 13:46:20  -180.490945c -6.14  -3.74
iter:  30 13:49:13  -180.490881c -6.40  -3.82
iter:  31 13:52:00  -180.490992c -6.31  -3.88
iter:  32 13:54:47  -180.491271c -6.49  -3.88
iter:  33 13:57:32  -180.490889c -6.56  -3.88
iter:  34 14:00:20  -180.490909c -6.91  -4.09c
iter:  35 14:03:07  -180.490818c -6.92  -4.15c
iter:  36 14:05:51  -180.490726c -6.86  -4.24c
iter:  37 14:08:40  -180.490685c -7.33  -4.34c
iter:  38 14:11:29  -180.490751c -7.54c -4.33c

Converged after 38 iterations.

Dipole moment: (-28.632200, 0.153119, 0.056470) |e|*Ang

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

Kinetic:       -295.817345
Potential:      +30.509570
External:        +0.000000
XC:             +91.043440
Entropy (-ST):   -3.490180
Local:           -4.481324
--------------------------
Free energy:   -182.235841
Extrapolated:  -180.490751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49797    1.44219
  0   470     -0.48462    1.38697
  0   471     -0.47487    1.34475
  0   472     -0.45355    1.24763

  1   469     -0.44584    1.21110
  1   470     -0.43093    1.13886
  1   471     -0.41461    1.05810
  1   472     -0.39585    0.96437


Fermi level: -0.40298

No gap

Forces in eV/Ang:
  0 Pd   -0.11544   -0.00124    0.05893
  1 Pd    0.01958    0.03695   -0.04127
  2 Au   -0.19519    0.01207   -0.43433
  3 Pd   -0.14195    0.25715    0.00755
  4 Pd   -0.34968    0.24374    0.29023
  5 Pd   -0.21040    0.10715    0.42049
  6 Pd    0.24325   -0.14012    0.03778
  7 Pd    0.00622   -0.08234    0.19038
  8 Pd    0.03810    0.02710   -0.03213
  9 Pd    0.12514    0.06325    0.17720
 10 Pd   -0.09622    0.10099    0.16213
 11 Pd   -0.41762    0.12405    0.27180
 12 Pd   -0.07615    0.05141   -0.02875
 13 Pd   -0.11993   -0.06803   -0.23981
 14 Pd   -0.06630   -0.05339   -0.27278
 15 Pd    0.12545   -0.07530   -0.03732
 16 Pd    0.10801   -0.02974   -0.01610
 17 Pd   -0.09483    0.11995    0.07161
 18 Pd   -0.06958   -0.13494    0.11893
 19 Pd   -0.02392   -0.12267    0.22911
 20 Pd   -0.11036    0.17757    0.11903
 21 Pd    0.22491   -0.03134   -0.11876
 22 Pd    0.27876   -0.16961    0.08364
 23 Pd   -0.01712   -0.36458    0.02645
 24 Pd    0.14963    0.10634   -0.22767
 25 Pd   -0.22849    0.08265   -0.14437
 26 Pd   -0.09107    0.14868   -0.07159
 27 Pd   -0.00795    0.06590   -0.11879
 28 Pd    0.01394    0.05754    0.04643
 29 Pd    0.06420    0.15752   -0.08106
 30 Au   -0.01489   -0.10135    0.27647
 31 Au   -0.03953   -0.23464   -0.67307
 32 Au   -0.02451    0.25100   -0.83122
 33 Pd    0.27353   -0.07898   -0.23086
 34 Pd    0.15284   -0.08601   -0.21478
 35 Au    0.24079   -0.27701   -0.21979
 36 Pd    0.29564   -0.10527   -0.07533
 37 Au   -0.07628    0.23363   -0.00819
 38 Au   -0.09004   -0.08858    0.43906
 39 Pd   -0.23878   -0.08005    0.14148
 40 Au   -0.15126    0.11474    0.22285
 41 Pd    0.30990   -0.17378   -0.02866
 42 Pd    0.40519   -0.18867    0.25290
 43 Pd   -0.04873   -0.02760   -0.21836
 44 Pd    0.19097   -0.01264   -0.05982
 45 Pd    0.17248    0.04966    0.18269
 46 Au   -0.00733   -0.10257    0.61592
 47 Pd    0.04203    0.21225   -0.07435
 48 Pd   -0.00279   -0.21439    0.03331
 49 Pd   -0.08584    0.07343   -0.17301
 50 Pd   -0.03253   -0.07723   -0.19207
 51 Au    0.16612   -0.06219   -0.19870
 52 Au    0.11562   -0.05322   -0.22614
 53 Pd   -0.33961   -0.03444    0.08246
 54 Pd   -0.26026    0.33937   -0.24385
 55 Au   -0.00375    0.28611    0.23863
 56 Pd   -0.16779    0.10137    0.28908
 57 Pd    0.21959   -0.23014    0.29976
 58 Au    0.10282    0.02093    0.18314
 59 Pd    0.07585   -0.00628    0.08269
 60 Pd   -0.12302   -0.03682   -0.09845
 61 Pd   -0.12922   -0.08208    0.05755
 62 Pd    0.09217   -0.00126    0.01471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690728   -0.000124   10.005893    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122995    2.461067    9.995873    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520281    0.001207    9.956567    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944370    2.483087   10.000755    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.342361    3.300870   12.345856    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937525    0.829839   12.358882    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.564126    3.262484   12.320611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121658    0.810890   12.335871    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543610    1.640958   14.630452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971079    4.101945   14.651385    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367708    1.648347   14.649878    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754331    4.108025   14.660845    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207243    4.919885   16.947623    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784101    2.450570   16.926517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951935    2.452033   16.923220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552346    4.907214    9.996268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969366    7.369142    9.998390    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367846    4.926739   10.007161    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789136    7.358622   10.011893    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212466    8.178974   12.339743    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785058    5.751625   12.328736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.399821    8.188106   12.304957    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986441    5.716907   12.325197    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375617    6.516534   14.636310    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811056    9.020998   14.610898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192009    6.561257   14.619228    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624516    9.025233   14.626506    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376534    0.006590   16.938618    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635016    7.377870   16.955141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546221    0.015752   16.942392    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.794605    7.361981   16.978145    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.373376   -0.023464    9.932693    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.793643    2.482472    9.916878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.892096   -0.007898    9.976914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298792    2.448771    9.978522    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.726350    3.248795   12.294853    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.313072    0.808597   12.309300    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.207230    3.299859   12.316014    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.787090    0.810266   12.360739    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.190981    1.630243   14.647813    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.618497    4.107094   14.655950    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733262    1.620870   14.630799    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.161555    4.076753   14.658955    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534927    4.911984   16.928661    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.140133    2.456108   16.944516    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719519    4.919710   16.968767    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.282774    2.447115   17.012090    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219061    4.935969    9.992565    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633344    7.350677   10.003331    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693688    4.922087    9.982699    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117783    7.364393    9.980793    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.556413    8.185022   12.296962    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.132598    5.728546   12.294219    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.018426    8.187796   12.325079    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.607597    5.767805   12.292447    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052012    6.581603   14.657528    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.454372    9.020502   14.662573    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.561760    6.529978   14.663641    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.968847    9.012457   14.651979    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709856   -0.000628   16.958766    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946263    7.368435   16.940653    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851821   -0.008208   16.956253    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130253    7.371990   16.951969    ( 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 14:15:40  -195.073612  -1.35
iter:   2 14:18:34  -223.020090  -1.22  -1.77
iter:   3 14:21:26  -185.261791  -1.73  -1.53
iter:   4 14:24:26  -182.680770  -2.48  -2.05
iter:   5 14:27:26  -181.644915  -2.78  -2.21
iter:   6 14:30:34  -181.121677  -3.20  -2.33
iter:   7 14:34:00  -180.994347  -3.28  -2.52
iter:   8 14:37:24  -180.919070c -3.65  -2.60
iter:   9 14:40:33  -180.908459c -3.55  -2.73
iter:  10 14:43:42  -180.868614c -4.20  -2.81
iter:  11 14:46:55  -180.871307c -4.40  -2.97
iter:  12 14:50:03  -180.863102c -4.82  -3.00
iter:  13 14:53:08  -180.856010c -4.71  -3.07
iter:  14 14:56:15  -180.855784c -4.76  -3.23
iter:  15 14:59:21  -180.856428c -5.04  -3.28
iter:  16 15:02:31  -180.854920c -5.21  -3.35
iter:  17 15:05:39  -180.854046c -5.55  -3.39
iter:  18 15:08:46  -180.854786c -5.60  -3.48
iter:  19 15:11:55  -180.852589c -5.55  -3.43
iter:  20 15:15:03  -180.852285c -5.70  -3.66
iter:  21 15:18:10  -180.852589c -5.81  -3.76
iter:  22 15:21:17  -180.852204c -6.19  -3.79
iter:  23 15:24:26  -180.852752c -6.01  -3.91
iter:  24 15:27:32  -180.852319c -6.34  -3.85
iter:  25 15:30:41  -180.852375c -6.79  -4.05c
iter:  26 15:33:54  -180.852418c -6.90  -4.10c
iter:  27 15:37:04  -180.852524c -6.95  -4.16c
iter:  28 15:40:18  -180.852468c -6.90  -4.21c
iter:  29 15:43:32  -180.852565c -7.14  -4.24c
iter:  30 15:46:42  -180.852533c -7.20  -4.34c
iter:  31 15:49:45  -180.852562c -7.53c -4.41c

Converged after 31 iterations.

Dipole moment: (-23.893689, 1.346375, 0.068378) |e|*Ang

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

Kinetic:       -312.250694
Potential:      +44.571405
External:        +0.000000
XC:             +93.072662
Entropy (-ST):   -3.501130
Local:           -4.495369
--------------------------
Free energy:   -182.603127
Extrapolated:  -180.852562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50504    1.44578
  0   470     -0.48849    1.37707
  0   471     -0.47961    1.33837
  0   472     -0.45999    1.24879

  1   469     -0.44877    1.19549
  1   470     -0.43869    1.14660
  1   471     -0.41884    1.04834
  1   472     -0.40145    0.96145


Fermi level: -0.40916

No gap

Forces in eV/Ang:
  0 Pd   -0.00609   -0.00480   -0.00370
  1 Pd    0.04382    0.00258   -0.06170
  2 Au   -0.03440   -0.02129   -0.12379
  3 Pd    0.00819    0.00735    0.05311
  4 Pd    0.06456   -0.04300    0.01563
  5 Pd   -0.02755   -0.03658   -0.08741
  6 Pd    0.03953   -0.01685    0.04364
  7 Pd    0.13988   -0.10482   -0.06716
  8 Pd    0.03987    0.03692    0.01075
  9 Pd    0.03467    0.00050    0.17951
 10 Pd   -0.09855    0.08029    0.05301
 11 Pd   -0.13221    0.03011    0.15852
 12 Pd   -0.02035    0.02108   -0.00584
 13 Pd   -0.05345   -0.01802   -0.08594
 14 Pd   -0.03529    0.00094   -0.12356
 15 Pd    0.05649   -0.01116   -0.02752
 16 Pd    0.05710   -0.04919   -0.03802
 17 Pd   -0.00812    0.05068    0.04670
 18 Pd    0.00379   -0.04419    0.05629
 19 Pd   -0.02021    0.09427   -0.06670
 20 Pd   -0.04555    0.00296    0.04701
 21 Pd    0.06155   -0.03765    0.03368
 22 Pd    0.02205    0.01527    0.06260
 23 Pd   -0.00347   -0.01598    0.12604
 24 Pd    0.02476   -0.07440    0.04338
 25 Pd   -0.10548    0.04384    0.04284
 26 Pd   -0.07292    0.06811    0.04196
 27 Pd   -0.05155    0.01461   -0.01117
 28 Pd   -0.03331    0.06486    0.01694
 29 Pd    0.00615    0.02508   -0.06790
 30 Au   -0.03146    0.01843    0.08525
 31 Au    0.01709    0.03907   -0.18575
 32 Au   -0.03099   -0.00798   -0.24330
 33 Pd    0.00632    0.04892   -0.06243
 34 Pd    0.00079   -0.01190   -0.11312
 35 Au    0.00014    0.10246    0.07652
 36 Pd   -0.01666   -0.01253    0.02438
 37 Au   -0.09874   -0.00667   -0.07373
 38 Au   -0.09041    0.07061   -0.22813
 39 Pd    0.07063    0.08758    0.09329
 40 Au    0.07523   -0.04333    0.02510
 41 Pd   -0.00615    0.06836    0.11339
 42 Pd    0.01258   -0.01366   -0.05777
 43 Pd    0.02646   -0.03259    0.00808
 44 Pd    0.05564   -0.03640    0.01692
 45 Pd    0.05964   -0.01079    0.08643
 46 Au    0.03426   -0.04265    0.26503
 47 Pd   -0.02089    0.05407   -0.07187
 48 Pd   -0.04299   -0.01042   -0.04285
 49 Pd   -0.04198   -0.00024   -0.10416
 50 Pd   -0.00301   -0.02789   -0.10711
 51 Au    0.01160   -0.04739    0.05415
 52 Au   -0.01033   -0.04653    0.07502
 53 Pd   -0.04240    0.07357   -0.04906
 54 Pd    0.01976   -0.01883    0.03415
 55 Au    0.03518   -0.06932   -0.03180
 56 Pd    0.01689   -0.05685    0.06915
 57 Pd    0.03375   -0.01992   -0.06884
 58 Au    0.02951   -0.05721   -0.02685
 59 Pd    0.07650   -0.02396    0.05284
 60 Pd   -0.01099   -0.01922    0.00182
 61 Pd   -0.04166   -0.03712    0.10012
 62 Pd    0.05019    0.00787    0.09952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688475   -0.000681   10.006276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128195    2.461858    9.988364    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513757   -0.001026    9.936730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943366    2.487405   10.006837    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.344885    3.299336   12.351556    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931566    0.827174   12.354745    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571879    3.258685   12.326038    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137495    0.797968   12.330892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548618    1.645483   14.631227    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976681    4.102860   14.674007    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355303    1.658760   14.658048    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.733774    4.113101   14.682386    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203918    4.922956   16.946574    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776454    2.447616   16.913584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947061    2.451414   16.905602    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.560410    4.904935    9.992662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977262    7.363199    9.993890    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365644    4.934075   10.013392    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788619    7.351814   10.019848    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209865    8.187925   12.335342    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778430    5.754369   12.335646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.409805    8.183442   12.307137    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992708    5.716325   12.333382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374994    6.509786   14.650863    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.815875    9.014063   14.612692    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.177029    6.567316   14.622093    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615068    9.034921   14.630260    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370621    0.009131   16.935748    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631455    7.385955   16.957678    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547785    0.020714   16.933645    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790860    7.362681   16.991498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.374764   -0.022250    9.902639    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.789820    2.484981    9.878196    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.896521   -0.003460    9.966750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300955    2.446264    9.962868    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.729634    3.256573   12.300487    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.315209    0.805757   12.311023    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.195075    3.302279   12.307600    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.775686    0.817015   12.341007    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195693    1.639019   14.660240    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.624916    4.103771   14.661802    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.736776    1.626209   14.643180    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.168472    4.072654   14.655882    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537245    4.907939   16.926608    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.148990    2.451837   16.945609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.728577    4.919169   16.980979    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.286533    2.440920   17.050297    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217279    4.944939    9.983462    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628464    7.346593    9.998957    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687795    4.923057    9.968621    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117002    7.360204    9.966123    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.559975    8.178841   12.300363    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.133004    5.722584   12.299598    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.009041    8.195613   12.320674    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.606289    5.770291   12.292983    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.055923    6.577680   14.657186    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453997    9.015476   14.674284    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.568542    6.524610   14.659958    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973566    9.006299   14.651442    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719501   -0.003412   16.965839    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.943355    7.365770   16.939522    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845376   -0.013502   16.968310    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137156    7.372860   16.963376    ( 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 15:54:13  -183.796480  -2.13
iter:   2 15:57:20  -194.988859  -1.86  -2.11
iter:   3 16:00:26  -181.819552  -2.32  -1.79
iter:   4 16:03:27  -181.096449  -3.24  -2.38
iter:   5 16:06:26  -180.987270  -3.66  -2.71
iter:   6 16:09:31  -180.942567c -4.12  -2.81
iter:   7 16:12:49  -180.929652c -4.43  -2.99
iter:   8 16:15:55  -180.924168c -4.40  -3.09
iter:   9 16:18:30  -180.926966c -4.77  -3.20
iter:  10 16:21:20  -180.918557c -5.06  -3.16
iter:  11 16:24:09  -180.918767c -5.38  -3.37
iter:  12 16:26:56  -180.917316c -5.65  -3.40
iter:  13 16:29:41  -180.916421c -5.49  -3.49
iter:  14 16:32:33  -180.916078c -5.59  -3.61
iter:  15 16:35:18  -180.916641c -5.91  -3.63
iter:  16 16:38:04  -180.915818c -5.89  -3.65
iter:  17 16:40:49  -180.915334c -6.15  -3.68
iter:  18 16:43:35  -180.915414c -6.30  -3.84
iter:  19 16:46:19  -180.915133c -6.26  -3.79
iter:  20 16:49:04  -180.915044c -6.35  -3.96
iter:  21 16:51:53  -180.915573c -6.01  -4.10c
iter:  22 16:54:43  -180.915078c -6.70  -4.03c
iter:  23 16:57:33  -180.915137c -7.13  -4.29c
iter:  24 17:00:24  -180.915133c -7.39  -4.47c
iter:  25 17:03:16  -180.915176c -7.61c -4.52c

Converged after 25 iterations.

Dipole moment: (-25.353634, 0.917039, 0.072145) |e|*Ang

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

Kinetic:       -318.700118
Potential:      +49.949926
External:        +0.000000
XC:             +94.120417
Entropy (-ST):   -3.496952
Local:           -4.536926
--------------------------
Free energy:   -182.663653
Extrapolated:  -180.915176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50890    1.44216
  0   470     -0.49106    1.36765
  0   471     -0.48522    1.34210
  0   472     -0.46593    1.25434

  1   469     -0.45272    1.19162
  1   470     -0.44400    1.14928
  1   471     -0.42222    1.04149
  1   472     -0.40466    0.95374


Fermi level: -0.41392

No gap

Forces in eV/Ang:
  0 Pd    0.00209   -0.00802   -0.00846
  1 Pd    0.00138    0.01865   -0.00581
  2 Au    0.02358   -0.01992   -0.10913
  3 Pd    0.03173   -0.03149    0.02785
  4 Pd    0.06242   -0.03975   -0.01764
  5 Pd    0.04318   -0.02590   -0.12840
  6 Pd    0.00752    0.01823    0.02473
  7 Pd   -0.00207    0.02609   -0.03267
  8 Pd   -0.04076    0.00513   -0.05147
  9 Pd   -0.00786    0.04176    0.06645
 10 Pd    0.02998   -0.04832   -0.10886
 11 Pd    0.03321    0.01027    0.06318
 12 Pd    0.02071   -0.00631    0.00018
 13 Pd   -0.00391   -0.00199    0.02015
 14 Pd   -0.01374    0.01394    0.04724
 15 Pd   -0.00203    0.01289    0.01085
 16 Pd    0.00023    0.00052   -0.01056
 17 Pd    0.02034   -0.01101    0.02575
 18 Pd    0.01043   -0.00160    0.00156
 19 Pd    0.02924    0.01683   -0.06799
 20 Pd    0.02182   -0.04189    0.05287
 21 Pd   -0.02330   -0.00976    0.04505
 22 Pd   -0.02577   -0.00249    0.05431
 23 Pd   -0.01923    0.04016    0.11672
 24 Pd   -0.04426   -0.01385    0.05883
 25 Pd    0.02207   -0.01375    0.03620
 26 Pd    0.01764   -0.02198   -0.00751
 27 Pd   -0.03185   -0.00312    0.02807
 28 Pd   -0.00264    0.01846   -0.01645
 29 Pd   -0.01542   -0.00612   -0.00247
 30 Au   -0.01946    0.01505    0.07982
 31 Au   -0.00811    0.01883   -0.11568
 32 Au   -0.00568    0.01509   -0.14383
 33 Pd   -0.02300    0.00334   -0.01335
 34 Pd   -0.00187    0.02203   -0.01918
 35 Au   -0.04923   -0.02363   -0.01896
 36 Pd   -0.02512    0.04286    0.03310
 37 Au   -0.02500   -0.02262   -0.04177
 38 Au   -0.00719    0.01421   -0.09007
 39 Pd    0.03175    0.02225   -0.01375
 40 Au   -0.01365   -0.02419    0.04072
 41 Pd   -0.01649    0.01008    0.06093
 42 Pd   -0.01651    0.01397   -0.01924
 43 Pd    0.01612   -0.00193    0.05190
 44 Pd    0.00373   -0.00810    0.04428
 45 Pd    0.01537   -0.01234    0.03130
 46 Au    0.01079    0.00075    0.15304
 47 Pd   -0.02743   -0.01873   -0.04178
 48 Pd   -0.01407    0.03698   -0.04438
 49 Pd   -0.00141   -0.01771   -0.03533
 50 Pd    0.01824   -0.01427   -0.01251
 51 Au   -0.05452    0.02110   -0.02334
 52 Au   -0.00483    0.02450   -0.03875
 53 Pd    0.04131    0.04356   -0.05216
 54 Pd   -0.00151   -0.04247    0.05109
 55 Au   -0.02312   -0.02504    0.01190
 56 Pd    0.02290    0.03206   -0.05576
 57 Pd   -0.01821    0.00126   -0.04007
 58 Au    0.01125    0.02186    0.00907
 59 Pd    0.01760   -0.02080    0.02731
 60 Pd    0.00507   -0.00852    0.03067
 61 Pd    0.01338   -0.00736    0.05842
 62 Pd    0.00365   -0.02516    0.05833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687400   -0.001935   10.005588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130245    2.464774    9.984835    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513660   -0.004352    9.913392    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946490    2.486022   10.012617    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352205    3.294807   12.352638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934169    0.823394   12.338534    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.576739    3.259088   12.331336    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142638    0.796598   12.325854    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545137    1.647836   14.624539    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978184    4.108999   14.691360    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354552    1.656438   14.647290    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.729049    4.116809   14.699420    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205133    4.923429   16.946096    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772730    2.446006   16.910629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943256    2.452771   16.904459    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.563520    4.905478    9.992678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.980524    7.361097    9.990885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367098    4.935725   10.019270    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789465    7.348604   10.023361    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212716    8.192567   12.326038    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778496    5.750677   12.345572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.411266    8.180409   12.313219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992852    5.714939   12.343752    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372159    6.510942   14.671341    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.812435    9.010417   14.619909    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.173690    6.567980   14.627109    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.613720    9.036070   14.630183    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364369    0.009917   16.937873    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629966    7.391430   16.956607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546609    0.022392   16.929934    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.786944    7.364391   17.007966    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.373966   -0.020543    9.873753    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.787648    2.489096    9.841862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.896377   -0.001911    9.960363    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302218    2.447881    9.953928    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.725477    3.254699   12.298789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.314119    0.809911   12.315593    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.187259    3.301302   12.299188    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.770405    0.820735   12.324643    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200274    1.644532   14.663369    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.624531    4.100032   14.670291    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.737365    1.628474   14.655280    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.170698    4.072147   14.653581    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539913    4.906170   16.931648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.153461    2.449252   16.951518    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.734557    4.917609   16.990186    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.289197    2.438393   17.086593    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213267    4.946595    9.974479    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624935    7.348996    9.991785    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.685171    4.921423    9.958298    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118977    7.356507    9.958512    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.554836    8.179208   12.297435    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.133091    5.723518   12.295171    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.009577    8.203842   12.312714    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.604327    5.767254   12.298668    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.054184    6.574494   14.659848    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456039    9.018508   14.672376    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.569558    6.521786   14.654940    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.977176    9.007194   14.653383    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.725485   -0.007134   16.972264    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.942411    7.363554   16.942683    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844294   -0.016689   16.980406    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140452    7.369831   16.975023    ( 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 17:07:20  -181.663798  -2.54
iter:   2 17:10:09  -183.854477  -2.58  -2.38
iter:   3 17:12:56  -181.434547  -2.87  -2.10
iter:   4 17:15:45  -180.968399  -3.82  -2.48
iter:   5 17:18:36  -180.961351  -4.40  -3.07
iter:   6 17:21:27  -180.954385c -4.66  -3.12
iter:   7 17:24:16  -180.949397c -4.85  -3.24
iter:   8 17:27:07  -180.948763c -4.95  -3.40
iter:   9 17:29:58  -180.948061c -5.48  -3.50
iter:  10 17:32:50  -180.948892c -5.71  -3.59
iter:  11 17:35:41  -180.948172c -5.56  -3.56
iter:  12 17:38:31  -180.947288c -5.95  -3.68
iter:  13 17:41:22  -180.946849c -6.22  -3.93
iter:  14 17:44:12  -180.946901c -6.51  -4.00
iter:  15 17:47:01  -180.946702c -6.65  -4.13c
iter:  16 17:49:50  -180.946593c -6.53  -4.10c
iter:  17 17:52:36  -180.946513c -6.85  -4.31c
iter:  18 17:55:23  -180.946554c -7.09  -4.31c
iter:  19 17:58:10  -180.946535c -7.55c -4.50c

Converged after 19 iterations.

Dipole moment: (-25.297502, 1.353158, 0.073818) |e|*Ang

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

Kinetic:       -325.028100
Potential:      +55.223052
External:        +0.000000
XC:             +95.138363
Entropy (-ST):   -3.488806
Local:           -4.535447
--------------------------
Free energy:   -182.690938
Extrapolated:  -180.946535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51168    1.43701
  0   470     -0.49411    1.36328
  0   471     -0.48970    1.34399
  0   472     -0.47187    1.26314

  1   469     -0.45639    1.18976
  1   470     -0.44857    1.15180
  1   471     -0.42574    1.03880
  1   472     -0.40731    0.94671


Fermi level: -0.41798

No gap

Forces in eV/Ang:
  0 Pd    0.00410    0.00100    0.01535
  1 Pd    0.00252    0.00476    0.01572
  2 Au    0.00236    0.01011   -0.06248
  3 Pd    0.01363   -0.01609    0.00091
  4 Pd    0.01739    0.00697   -0.01160
  5 Pd    0.01302   -0.01868   -0.09379
  6 Pd   -0.00986    0.02736   -0.00096
  7 Pd   -0.03877    0.02803   -0.02513
  8 Pd   -0.00401   -0.02670   -0.04577
  9 Pd    0.01172   -0.00642   -0.00882
 10 Pd    0.02688   -0.04841   -0.07064
 11 Pd    0.05429   -0.01594   -0.00963
 12 Pd    0.03855   -0.00193    0.03679
 13 Pd    0.01729   -0.02331    0.03315
 14 Pd    0.01540   -0.01528    0.04618
 15 Pd   -0.00460    0.00380    0.01887
 16 Pd   -0.01525    0.01378    0.02029
 17 Pd    0.00744   -0.02065    0.03057
 18 Pd   -0.00287    0.01088    0.00190
 19 Pd    0.01435   -0.01426   -0.01472
 20 Pd    0.01962   -0.01257    0.04839
 21 Pd   -0.04286    0.00273    0.02983
 22 Pd   -0.00278   -0.00148    0.02442
 23 Pd    0.00929    0.03703    0.05789
 24 Pd   -0.00915    0.00105    0.00495
 25 Pd    0.03670    0.00762    0.02210
 26 Pd    0.02616   -0.02784   -0.05549
 27 Pd    0.00748   -0.00359    0.00076
 28 Pd    0.00282   -0.01375   -0.00911
 29 Pd   -0.01232   -0.01163    0.01066
 30 Au    0.02552   -0.00408    0.06221
 31 Au    0.01462   -0.00642   -0.06664
 32 Au    0.01858    0.00037   -0.06757
 33 Pd   -0.01938    0.00067    0.00352
 34 Pd   -0.01152    0.00910    0.00753
 35 Au   -0.02801   -0.01015   -0.01336
 36 Pd   -0.02316    0.01265    0.00782
 37 Au    0.01796   -0.01899   -0.02104
 38 Au    0.05177   -0.00220   -0.06675
 39 Pd    0.01460   -0.01042   -0.00664
 40 Au   -0.01125   -0.04286    0.02505
 41 Pd   -0.03157    0.01169    0.03297
 42 Pd   -0.04540    0.02411    0.00066
 43 Pd   -0.00774    0.01885    0.05490
 44 Pd   -0.02323    0.00970    0.03485
 45 Pd   -0.00951   -0.01071    0.00455
 46 Au   -0.00879    0.00704    0.04594
 47 Pd    0.00064   -0.02155   -0.00403
 48 Pd    0.02267    0.00210   -0.01301
 49 Pd   -0.00045   -0.00085    0.01042
 50 Pd   -0.00010    0.00639   -0.00021
 51 Au   -0.00983    0.05010   -0.02593
 52 Au   -0.05121    0.00832   -0.04216
 53 Pd    0.03372   -0.02241   -0.04613
 54 Pd    0.00962   -0.02033    0.00100
 55 Au    0.00620    0.01660    0.00163
 56 Pd    0.02139    0.02172   -0.03361
 57 Pd   -0.06625    0.05037    0.00815
 58 Au   -0.04962    0.03765    0.01695
 59 Pd   -0.02881    0.00363    0.03170
 60 Pd   -0.01412    0.01003    0.04245
 61 Pd    0.01658    0.00912   -0.00118
 62 Pd   -0.01755   -0.01123   -0.00858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687133   -0.002341   10.007735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132372    2.466692    9.984439    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512608   -0.004455    9.891712    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949363    2.484103   10.015994    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357711    3.294060   12.352550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.935765    0.818802   12.318208    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578630    3.262497   12.334151    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141779    0.797727   12.319444    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544301    1.645589   14.615480    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981618    4.110431   14.700706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355823    1.650483   14.634622    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.731242    4.116802   14.708369    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210623    4.923933   16.951190    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.772433    2.441351   16.911877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943217    2.450829   16.907362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.565575    4.905755    9.994774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.981005    7.361229    9.991956    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368247    4.934724   10.027163    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789202    7.347690   10.026502    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215347    8.193775   12.319799    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780094    5.748117   12.357713    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.407459    8.178814   12.320188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993852    5.714029   12.352710    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372407    6.515372   14.690087    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810866    9.007980   14.623443    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.174937    6.570575   14.632669    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615250    9.034294   14.622583    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362108    0.010188   16.938120    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629170    7.392930   16.955388    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544693    0.022301   16.928458    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.788619    7.364475   17.025824    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.376112   -0.020773    9.847370    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.788887    2.491225    9.810936    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.894438   -0.000436    9.956523    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.301448    2.449280    9.948716    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.720589    3.253901   12.297185    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.310846    0.812664   12.318679    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.184752    3.298714   12.291422    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.773975    0.823001   12.305259    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204876    1.646607   14.665984    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.623895    4.091728   14.678290    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733710    1.631974   14.666889    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.166275    4.074666   14.652388    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.540135    4.907548   16.941108    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.153409    2.448942   16.958992    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.737116    4.915378   16.996606    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.289562    2.437285   17.114081    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211612    4.945826    9.968878    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626107    7.349259    9.986464    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.682980    4.920943    9.953353    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119495    7.355291    9.952822    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.552326    8.185567   12.293096    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.125628    5.723900   12.288254    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.012792    8.204931   12.302196    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.604679    5.763801   12.300817    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.055252    6.575214   14.661089    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459794    9.021891   14.669120    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.561479    6.527127   14.653805    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.972036    9.011931   14.656584    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.725235   -0.008460   16.980689    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.939343    7.363724   16.949862    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845060   -0.017536   16.986904    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140400    7.367251   16.980110    ( 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 18:02:12  -181.446769  -2.68
iter:   2 18:05:05  -181.479295  -2.81  -2.45
iter:   3 18:07:59  -181.525895c -3.29  -2.53
iter:   4 18:10:55  -180.979230  -3.83  -2.42
iter:   5 18:13:49  -180.972181  -4.75  -3.12
iter:   6 18:16:44  -180.967912c -4.69  -3.25
iter:   7 18:19:40  -180.966408c -5.01  -3.40
iter:   8 18:22:32  -180.965965c -5.40  -3.53
iter:   9 18:25:21  -180.965793c -5.88  -3.60
iter:  10 18:28:16  -180.965413c -5.56  -3.67
iter:  11 18:31:12  -180.965387c -5.86  -3.86
iter:  12 18:34:07  -180.966262c -6.12  -3.90
iter:  13 18:37:02  -180.965171c -6.43  -3.75
iter:  14 18:39:56  -180.964920c -6.48  -4.06c
iter:  15 18:42:52  -180.964858c -6.55  -4.20c
iter:  16 18:45:47  -180.964779c -6.89  -4.32c
iter:  17 18:48:41  -180.964736c -7.22  -4.45c
iter:  18 18:51:34  -180.964878c -7.16  -4.53c
iter:  19 18:54:28  -180.964755c -7.50c -4.31c

Converged after 19 iterations.

Dipole moment: (-25.624519, 1.553301, 0.073418) |e|*Ang

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

Kinetic:       -329.638905
Potential:      +59.034715
External:        +0.000000
XC:             +95.917667
Entropy (-ST):   -3.481130
Local:           -4.537668
--------------------------
Free energy:   -182.705320
Extrapolated:  -180.964755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51454    1.43704
  0   470     -0.49625    1.36019
  0   471     -0.49279    1.34503
  0   472     -0.47602    1.26916

  1   469     -0.45820    1.18470
  1   470     -0.45255    1.15730
  1   471     -0.42860    1.03884
  1   472     -0.40934    0.94262


Fermi level: -0.42083

No gap

Forces in eV/Ang:
  0 Pd    0.00140    0.00174    0.02070
  1 Pd   -0.00351    0.00289    0.01886
  2 Au    0.00249    0.00257   -0.01932
  3 Pd    0.01139   -0.00301   -0.02445
  4 Pd   -0.00888    0.00611   -0.00623
  5 Pd    0.00904   -0.00598   -0.04897
  6 Pd   -0.01216    0.02019    0.00065
  7 Pd   -0.03669    0.01081    0.00244
  8 Pd    0.00689   -0.01476   -0.00653
  9 Pd   -0.01158   -0.00746   -0.02109
 10 Pd    0.01952   -0.02462   -0.03182
 11 Pd    0.04261   -0.02127   -0.03338
 12 Pd    0.03107   -0.00642    0.04485
 13 Pd    0.01779   -0.02315    0.01946
 14 Pd    0.01365   -0.02510   -0.00423
 15 Pd   -0.00161    0.00156    0.02003
 16 Pd   -0.01261    0.00664    0.03406
 17 Pd    0.00877   -0.01385    0.03071
 18 Pd   -0.00535    0.01143    0.01929
 19 Pd   -0.01312   -0.02063   -0.00403
 20 Pd    0.01329    0.01786    0.02501
 21 Pd   -0.02143    0.00136    0.02270
 22 Pd   -0.01900    0.02190    0.03049
 23 Pd   -0.00291    0.01700    0.02329
 24 Pd   -0.01504    0.01930   -0.00583
 25 Pd    0.03753   -0.00554    0.01812
 26 Pd    0.02276   -0.00641   -0.05344
 27 Pd    0.01617   -0.01120   -0.02845
 28 Pd    0.01456   -0.01399   -0.00223
 29 Pd   -0.00468   -0.00602   -0.00901
 30 Au    0.02273   -0.00008    0.02652
 31 Au    0.00404   -0.01051   -0.03349
 32 Au    0.01388   -0.00097   -0.01496
 33 Pd    0.00082    0.00030   -0.02531
 34 Pd   -0.00389   -0.00272    0.00865
 35 Au   -0.00093   -0.01972    0.00230
 36 Pd    0.01283    0.00480   -0.00350
 37 Au    0.02131    0.00293    0.00067
 38 Au    0.00924    0.00287   -0.01674
 39 Pd   -0.03077   -0.01532   -0.01076
 40 Au   -0.01381    0.01174    0.00715
 41 Pd    0.00475   -0.01678    0.00375
 42 Pd    0.00024    0.01065    0.02954
 43 Pd   -0.01179    0.01068    0.00827
 44 Pd   -0.00930    0.01474    0.00022
 45 Pd   -0.01530   -0.00525   -0.00946
 46 Au   -0.01622    0.00684   -0.00600
 47 Pd    0.00391   -0.00787    0.02129
 48 Pd    0.01328   -0.00405   -0.00364
 49 Pd    0.00059   -0.00441    0.00942
 50 Pd    0.00355    0.01237   -0.00855
 51 Au    0.00533   -0.01545   -0.01153
 52 Au    0.00289    0.01866   -0.01048
 53 Pd    0.02195   -0.01718   -0.03152
 54 Pd   -0.01926   -0.00135   -0.00651
 55 Au   -0.01542    0.00910   -0.00678
 56 Pd   -0.01434    0.02716   -0.02878
 57 Pd   -0.01759    0.01770    0.02210
 58 Au   -0.00966    0.00659    0.02948
 59 Pd   -0.03360    0.00201    0.01646
 60 Pd   -0.00905    0.01450    0.02880
 61 Pd    0.00510    0.01218   -0.01095
 62 Pd   -0.02557    0.00818   -0.02628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687143   -0.002377   10.011154    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133058    2.467955    9.986138    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512434   -0.004628    9.879479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952240    2.482935   10.014556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359476    3.293805   12.351766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937620    0.815894   12.302860    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578181    3.266297   12.335932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138020    0.798619   12.316775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544993    1.643373   14.611336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981387    4.110384   14.703597    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358097    1.645657   14.625730    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.736498    4.114372   14.709176    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216589    4.923379   16.958909    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774091    2.436448   16.914083    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944489    2.446893   16.906613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.566671    4.906048    9.997996    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.980119    7.361605    9.996456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.369930    4.933012   10.034733    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788515    7.348405   10.030894    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214404    8.192510   12.315844    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782111    5.749460   12.366116    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.403881    8.177943   12.326352    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991562    5.716893   12.361127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371774    6.519196   14.701915    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.808098    9.008961   14.624821    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.179477    6.570956   14.637755    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618206    9.033478   14.613200    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.362681    0.008866   16.934363    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630555    7.392451   16.954731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.543380    0.021734   16.925873    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.791672    7.364847   17.037016    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377391   -0.021735    9.830808    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.790746    2.491953    9.794499    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.893907    0.000626    9.950796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300742    2.449407    9.946679    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.718512    3.251665   12.297584    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.311317    0.814497   12.319775    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.185463    3.298116   12.287800    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.775109    0.825050   12.293538    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203038    1.646357   14.666258    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.622409    4.090156   14.682601    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.733179    1.631503   14.672966    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.165158    4.076821   14.655383    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539042    4.909026   16.945711    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.152903    2.450374   16.961971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.736727    4.913721   16.998706    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.287936    2.437364   17.126822    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211093    4.945013    9.968777    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627623    7.349003    9.983317    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681850    4.919991    9.951425    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120327    7.356111    9.948399    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.551860    8.184951   12.290434    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.123704    5.726364   12.285013    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.016666    8.204259   12.293453    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.602156    5.762003   12.301471    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.053523    6.575710   14.660407    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459297    9.026492   14.664381    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556908    6.530845   14.655397    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.969712    9.013866   14.661563    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.721624   -0.009125   16.986515    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.937034    7.365452   16.956389    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845608   -0.016657   16.989263    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137490    7.367407   16.979869    ( 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 18:58:37  -181.159278  -3.02
iter:   2 19:01:31  -181.232071  -3.19  -2.67
iter:   3 19:04:26  -181.244477c -3.61  -2.67
iter:   4 19:07:20  -180.977289c -4.16  -2.58
iter:   5 19:10:13  -180.975241c -5.04  -3.35
iter:   6 19:13:08  -180.973943c -5.21  -3.45
iter:   7 19:15:55  -180.973237c -5.39  -3.56
iter:   8 19:18:42  -180.972829c -5.67  -3.69
iter:   9 19:21:31  -180.972823c -6.05  -3.80
iter:  10 19:24:22  -180.973716c -5.93  -3.89
iter:  11 19:27:12  -180.972752c -6.07  -3.66
iter:  12 19:30:00  -180.972533c -6.53  -3.97
iter:  13 19:32:47  -180.972536c -6.79  -4.14c
iter:  14 19:35:33  -180.972471c -7.03  -4.16c
iter:  15 19:37:57  -180.972456c -7.03  -4.24c
iter:  16 19:40:16  -180.972399c -7.15  -4.33c
iter:  17 19:42:36  -180.972423c -7.29  -4.28c
iter:  18 19:44:57  -180.972339c -7.27  -4.41c
iter:  19 19:47:16  -180.972343c -7.54c -4.55c

Converged after 19 iterations.

Dipole moment: (-25.148639, 1.802184, 0.073894) |e|*Ang

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

Kinetic:       -331.496197
Potential:      +60.563094
External:        +0.000000
XC:             +96.250297
Entropy (-ST):   -3.476797
Local:           -4.551138
--------------------------
Free energy:   -182.710741
Extrapolated:  -180.972343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51612    1.43833
  0   470     -0.49742    1.35980
  0   471     -0.49397    1.34467
  0   472     -0.47820    1.27342

  1   469     -0.45892    1.18210
  1   470     -0.45519    1.16399
  1   471     -0.42992    1.03912
  1   472     -0.41014    0.94033


Fermi level: -0.42209

No gap

Forces in eV/Ang:
  0 Pd    0.00360   -0.00262    0.01256
  1 Pd    0.00179   -0.00152    0.01406
  2 Au   -0.00103    0.00115    0.00714
  3 Pd    0.00464    0.00537   -0.02952
  4 Pd   -0.02192    0.01536   -0.00182
  5 Pd   -0.01494    0.00443   -0.01732
  6 Pd   -0.00184   -0.00252   -0.00127
  7 Pd    0.00629   -0.00496    0.01178
  8 Pd    0.01387   -0.00727   -0.00688
  9 Pd    0.00502   -0.00674   -0.01981
 10 Pd   -0.00321    0.01369   -0.00829
 11 Pd    0.00770   -0.00663   -0.02453
 12 Pd    0.00730   -0.00767    0.03451
 13 Pd    0.00590   -0.00896    0.00423
 14 Pd    0.01211   -0.02063   -0.02603
 15 Pd    0.00488   -0.00098    0.01531
 16 Pd    0.00108   -0.00433    0.02331
 17 Pd    0.00578   -0.00162    0.03120
 18 Pd   -0.00849    0.00547    0.01856
 19 Pd   -0.01139   -0.00039    0.01016
 20 Pd   -0.01272    0.01567    0.02040
 21 Pd   -0.00696    0.00348    0.01866
 22 Pd    0.00861    0.00239    0.02466
 23 Pd    0.01219   -0.01623    0.01312
 24 Pd    0.00846    0.00387   -0.00039
 25 Pd   -0.00277    0.00757    0.02219
 26 Pd   -0.00541    0.00290   -0.04356
 27 Pd    0.00673   -0.01249   -0.03316
 28 Pd    0.01273    0.00005    0.00289
 29 Pd    0.00117   -0.00642   -0.02132
 30 Au    0.01377    0.00189   -0.00554
 31 Au   -0.00005   -0.00516   -0.01485
 32 Au    0.00710   -0.00158    0.01324
 33 Pd    0.00776   -0.00221   -0.02024
 34 Pd    0.00039   -0.00459    0.00454
 35 Au    0.01760    0.01299    0.02192
 36 Pd   -0.00950   -0.01951    0.00353
 37 Au    0.00703    0.00037    0.00897
 38 Au    0.00983   -0.00907   -0.01229
 39 Pd   -0.01755   -0.01005   -0.01908
 40 Au   -0.00052    0.00066   -0.00309
 41 Pd    0.00366   -0.00528   -0.00393
 42 Pd    0.00454   -0.00040    0.01747
 43 Pd   -0.00535    0.00516   -0.00686
 44 Pd   -0.00304    0.00495   -0.00856
 45 Pd   -0.00782   -0.00168   -0.00806
 46 Au   -0.00644    0.00302   -0.03537
 47 Pd   -0.00076    0.00118    0.02190
 48 Pd    0.00366   -0.00548   -0.00290
 49 Pd    0.00477   -0.00340    0.01727
 50 Pd    0.00258    0.00797   -0.01749
 51 Au    0.00645    0.02170    0.00899
 52 Au   -0.01078   -0.00951    0.01079
 53 Pd    0.00312   -0.00825   -0.02450
 54 Pd   -0.00055    0.01082   -0.01342
 55 Au    0.00134    0.00919   -0.02027
 56 Pd   -0.00825    0.00023   -0.03108
 57 Pd    0.00014    0.00758    0.03829
 58 Au   -0.01236   -0.00130    0.00839
 59 Pd   -0.01638    0.00653    0.01398
 60 Pd   -0.00605    0.00572    0.02346
 61 Pd   -0.00549    0.00584   -0.00944
 62 Pd   -0.01896    0.01514   -0.03200

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    59.336    59.335   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    286.981   286.981   1.1% |
Hamiltonian:                                33.876     0.183   0.0% |
 Atomic:                                     4.154     2.655   0.0% |
  XC Correction:                             1.500     1.500   0.0% |
 Calculate atomic Hamiltonians:             22.636    22.636   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 6.801     6.801   0.0% |
LCAO initialization:                       259.617     0.412   0.0% |
 LCAO eigensolver:                          10.142     0.003   0.0% |
  Calculate projections:                     0.120     0.120   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.240     1.240   0.0% |
  Potential matrix:                          8.601     8.601   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             246.746   246.746   0.9% |
 Set positions (LCAO WFS):                   2.316     0.531   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.313     1.313   0.0% |
  ST tci:                                    0.375     0.375   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                1.180     1.180   0.0% |
Redistribute:                                0.097     0.097   0.0% |
SCF-cycle:                               26047.404   549.854   2.1% ||
 Davidson:                               22788.180  4368.685  16.3% |------|
  Apply H:                                1887.362  1850.060   6.9% |--|
   HMM T:                                   37.302    37.302   0.1% |
  Subspace diag:                          3689.399     0.058   0.0% |
   calc_h_matrix:                         2598.952   686.805   2.6% ||
    Apply H:                              1912.146  1871.304   7.0% |--|
     HMM T:                                 40.842    40.842   0.2% |
   diagonalize:                            128.117   128.117   0.5% |
   rotate_psi:                             962.272   962.272   3.6% ||
  calc. matrices:                         8093.440  4262.761  15.9% |-----|
   Apply H:                               3830.679  3753.043  14.0% |-----|
    HMM T:                                  77.637    77.637   0.3% |
  diagonalize:                            2970.766  2970.766  11.1% |---|
  rotate_psi:                             1778.527  1778.527   6.6% |--|
 Density:                                 1801.295     0.013   0.0% |
  Atomic density matrices:                   4.489     4.489   0.0% |
  Mix:                                     713.540   713.540   2.7% ||
  Multipole moments:                         0.244     0.244   0.0% |
  Pseudo density:                         1083.008  1082.998   4.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              831.662     4.325   0.0% |
  Atomic:                                  101.615    64.211   0.2% |
   XC Correction:                           37.404    37.404   0.1% |
  Calculate atomic Hamiltonians:           552.120   552.120   2.1% ||
  Communicate:                               0.596     0.596   0.0% |
  Poisson:                                   2.098     2.098   0.0% |
  XC 3D grid:                              170.907   170.907   0.6% |
 Orthonormalize:                            76.415     0.004   0.0% |
  calc_s_matrix:                            14.421    14.421   0.1% |
  inverse-cholesky:                          1.500     1.500   0.0% |
  projections:                              40.689    40.689   0.2% |
  rotate_psi_s:                             19.801    19.801   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.676    94.676   0.4% |
-------------------------------------------------------------------
Total:                                             26783.168 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:47:57 2023
