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

User:   lacmarco@node253.cluster
Date:   Mon Mar 27 17:58:19 2023
Arch:   x86_64
Pid:    55724
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: -13335619.218556

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: 253.94 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PAu    Au     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    APd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    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 Au    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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 Au     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:05:14  -241.585748
iter:   2 18:08:15  -224.257541  -1.31  -1.20
iter:   3 18:11:17  -211.136975  -1.37  -1.27
iter:   4 18:14:18  -217.497580  -0.69  -1.35
iter:   5 18:17:05  -196.728257  -1.34  -1.53
iter:   6 18:19:49  -189.665826  -2.03  -1.77
iter:   7 18:22:32  -187.856532  -2.26  -1.84
iter:   8 18:25:11  -187.356536  -2.34  -1.91
iter:   9 18:27:49  -187.085455  -2.46  -2.00
iter:  10 18:30:28  -186.641372  -2.82  -2.08
iter:  11 18:33:07  -186.316953  -3.11  -2.17
iter:  12 18:35:45  -186.094239  -3.13  -2.27
iter:  13 18:38:24  -185.922395c -2.93  -2.39
iter:  14 18:41:03  -185.912008c -3.59  -2.57
iter:  15 18:43:45  -185.933930c -3.84  -2.62
iter:  16 18:46:26  -185.849098c -4.13  -2.63
iter:  17 18:49:06  -185.828489c -4.05  -2.77
iter:  18 18:51:39  -185.814929c -4.24  -2.91
iter:  19 18:54:07  -185.808381c -4.49  -3.05
iter:  20 18:56:34  -185.806920c -4.88  -3.14
iter:  21 18:59:01  -185.818395c -4.86  -3.20
iter:  22 19:01:28  -185.804812c -4.98  -3.11
iter:  23 19:03:54  -185.801170c -5.02  -3.26
iter:  24 19:06:22  -185.800517c -5.56  -3.37
iter:  25 19:08:50  -185.800158c -5.89  -3.40
iter:  26 19:11:19  -185.800426c -5.71  -3.42
iter:  27 19:13:46  -185.802895c -5.59  -3.48
iter:  28 19:16:13  -185.800415c -5.76  -3.42
iter:  29 19:18:41  -185.800162c -6.08  -3.51
iter:  30 19:21:08  -185.800202c -6.38  -3.64
iter:  31 19:24:27  -185.800132c -6.48  -3.69
iter:  32 19:27:41  -185.800224c -6.43  -3.77
iter:  33 19:31:03  -185.800462c -6.45  -3.84
iter:  34 19:34:17  -185.800097c -6.38  -3.83
iter:  35 19:37:09  -185.800027c -6.64  -3.82
iter:  36 19:39:50  -185.799907c -6.77  -4.02c
iter:  37 19:42:30  -185.799786c -6.89  -4.07c
iter:  38 19:45:12  -185.799729c -7.17  -4.13c
iter:  39 19:47:52  -185.799733c -7.28  -4.17c
iter:  40 19:50:32  -185.799554c -7.27  -4.18c
iter:  41 19:53:13  -185.799598c -7.27  -4.17c
iter:  42 19:55:55  -185.799479c -7.41c -4.28c

Converged after 42 iterations.

Dipole moment: (-31.927014, 0.187185, -0.008353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -319.843272
Potential:      +41.949097
External:        +0.000000
XC:             +98.564327
Entropy (-ST):   -3.659977
Local:           -4.639643
--------------------------
Free energy:   -187.629467
Extrapolated:  -185.799479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46466    1.44767
  0   481     -0.44982    1.38639
  0   482     -0.43905    1.33966
  0   483     -0.42751    1.28768

  1   480     -0.38822    1.09923
  1   481     -0.37544    1.03566
  1   482     -0.36766    0.99679
  1   483     -0.35064    0.91190


Fermi level: -0.36831

No gap

Forces in eV/Ang:
  0 Pd    0.02298    0.10023   -0.10401
  1 Pd   -0.08627    0.13211    0.09769
  2 Au    0.01617    0.00051   -0.44223
  3 Pd    0.07739    0.12540    0.10109
  4 Pd   -0.09621   -0.04524   -0.10595
  5 Pd    0.02241    0.02287    0.05033
  6 Pd   -0.02700    0.04682    0.08053
  7 Pd   -0.03691    0.21485    0.21420
  8 Pd   -0.30304   -0.07947   -0.24568
  9 Pd   -0.03361    0.22113   -0.38971
 10 Au   -0.00266   -0.19850   -0.43478
 11 Pd    0.03131    0.02597   -0.09401
 12 Pd   -0.00723   -0.10432    0.07014
 13 Au    0.31594    0.07436    0.63374
 14 Pd    0.11299    0.23544    0.00315
 15 Au   -0.22231   -0.10592    0.66584
 16 Pd    0.07822   -0.14164    0.08422
 17 Pd    0.18253   -0.19494   -0.22613
 18 Pd   -0.09658   -0.05340   -0.02612
 19 Pd    0.01380   -0.06043   -0.17548
 20 Pd    0.24044    0.11857    0.04760
 21 Au   -0.00206   -0.26723   -0.21156
 22 Au    0.10337    0.17939    0.02042
 23 Pd   -0.13997   -0.33511    0.05877
 24 Pd   -0.21831   -0.03583    0.23442
 25 Pd   -0.05758    0.23441    0.09426
 26 Au   -0.01879   -0.02747   -0.00379
 27 Pd    0.02606    0.09055   -0.22320
 28 Pd    0.04454   -0.18753    0.11564
 29 Au    0.12919    0.07809    0.59325
 30 Pd   -0.13745    0.02095   -0.03078
 31 Pd   -0.22919    0.02980    0.03673
 32 Pd   -0.09512    0.12382    0.00537
 33 Pd   -0.06581    0.08473    0.09259
 34 Au    0.09311    0.31641   -0.64561
 35 Pd    0.07698    0.11149    0.09166
 36 Pd   -0.00688   -0.00110    0.06899
 37 Pd    0.11770    0.37403    0.19757
 38 Pd    0.11917   -0.11957    0.05449
 39 Pd   -0.09894    0.20906    0.09567
 40 Pd    0.29134   -0.01816   -0.20624
 41 Pd    0.13050   -0.19357   -0.10682
 42 Pd   -0.00339    0.02922   -0.01898
 43 Pd   -0.14539   -0.06784   -0.24461
 44 Au   -0.09880    0.15719    0.43282
 45 Pd   -0.19769   -0.11793   -0.06473
 46 Pd   -0.04891   -0.13147   -0.06821
 47 Pd    0.13035    0.01761   -0.09997
 48 Pd    0.09425   -0.03109   -0.00486
 49 Pd   -0.03344   -0.11222    0.05433
 50 Pd   -0.05908   -0.11658    0.09562
 51 Au   -0.21581   -0.24674   -0.64326
 52 Au   -0.06522   -0.10062    0.44640
 53 Pd   -0.10124   -0.27762    0.20634
 54 Pd   -0.24002    0.00727    0.24395
 55 Pd    0.23437   -0.07096   -0.06255
 56 Pd    0.23751   -0.04448   -0.24169
 57 Pd    0.02579   -0.12738    0.03015
 58 Pd   -0.02026    0.01557   -0.03928
 59 Pd    0.01460    0.09878    0.25260
 60 Pd    0.02108    0.01520   -0.12881
 61 Pd    0.06131    0.12565   -0.09964
 62 Pd    0.06843   -0.14469   -0.09003
 63 Pd    0.06434    0.12202   -0.07223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704570    0.010023    9.989599    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112409    2.470583   10.009769    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541418    0.000051    9.955777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966304    2.469912   10.010109    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367708    3.271972   12.306238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960806    0.821411   12.321865    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537101    3.281178   12.324885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117345    0.840609   12.338253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.509497    1.630301   14.609097    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955204    4.117733   14.594694    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377063    1.618399   14.590187    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799224    4.098217   14.624265    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214135    4.904312   16.957512    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827688    2.464808   17.013871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388628    4.938288   16.950812    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.936334    2.446780   17.017082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547623    4.900580   10.008422    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976818    7.352622    9.977387    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367671    4.909404    9.997388    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797474    7.366073    9.982452    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238902    8.203097   12.321593    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795888    5.707146   12.295677    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.387666    8.209179   12.318874    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944568    5.700358   12.322709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.355498    6.549409   14.657107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790335    9.033805   14.643092    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.212980    6.550245   14.633286    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636229    9.019419   14.611345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381783   -0.018753   16.962062    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646542    7.379925   17.009822    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526056    0.002095   16.947420    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773174    7.375097   16.954171    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367818    0.012382   10.000537    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789513    2.465845   10.009259    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874054    0.031641    9.935439    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291206    2.468521   10.009166    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701584    3.276386   12.323732    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295278    0.856527   12.336589    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226775    3.264539   12.322281    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786199    0.840030   12.326400    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.243992    1.636432   14.613041    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646673    4.076263   14.622983    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701933    1.641170   14.631767    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106498    4.088836   14.609204    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529921    4.930463   16.993780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101268    2.445579   16.944025    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697381    4.901597   16.943677    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296542    2.459133   16.940501    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224283    4.911635    9.999514    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630278    7.360894   10.005433    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696364    4.903086   10.009562    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099455    7.347442    9.935674    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.533278    8.181178   12.361473    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110912    5.706106   12.337467    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028385    8.191968   12.341227    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.657060    5.726772   12.310578    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076138    6.548544   14.609496    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473731    8.997626   14.636680    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537774    6.554549   14.629737    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960025    9.020242   14.658926    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704379    0.001520   16.937617    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964695    7.384681   16.940534    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871586   -0.014469   16.941495    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127470    7.384318   16.943275    ( 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 19:59:48  -193.912052  -1.52
iter:   2 20:02:28  -192.597549  -1.66  -1.90
iter:   3 20:05:06  -194.557391  -2.06  -1.98
iter:   4 20:07:48  -187.038845  -2.52  -1.87
iter:   5 20:10:28  -186.477547  -3.15  -2.34
iter:   6 20:13:08  -186.286657  -3.29  -2.50
iter:   7 20:15:49  -186.184686c -3.43  -2.59
iter:   8 20:18:31  -186.137412c -3.90  -2.73
iter:   9 20:21:14  -186.117655c -3.77  -2.85
iter:  10 20:23:56  -186.113450c -4.32  -3.01
iter:  11 20:26:31  -186.111279c -4.90  -3.08
iter:  12 20:29:00  -186.115379c -5.00  -3.13
iter:  13 20:31:28  -186.111163c -4.96  -3.09
iter:  14 20:33:56  -186.105497c -4.94  -3.19
iter:  15 20:36:25  -186.105271c -5.20  -3.34
iter:  16 20:39:13  -186.105346c -5.66  -3.40
iter:  17 20:42:37  -186.105298c -5.57  -3.46
iter:  18 20:46:02  -186.109765c -5.41  -3.52
iter:  19 20:48:43  -186.106097c -5.46  -3.33
iter:  20 20:51:22  -186.104384c -5.90  -3.56
iter:  21 20:54:04  -186.104199c -6.15  -3.72
iter:  22 20:56:44  -186.104278c -6.01  -3.78
iter:  23 20:59:25  -186.103969c -6.08  -3.84
iter:  24 21:02:07  -186.104355c -6.03  -3.94
iter:  25 21:04:47  -186.104128c -6.42  -3.79
iter:  26 21:07:30  -186.103931c -7.02  -4.02c
iter:  27 21:10:11  -186.103991c -6.94  -4.09c
iter:  28 21:12:54  -186.104112c -6.98  -4.15c
iter:  29 21:15:35  -186.104065c -7.11  -4.22c
iter:  30 21:18:16  -186.104084c -7.39  -4.29c
iter:  31 21:20:58  -186.104281c -7.23  -4.27c
iter:  32 21:23:39  -186.104065c -7.18  -4.22c
iter:  33 21:26:21  -186.104118c -7.43c -4.50c

Converged after 33 iterations.

Dipole moment: (-36.202755, 0.752615, -0.010922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -329.759679
Potential:      +49.661388
External:        +0.000000
XC:            +100.481817
Entropy (-ST):   -3.665713
Local:           -4.654788
--------------------------
Free energy:   -187.936975
Extrapolated:  -186.104118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46944    1.43870
  0   481     -0.45529    1.37984
  0   482     -0.44170    1.32025
  0   483     -0.43444    1.28732

  1   480     -0.39477    1.09699
  1   481     -0.38476    1.04717
  1   482     -0.37476    0.99724
  1   483     -0.35800    0.91365


Fermi level: -0.37532

No gap

Forces in eV/Ang:
  0 Pd    0.01902    0.05937    0.00692
  1 Pd   -0.00550    0.04065    0.09988
  2 Au   -0.03768    0.03751   -0.17247
  3 Pd   -0.01780    0.02586    0.06744
  4 Pd   -0.02964   -0.01799   -0.06865
  5 Pd   -0.13267    0.01566   -0.18635
  6 Pd   -0.03622   -0.07013   -0.00913
  7 Pd    0.04504    0.05626   -0.08877
  8 Pd    0.01649    0.09075    0.05174
  9 Pd   -0.05968   -0.08834    0.12014
 10 Au   -0.00702    0.13054    0.34238
 11 Pd   -0.01289   -0.12506    0.04474
 12 Pd    0.04188    0.02832   -0.01229
 13 Au   -0.02367   -0.05854    0.15749
 14 Pd   -0.00652   -0.02296   -0.03740
 15 Au    0.03025   -0.00328    0.11469
 16 Pd   -0.00694   -0.04454    0.06543
 17 Pd   -0.02388   -0.02976    0.02622
 18 Pd   -0.03764   -0.01390   -0.06820
 19 Pd    0.02373   -0.01564   -0.04892
 20 Pd   -0.02790    0.04144   -0.05340
 21 Au   -0.00080    0.03281   -0.04952
 22 Au    0.02233   -0.01696   -0.00803
 23 Pd   -0.01587    0.02897   -0.06021
 24 Pd   -0.03076    0.04601   -0.05848
 25 Pd   -0.01482   -0.01017    0.01804
 26 Au    0.05916    0.04138    0.08266
 27 Pd   -0.03904   -0.06332    0.11964
 28 Pd    0.02181    0.05525   -0.01923
 29 Au   -0.00077   -0.01697    0.18990
 30 Pd   -0.02373   -0.02526   -0.06635
 31 Pd   -0.01916    0.03279    0.00079
 32 Pd    0.01319    0.00597    0.07327
 33 Pd   -0.01235    0.07732    0.06612
 34 Au    0.01235   -0.04779   -0.13628
 35 Pd    0.04256    0.07457    0.05311
 36 Pd    0.01689   -0.00491   -0.00415
 37 Pd   -0.01281   -0.01021   -0.06247
 38 Pd    0.03163    0.00820   -0.00035
 39 Pd    0.12449   -0.06932   -0.17005
 40 Pd   -0.02015    0.00858    0.07530
 41 Pd    0.01220    0.00162   -0.03803
 42 Pd    0.00226    0.01659    0.03195
 43 Pd    0.03731   -0.04340    0.06633
 44 Au   -0.01642    0.00259    0.12337
 45 Pd   -0.06634   -0.01217   -0.08889
 46 Pd   -0.02687   -0.01754   -0.11308
 47 Pd    0.05945   -0.02472   -0.06814
 48 Pd    0.05436   -0.03658   -0.02108
 49 Pd   -0.03722   -0.03973    0.04839
 50 Pd   -0.00475   -0.07479    0.03995
 51 Au    0.03492    0.00563   -0.14778
 52 Au   -0.04895    0.05927   -0.27504
 53 Pd    0.00208   -0.01602   -0.09920
 54 Pd    0.07864   -0.00817   -0.07468
 55 Pd    0.01875   -0.04876    0.01342
 56 Pd   -0.02717   -0.01129    0.06588
 57 Pd   -0.01031    0.02076    0.07591
 58 Pd   -0.00084   -0.10130    0.13131
 59 Pd    0.05264    0.04697    0.05000
 60 Pd    0.00043    0.02901   -0.02532
 61 Pd   -0.01550    0.05352   -0.00149
 62 Pd    0.00358   -0.00195   -0.04914
 63 Pd    0.02492    0.01994   -0.05073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706827    0.017469    9.988843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110638    2.476573   10.021300    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.537812    0.003873    9.932024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965580    2.474303   10.018388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363343    3.269506   12.297768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947627    0.823325   12.303617    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533037    3.274702   12.325088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121408    0.849348   12.332231    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.506918    1.638417   14.610911    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948662    4.111852   14.601441    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376312    1.628890   14.618907    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798353    4.085861   14.627496    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218293    4.905728   16.957248    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.829716    2.459898   17.038790    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389552    4.939259   16.947052    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.936289    2.444959   17.038097    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548015    4.894060   10.016260    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976953    7.346858    9.976878    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362487    4.907241    9.990084    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800081    7.363633    9.975012    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.239441    8.208978   12.316829    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.795777    5.706730   12.287669    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.391389    8.209973   12.318344    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940988    5.698598   12.317410    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.349303    6.553586   14.654450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788020    9.036062   14.646250    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.218733    6.554068   14.641641    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632624    9.014250   14.620380    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384626   -0.015767   16.961730    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648278    7.379296   17.037469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521712   -0.000180   16.940239    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768007    7.378851   16.954768    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367823    0.014728   10.008064    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787333    2.474899   10.017284    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876618    0.031223    9.912511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296616    2.477672   10.015855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703205    3.275872   12.324278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295628    0.860741   12.333009    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231666    3.263694   12.323011    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797472    0.835915   12.310447    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.246034    1.637049   14.617805    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649746    4.073709   14.617615    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702115    1.643268   14.634751    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108252    4.083468   14.612516    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526863    4.932934   17.012406    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091744    2.442686   16.934074    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693961    4.897966   16.931217    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304419    2.456867   16.932166    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231135    4.907478    9.997302    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626023    7.355277   10.011117    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.695052    4.893842   10.014969    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.099976    7.344550    9.911610    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.527383    8.185793   12.339766    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109702    5.700578   12.330274    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033013    8.191239   12.337057    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.662258    5.720816   12.311064    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076710    6.546772   14.612803    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473044    8.997949   14.644825    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537404    6.544463   14.642542    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965584    9.026406   14.667559    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704719    0.004684   16.933232    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963980    7.391890   16.938984    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872911   -0.016699   16.935233    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130909    7.388059   16.937100    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:30:16  -187.475512  -2.38
iter:   2 21:32:47  -187.381137  -2.42  -2.29
iter:   3 21:35:14  -187.784037c -2.83  -2.34
iter:   4 21:37:42  -186.214058  -3.42  -2.21
iter:   5 21:40:28  -186.179764  -4.28  -2.95
iter:   6 21:43:45  -186.168394c -4.34  -3.09
iter:   7 21:47:07  -186.164284c -4.93  -3.20
iter:   8 21:50:13  -186.161212c -4.65  -3.30
iter:   9 21:52:56  -186.160612c -5.18  -3.46
iter:  10 21:55:37  -186.160097c -5.51  -3.54
iter:  11 21:58:18  -186.164579c -5.59  -3.61
iter:  12 22:00:59  -186.160236c -5.75  -3.42
iter:  13 22:03:41  -186.159954c -5.79  -3.70
iter:  14 22:06:24  -186.160188c -5.93  -3.81
iter:  15 22:09:06  -186.160180c -6.51  -3.91
iter:  16 22:11:49  -186.160125c -6.49  -3.97
iter:  17 22:14:31  -186.161451c -6.04  -4.05c
iter:  18 22:17:12  -186.160180c -6.31  -3.78
iter:  19 22:19:54  -186.159976c -6.87  -4.12c
iter:  20 22:22:34  -186.159939c -7.03  -4.34c
iter:  21 22:25:14  -186.159886c -7.02  -4.47c
iter:  22 22:27:52  -186.159846c -7.46c -4.55c

Converged after 22 iterations.

Dipole moment: (-35.987925, 0.219832, -0.012423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -332.047161
Potential:      +51.500434
External:        +0.000000
XC:            +100.929669
Entropy (-ST):   -3.664877
Local:           -4.710349
--------------------------
Free energy:   -187.992284
Extrapolated:  -186.159846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47335    1.43885
  0   481     -0.46046    1.38538
  0   482     -0.44412    1.31372
  0   483     -0.43644    1.27870

  1   480     -0.39779    1.09274
  1   481     -0.38960    1.05199
  1   482     -0.37869    0.99753
  1   483     -0.36238    0.91617


Fermi level: -0.37919

No gap

Forces in eV/Ang:
  0 Pd    0.00124    0.02272    0.01166
  1 Pd    0.01184    0.01106    0.01484
  2 Au   -0.02601    0.00931   -0.13498
  3 Pd   -0.02929    0.00060   -0.01928
  4 Pd   -0.00164   -0.03697    0.07235
  5 Pd   -0.00239   -0.00757    0.02102
  6 Pd   -0.00463   -0.00684    0.03602
  7 Pd    0.00594   -0.03221   -0.05731
  8 Pd    0.07819    0.02150    0.05119
  9 Pd   -0.03113   -0.05645    0.11293
 10 Au   -0.01657    0.00945    0.05541
 11 Pd    0.00361   -0.02430    0.02198
 12 Pd    0.01450    0.00762   -0.01665
 13 Au    0.00860   -0.01117    0.12352
 14 Pd   -0.01053   -0.02886   -0.03568
 15 Au   -0.01283    0.01930    0.09611
 16 Pd   -0.02363   -0.01190    0.01210
 17 Pd   -0.01276    0.00609    0.01779
 18 Pd   -0.00129    0.01112   -0.07390
 19 Pd    0.00242   -0.00359   -0.03163
 20 Pd   -0.03253    0.01189   -0.03228
 21 Au    0.02082    0.02802    0.03987
 22 Au   -0.02126    0.00174   -0.01788
 23 Pd   -0.00551    0.04800    0.01205
 24 Pd    0.02811   -0.00949   -0.08801
 25 Pd    0.01192   -0.01461   -0.04948
 26 Au   -0.00261   -0.00609    0.02121
 27 Pd    0.00384   -0.00073    0.05269
 28 Pd   -0.00532    0.02902    0.03086
 29 Au   -0.00322   -0.00972    0.12420
 30 Pd    0.00505   -0.00984   -0.02834
 31 Pd    0.00191    0.00788    0.00807
 32 Pd    0.01504   -0.01480    0.01969
 33 Pd    0.02394    0.03978    0.01035
 34 Au    0.02043   -0.01920   -0.10854
 35 Pd   -0.00080    0.00682    0.00189
 36 Pd    0.01469   -0.00997    0.04499
 37 Pd   -0.00619   -0.07508   -0.05353
 38 Pd   -0.01864    0.02456    0.02387
 39 Pd    0.01173   -0.01660    0.00989
 40 Pd   -0.07168   -0.00309    0.04618
 41 Pd   -0.02830    0.03093   -0.03086
 42 Pd    0.00217   -0.01279   -0.05805
 43 Pd    0.04479    0.01398    0.04871
 44 Au   -0.00201   -0.03410    0.09832
 45 Pd    0.01396    0.01026   -0.01279
 46 Pd   -0.01032    0.01152   -0.06199
 47 Pd   -0.01175   -0.01166   -0.00968
 48 Pd    0.01330   -0.01612   -0.03099
 49 Pd   -0.00880   -0.01568    0.02934
 50 Pd    0.01894   -0.00353   -0.01632
 51 Au    0.01297   -0.00172   -0.10132
 52 Au    0.00966    0.00104   -0.10300
 53 Pd    0.02745    0.05121   -0.05133
 54 Pd    0.05753   -0.00887   -0.04154
 55 Pd   -0.03451    0.00541    0.04799
 56 Pd   -0.03335    0.00917    0.04975
 57 Pd    0.01177    0.03117   -0.06179
 58 Pd   -0.00341   -0.01978   -0.01898
 59 Pd   -0.02015   -0.00673   -0.10698
 60 Pd    0.00041    0.01781    0.04350
 61 Pd   -0.00305    0.01374    0.03808
 62 Pd    0.00008    0.02820    0.01068
 63 Pd   -0.00824   -0.00221    0.00720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708047    0.024250    9.989556    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111071    2.481321   10.028615    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532809    0.006724    9.900921    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961642    2.476901   10.019632    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360781    3.263068   12.303847    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942095    0.823173   12.299477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530587    3.271401   12.330686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123665    0.849638   12.323035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.515038    1.644241   14.617364    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941461    4.102874   14.617685    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373673    1.633286   14.635718    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798690    4.077616   14.631325    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221962    4.906753   16.955222    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833600    2.456787   17.069888    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389116    4.936996   16.940555    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.933166    2.446302   17.063968    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545327    4.888924   10.021618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976295    7.344232    9.977831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359641    4.907607    9.976631    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801555    7.361789    9.966543    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236521    8.213718   12.310665    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.798635    5.708911   12.288767    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390527    8.211593   12.315747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.937945    5.702635   12.317300    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.349448    6.553735   14.642435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788412    9.036310   14.641156    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.220584    6.554599   14.647965    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631858    9.012591   14.630096    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.385294   -0.011600   16.966596    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649290    7.378141   17.069526    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519853   -0.002354   16.933188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764836    7.381648   16.956354    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369371    0.014334   10.013896    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789415    2.484628   10.022523    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.881063    0.030229    9.884244    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299145    2.482983   10.019364    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705877    3.274262   12.331203    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295596    0.854137   12.325231    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231735    3.266087   12.326967    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803090    0.833158   12.305943    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238540    1.636759   14.624982    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647795    4.075867   14.610495    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702472    1.642498   14.627719    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114374    4.082855   14.619235    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.524764    4.930085   17.036250    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.088683    2.442258   16.927878    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690846    4.897336   16.917100    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306727    2.454422   16.926853    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236323    4.903357    9.992040    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622873    7.350151   10.017843    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696825    4.888923   10.015433    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100732    7.341688    9.883909    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.525968    8.187214   12.319197    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112460    5.703878   12.321394    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041525    8.189745   12.330992    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660910    5.718748   12.317611    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073670    6.547078   14.619683    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474567    9.001693   14.639645    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536658    6.537707   14.644832    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965097    9.028539   14.657561    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705039    0.008547   16.936791    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963625    7.397467   16.943101    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873860   -0.014505   16.933666    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131525    7.389982   16.935187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:31:45  -186.625369  -2.62
iter:   2 22:34:25  -187.111896  -2.83  -2.50
iter:   3 22:37:07  -186.868858  -3.10  -2.36
iter:   4 22:39:47  -186.208298  -3.80  -2.40
iter:   5 22:42:19  -186.198407  -4.63  -3.11
iter:   6 22:44:47  -186.195140c -4.72  -3.21
iter:   7 22:47:34  -186.192408c -5.13  -3.31
iter:   8 22:50:25  -186.191229c -5.01  -3.43
iter:   9 22:53:16  -186.191672c -5.64  -3.57
iter:  10 22:56:07  -186.191988c -5.62  -3.60
iter:  11 22:58:59  -186.190868c -5.82  -3.54
iter:  12 23:01:48  -186.190572c -5.94  -3.71
iter:  13 23:04:36  -186.190215c -6.01  -3.88
iter:  14 23:07:27  -186.190217c -6.37  -3.93
iter:  15 23:10:18  -186.190307c -6.67  -4.04c
iter:  16 23:13:09  -186.190080c -6.70  -4.08c
iter:  17 23:15:58  -186.190183c -6.77  -4.05c
iter:  18 23:18:46  -186.190041c -6.65  -4.20c
iter:  19 23:21:37  -186.189979c -7.24  -4.41c
iter:  20 23:24:27  -186.189983c -7.44c -4.48c

Converged after 20 iterations.

Dipole moment: (-35.242533, -0.738810, -0.013723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -336.553885
Potential:      +55.221474
External:        +0.000000
XC:            +101.680084
Entropy (-ST):   -3.657271
Local:           -4.709020
--------------------------
Free energy:   -188.018618
Extrapolated:  -186.189983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47814    1.44092
  0   481     -0.46539    1.38816
  0   482     -0.44754    1.30984
  0   483     -0.44017    1.27615

  1   480     -0.40042    1.08459
  1   481     -0.39398    1.05251
  1   482     -0.38260    0.99569
  1   483     -0.36637    0.91475


Fermi level: -0.38347

No gap

Forces in eV/Ang:
  0 Pd   -0.00664   -0.01283   -0.02260
  1 Pd    0.00553   -0.01231   -0.02950
  2 Au    0.01873   -0.01377   -0.04824
  3 Pd   -0.00151   -0.01825   -0.02134
  4 Pd   -0.00560    0.02201    0.06628
  5 Pd    0.03455   -0.04155    0.05852
  6 Pd    0.02747    0.03496    0.05041
  7 Pd    0.02283   -0.05208   -0.01119
  8 Pd    0.03455   -0.04421    0.01841
  9 Pd    0.01078    0.01566    0.05732
 10 Au    0.00248   -0.04146   -0.01378
 11 Pd   -0.00815    0.01750    0.03155
 12 Pd   -0.01389   -0.00905    0.00098
 13 Au   -0.01066    0.02825    0.05857
 14 Pd   -0.00251   -0.00875   -0.02145
 15 Au    0.00515    0.00077    0.07472
 16 Pd   -0.00379    0.02012   -0.01617
 17 Pd    0.00419    0.01543   -0.02426
 18 Pd    0.01802    0.01445    0.00957
 19 Pd   -0.01229    0.00194   -0.00784
 20 Pd    0.00978    0.01229   -0.01907
 21 Au   -0.01936   -0.01073   -0.01259
 22 Au    0.00004   -0.01591   -0.04668
 23 Pd    0.03664   -0.02908    0.03245
 24 Pd    0.01441   -0.02784   -0.01254
 25 Pd    0.00858    0.00050   -0.04167
 26 Au   -0.01151    0.02369    0.02057
 27 Pd    0.03413   -0.01452   -0.00882
 28 Pd   -0.01275   -0.00111    0.03880
 29 Au   -0.01313    0.00560    0.03970
 30 Pd    0.01616    0.00143    0.00812
 31 Pd    0.00481   -0.01290   -0.01174
 32 Pd    0.00365   -0.01020   -0.00753
 33 Pd    0.01945   -0.01398    0.00194
 34 Au   -0.00660    0.01294   -0.05253
 35 Pd   -0.01615   -0.02965   -0.00764
 36 Pd    0.00154    0.00757    0.02982
 37 Pd   -0.04040   -0.01945   -0.03086
 38 Pd   -0.02052   -0.01088    0.01843
 39 Pd   -0.02173    0.01724    0.04321
 40 Pd   -0.04052    0.00156    0.00328
 41 Pd   -0.01926   -0.00538   -0.00018
 42 Pd    0.00013   -0.02453   -0.04976
 43 Pd    0.01268    0.04494    0.00502
 44 Au    0.00056    0.01047    0.04858
 45 Pd    0.02819    0.00612    0.02491
 46 Pd    0.00397    0.01533   -0.00016
 47 Pd   -0.02562    0.01024   -0.00019
 48 Pd   -0.01485    0.01725   -0.00584
 49 Pd    0.01172    0.00919    0.01031
 50 Pd    0.00845    0.03613   -0.01630
 51 Au   -0.00450    0.00352   -0.05749
 52 Au    0.00103   -0.01498   -0.02081
 53 Pd   -0.00816    0.05075    0.01226
 54 Pd   -0.00680   -0.01571    0.00338
 55 Pd   -0.01007    0.03630    0.01820
 56 Pd   -0.01420    0.04856    0.00219
 57 Pd    0.00827   -0.00712   -0.06968
 58 Pd    0.00061    0.03100   -0.03448
 59 Pd   -0.03617   -0.03494   -0.06609
 60 Pd   -0.00472   -0.00118    0.00341
 61 Pd    0.00200   -0.02133   -0.01429
 62 Pd    0.00067    0.00853    0.00886
 63 Pd   -0.00757   -0.00617    0.00789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707950    0.025720    9.986669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111575    2.482027   10.028963    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.533291    0.006443    9.882459    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960304    2.475973   10.018923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358547    3.263990   12.312097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942304    0.818081   12.301949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532738    3.273708   12.338561    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128173    0.844646   12.317852    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521146    1.641701   14.621932    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939766    4.101308   14.630898    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373232    1.631467   14.644856    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797455    4.075151   14.637205    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221936    4.906230   16.954759    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833211    2.458587   17.089782    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388783    4.935309   16.935378    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.933364    2.446392   17.083868    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544230    4.889046   10.022436    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976539    7.344535    9.974966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360267    4.909148    9.973180    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.800860    7.361122    9.962046    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237025    8.217657   12.305595    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796702    5.708173   12.285708    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.391099    8.209856   12.308858    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941404    5.699652   12.320257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.350165    6.551109   14.637202    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789153    9.036711   14.635147    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.220846    6.558765   14.654060    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635318    9.009000   14.633469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384380   -0.009912   16.972613    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648056    7.378389   17.087827    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520696   -0.003209   16.931023    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763790    7.381423   16.955264    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370303    0.013318   10.015971    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792011    2.487005   10.025737    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.881696    0.031281    9.866264    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298767    2.482289   10.020613    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707069    3.274778   12.336755    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290217    0.850670   12.318361    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230059    3.265120   12.330404    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804226    0.833629   12.306802    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231673    1.637062   14.628364    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645394    4.075253   14.607724    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702616    1.639547   14.620284    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117992    4.087464   14.622444    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.523755    4.931234   17.051932    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089696    2.442417   16.927512    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689920    4.898507   16.911056    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305569    2.454673   16.923789    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237035    4.903764    9.989571    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622750    7.349013   10.021991    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698096    4.890544   10.014549    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100658    7.341091    9.865133    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.524477    8.186741   12.306272    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111830    5.710319   12.319111    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043882    8.187158   12.328839    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660243    5.721754   12.321669    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070994    6.553186   14.622550    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475813    9.001808   14.631154    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536505    6.537901   14.643830    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961498    9.025746   14.648335    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704545    0.009985   16.937157    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963577    7.397463   16.941889    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874401   -0.013253   16.933114    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.131400    7.390346   16.934431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:28:34  -186.338266  -3.00
iter:   2 23:31:23  -186.506929  -3.34  -2.76
iter:   3 23:34:11  -186.415393c -3.60  -2.59
iter:   4 23:36:56  -186.207631c -4.27  -2.65
iter:   5 23:39:40  -186.206106c -5.13  -3.33
iter:   6 23:42:27  -186.204451c -5.30  -3.43
iter:   7 23:45:15  -186.203459c -5.22  -3.53
iter:   8 23:48:02  -186.203238c -5.75  -3.70
iter:   9 23:50:45  -186.203924c -5.96  -3.77
iter:  10 23:53:26  -186.203557c -5.95  -3.73
iter:  11 23:56:10  -186.202951c -6.02  -3.68
iter:  12 23:58:53  -186.202723c -6.46  -4.04c
iter:  13 00:01:36  -186.202709c -6.79  -4.11c
iter:  14 00:04:19  -186.202655c -7.13  -4.17c
iter:  15 00:07:03  -186.202740c -7.01  -4.23c
iter:  16 00:09:47  -186.202572c -6.94  -4.22c
iter:  17 00:12:29  -186.202573c -7.02  -4.14c
iter:  18 00:15:15  -186.202532c -7.42c -4.45c

Converged after 18 iterations.

Dipole moment: (-34.851379, -1.338300, -0.013971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -339.769406
Potential:      +57.903601
External:        +0.000000
XC:            +102.209028
Entropy (-ST):   -3.650818
Local:           -4.720346
--------------------------
Free energy:   -188.027941
Extrapolated:  -186.202532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.48070    1.44321
  0   481     -0.46783    1.39007
  0   482     -0.44943    1.30939
  0   483     -0.44276    1.27891

  1   480     -0.40157    1.08038
  1   481     -0.39627    1.05400
  1   482     -0.38460    0.99573
  1   483     -0.36752    0.91058


Fermi level: -0.38546

No gap

Forces in eV/Ang:
  0 Pd    0.00053   -0.01166   -0.02788
  1 Pd    0.00876   -0.01153   -0.00125
  2 Au    0.02661   -0.00787    0.01178
  3 Pd    0.01267   -0.01340    0.01826
  4 Pd   -0.00718   -0.00591    0.03568
  5 Pd    0.04391   -0.00792    0.03052
  6 Pd    0.01330    0.01669    0.02121
  7 Pd    0.01232   -0.01143   -0.01298
  8 Pd    0.00376   -0.03037    0.00985
  9 Pd    0.00750    0.00946    0.04234
 10 Au    0.00168   -0.02801   -0.01413
 11 Pd    0.00357    0.02880    0.01054
 12 Pd   -0.00868   -0.00670    0.00903
 13 Au   -0.00725    0.01270    0.00920
 14 Pd   -0.00860    0.00754    0.01094
 15 Au    0.00009    0.00085    0.02777
 16 Pd    0.00957    0.01630    0.00202
 17 Pd   -0.00551    0.00611   -0.03602
 18 Pd    0.00788   -0.01029    0.02818
 19 Pd    0.00108    0.00550   -0.00974
 20 Pd    0.00812   -0.01738   -0.00992
 21 Au    0.02865   -0.01280    0.01387
 22 Au   -0.00769   -0.00835   -0.02064
 23 Pd    0.00401   -0.02426    0.01595
 24 Pd    0.01711   -0.00354    0.00354
 25 Pd   -0.01045   -0.00228   -0.02106
 26 Au   -0.01782   -0.00028   -0.02126
 27 Pd    0.03107   -0.00913   -0.00312
 28 Pd    0.00486   -0.01959    0.01976
 29 Au   -0.00728    0.00579   -0.00793
 30 Pd    0.00312    0.00049    0.01105
 31 Pd   -0.00342   -0.00110   -0.01183
 32 Pd    0.00321    0.00217   -0.00638
 33 Pd   -0.00335   -0.02338    0.01026
 34 Au   -0.02480    0.01291   -0.00821
 35 Pd   -0.00844   -0.01273    0.00370
 36 Pd    0.00945    0.00583   -0.01302
 37 Pd   -0.01923   -0.00278   -0.01603
 38 Pd   -0.01261    0.00725    0.00574
 39 Pd   -0.04067    0.01959    0.02158
 40 Pd   -0.01057   -0.00345    0.00545
 41 Pd   -0.00589    0.00211    0.01375
 42 Pd    0.00286   -0.01423   -0.01733
 43 Pd   -0.00643    0.02794    0.00440
 44 Au   -0.00096    0.01528    0.00309
 45 Pd    0.01837    0.00440    0.00630
 46 Pd    0.00674    0.01452    0.01218
 47 Pd   -0.01607    0.00497   -0.01066
 48 Pd   -0.01092    0.01464    0.01486
 49 Pd    0.01534    0.01500   -0.00584
 50 Pd   -0.00261    0.02230    0.01020
 51 Au   -0.00266    0.01143   -0.01340
 52 Au    0.00948   -0.02224   -0.01305
 53 Pd   -0.00468    0.02095    0.01244
 54 Pd   -0.01113   -0.00196   -0.01154
 55 Pd   -0.02822    0.01328    0.00707
 56 Pd   -0.00800    0.02495    0.00631
 57 Pd    0.00993   -0.01112   -0.02172
 58 Pd    0.00087    0.03217   -0.02662
 59 Pd   -0.01775   -0.02700   -0.03474
 60 Pd   -0.00928   -0.01026   -0.03696
 61 Pd    0.00402   -0.01375   -0.03290
 62 Pd   -0.00187    0.00057   -0.01165
 63 Pd   -0.00922    0.00594   -0.00338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708157    0.025142    9.982298    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112921    2.481039   10.029787    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.536538    0.005675    9.877080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961333    2.474121   10.021635    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356752    3.263094   12.318910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947138    0.815759   12.305248    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534770    3.275927   12.343595    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131436    0.842050   12.313643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523881    1.637838   14.625219    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939664    4.101078   14.641772    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373193    1.628402   14.648617    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797516    4.077190   14.640684    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221194    4.905490   16.955645    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.831923    2.460204   17.098139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387405    4.935487   16.934977    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.933653    2.446628   17.094211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545027    4.890858   10.023523    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.975558    7.345256    9.969723    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.361188    4.908122    9.975092    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801031    7.361547    9.959001    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237794    8.216746   12.302292    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.800155    5.706734   12.286609    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390267    8.208110   12.304097    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.942717    5.696169   12.322732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352592    6.550282   14.635286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787893    9.036302   14.630594    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.219003    6.560143   14.653614    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640099    9.006273   14.635271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384939   -0.011446   16.976843    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.646703    7.379024   17.093741    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.521192   -0.003637   16.931234    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762946    7.381528   16.953428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371192    0.013289   10.016381    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792284    2.485335   10.028558    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878723    0.032731    9.858805    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297870    2.481036   10.021879    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708878    3.275603   12.336663    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286051    0.848817   12.313542    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.228063    3.266066   12.332199    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800180    0.835679   12.308542    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227828    1.636736   14.630910    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643893    4.075593   14.608376    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703070    1.636920   14.615949    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118665    4.092163   14.624749    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.523229    4.933400   17.057970    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.091990    2.443027   16.927459    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690311    4.900709   16.909828    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303513    2.455133   16.920941    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.236265    4.905452    9.990575    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624428    7.350334   10.022854    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698153    4.893346   10.015918    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.100684    7.342555    9.856709    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.525013    8.184145   12.298159    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.111221    5.715032   12.319033    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044023    8.186094   12.325820    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656195    5.723966   12.324076    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068759    6.558116   14.625024    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477450    9.000709   14.626289    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536560    6.541320   14.640991    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958491    9.021716   14.641020    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703168    0.009321   16.932328    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963948    7.396113   16.937355    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874309   -0.012683   16.931063    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130279    7.391375   16.933403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:19:25  -186.297114  -3.25
iter:   2 00:22:13  -186.289629  -3.54  -2.84
iter:   3 00:25:05  -186.274279c -4.10  -2.96
iter:   4 00:27:56  -186.212009c -4.63  -2.87
iter:   5 00:30:48  -186.209964c -5.39  -3.41
iter:   6 00:33:36  -186.209151c -5.38  -3.55
iter:   7 00:36:20  -186.208883c -5.61  -3.70
iter:   8 00:39:07  -186.208718c -5.91  -3.84
iter:   9 00:41:54  -186.208595c -6.31  -3.96
iter:  10 00:44:44  -186.209516c -6.23  -3.98
iter:  11 00:47:31  -186.208498c -6.38  -3.83
iter:  12 00:50:20  -186.208410c -6.73  -4.14c
iter:  13 00:53:04  -186.208465c -7.03  -4.23c
iter:  14 00:55:51  -186.208411c -7.23  -4.28c
iter:  15 00:58:38  -186.208345c -7.21  -4.36c
iter:  16 01:01:23  -186.208524c -7.16  -4.38c
iter:  17 01:04:10  -186.208361c -7.40  -4.30c
iter:  18 01:06:57  -186.208328c -7.61c -4.57c

Converged after 18 iterations.

Dipole moment: (-34.907206, -1.478955, -0.014182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.152586
Potential:      +58.163249
External:        +0.000000
XC:            +102.331448
Entropy (-ST):   -3.647280
Local:           -4.726799
--------------------------
Free energy:   -188.031968
Extrapolated:  -186.208328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.48192    1.44429
  0   481     -0.46939    1.39262
  0   482     -0.45116    1.31288
  0   483     -0.44457    1.28288

  1   480     -0.40230    1.07929
  1   481     -0.39722    1.05402
  1   482     -0.38526    0.99424
  1   483     -0.36815    0.90895


Fermi level: -0.38641

No gap

Forces in eV/Ang:
  0 Pd    0.00027   -0.01254   -0.02725
  1 Pd    0.01068   -0.00494    0.00226
  2 Au    0.01005   -0.00216    0.02385
  3 Pd    0.00517    0.00022    0.02396
  4 Pd    0.00026    0.01144    0.02766
  5 Pd    0.00899   -0.00318    0.02488
  6 Pd   -0.00343   -0.00023    0.02020
  7 Pd    0.00116    0.00393    0.00024
  8 Pd   -0.01367   -0.01331   -0.00837
  9 Pd    0.00575    0.00511    0.00833
 10 Au    0.00029   -0.00049    0.01559
 11 Pd   -0.00560    0.00842    0.00786
 12 Pd   -0.00469    0.00486    0.00848
 13 Au   -0.01316    0.00078   -0.00560
 14 Pd   -0.00516    0.00882    0.03569
 15 Au    0.00272   -0.00492    0.01383
 16 Pd    0.00780    0.00934    0.00556
 17 Pd   -0.00013    0.00031   -0.03359
 18 Pd    0.00576   -0.00610    0.04081
 19 Pd   -0.00163    0.00272   -0.00197
 20 Pd    0.00170   -0.00675    0.00712
 21 Au   -0.01410   -0.00039   -0.00616
 22 Au    0.00179   -0.01052   -0.02521
 23 Pd    0.01016   -0.01020    0.00934
 24 Pd    0.00437   -0.00643    0.00152
 25 Pd    0.00709   -0.00187   -0.01612
 26 Au   -0.00043    0.00474    0.00473
 27 Pd   -0.00204   -0.00381   -0.00987
 28 Pd    0.00630   -0.00683    0.01270
 29 Au   -0.01663   -0.00111   -0.02193
 30 Pd   -0.00027   -0.00098    0.01132
 31 Pd    0.00537    0.00222   -0.01058
 32 Pd    0.00108   -0.00081   -0.02260
 33 Pd   -0.00511   -0.00795    0.00473
 34 Au   -0.00738    0.00452    0.00418
 35 Pd   -0.00323   -0.00142    0.00189
 36 Pd    0.00170    0.00381   -0.01338
 37 Pd   -0.00527    0.00866   -0.00015
 38 Pd    0.00667   -0.01060    0.00861
 39 Pd   -0.00612   -0.00271    0.01936
 40 Pd    0.01385   -0.00021   -0.01837
 41 Pd    0.01254   -0.00026    0.01108
 42 Pd   -0.00061    0.00780   -0.00912
 43 Pd   -0.01582    0.00588   -0.00536
 44 Au   -0.00354    0.01023   -0.00569
 45 Pd    0.00575    0.00348   -0.00290
 46 Pd    0.00332    0.00845    0.02019
 47 Pd   -0.00198    0.00162   -0.00981
 48 Pd   -0.00683    0.00575    0.01118
 49 Pd    0.01359    0.00751   -0.02440
 50 Pd   -0.00210    0.01122    0.01649
 51 Au    0.00100    0.00329   -0.00664
 52 Au    0.00064   -0.00144   -0.01333
 53 Pd   -0.01312   -0.00394    0.01478
 54 Pd   -0.00460   -0.00198   -0.00033
 55 Pd    0.01154   -0.00306   -0.00165
 56 Pd   -0.00404   -0.00625   -0.01248
 57 Pd    0.00669   -0.00509   -0.01151
 58 Pd   -0.00018    0.00524   -0.01814
 59 Pd   -0.00641   -0.00045   -0.01972
 60 Pd   -0.00706   -0.00539   -0.04540
 61 Pd   -0.00213   -0.00560   -0.02664
 62 Pd   -0.00248   -0.00276   -0.01283
 63 Pd   -0.00151    0.00580    0.00160

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.405    50.405   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    269.314   269.314   1.0% |
Hamiltonian:                                30.001     0.125   0.0% |
 Atomic:                                     3.996     1.599   0.0% |
  XC Correction:                             2.397     2.397   0.0% |
 Calculate atomic Hamiltonians:             18.618    18.618   0.1% |
 Communicate:                                0.097     0.097   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 7.092     7.092   0.0% |
LCAO initialization:                       220.840     0.482   0.0% |
 LCAO eigensolver:                          11.157     0.003   0.0% |
  Calculate projections:                     0.135     0.135   0.0% |
  DenseAtomicCorrection:                     0.134     0.134   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.607     1.607   0.0% |
  Potential matrix:                          9.187     9.187   0.0% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             206.707   206.707   0.8% |
 Set positions (LCAO WFS):                   2.494     0.594   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.373     1.373   0.0% |
  ST tci:                                    0.428     0.428   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.618     0.618   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               25094.141   909.547   3.5% ||
 Davidson:                               21851.250  4650.710  18.1% |------|
  Apply H:                                1681.175  1653.357   6.4% |--|
   HMM T:                                   27.817    27.817   0.1% |
  Subspace diag:                          3469.086     0.046   0.0% |
   calc_h_matrix:                         2336.545   691.958   2.7% ||
    Apply H:                              1644.587  1615.873   6.3% |--|
     HMM T:                                 28.714    28.714   0.1% |
   diagonalize:                             86.894    86.894   0.3% |
   rotate_psi:                            1045.601  1045.601   4.1% |-|
  calc. matrices:                         7696.677  4365.052  16.9% |------|
   Apply H:                               3331.625  3275.379  12.7% |----|
    HMM T:                                  56.246    56.246   0.2% |
  diagonalize:                            2314.846  2314.846   9.0% |---|
  rotate_psi:                             2038.756  2038.756   7.9% |--|
 Density:                                 1472.541     0.009   0.0% |
  Atomic density matrices:                   3.947     3.947   0.0% |
  Mix:                                     560.853   560.853   2.2% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          907.530   907.522   3.5% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              781.872     3.107   0.0% |
  Atomic:                                  136.579    78.097   0.3% |
   XC Correction:                           58.482    58.482   0.2% |
  Calculate atomic Hamiltonians:           465.562   465.562   1.8% ||
  Communicate:                               1.162     1.162   0.0% |
  Poisson:                                   1.605     1.605   0.0% |
  XC 3D grid:                              173.858   173.858   0.7% |
 Orthonormalize:                            78.931     0.003   0.0% |
  calc_s_matrix:                            13.435    13.435   0.1% |
  inverse-cholesky:                          1.007     1.007   0.0% |
  projections:                              43.592    43.592   0.2% |
  rotate_psi_s:                             20.893    20.893   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.940    98.940   0.4% |
-------------------------------------------------------------------
Total:                                             25764.327 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 01:07:43 2023
