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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 12:04:25 2023
Arch:   x86_64
Pid:    81144
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.05 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     Pd     Au               
                 Pd     Pd    Au     AAu    Au     Pd       
                                                            
            Pd     Pd    APd    PAu    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Au     Au     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    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     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 Au    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 Au    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 Au    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 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    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 Pd     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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:12:05  -234.793600
iter:   2 12:14:41  -219.306823  -1.32  -1.20
iter:   3 12:17:20  -236.651228  -1.30  -1.26
iter:   4 12:20:00  -205.463112  -1.16  -1.23
iter:   5 12:22:38  -195.952691  -0.80  -1.39
iter:   6 12:25:11  -188.035244  -1.83  -1.71
iter:   7 12:27:45  -184.189858  -2.17  -1.78
iter:   8 12:30:20  -182.603885  -2.24  -1.84
iter:   9 12:32:56  -184.295483  -2.03  -1.93
iter:  10 12:35:32  -181.699239  -2.70  -1.97
iter:  11 12:37:56  -181.448656  -3.12  -2.06
iter:  12 12:40:29  -181.217588  -3.09  -2.14
iter:  13 12:43:07  -181.067329c -2.99  -2.28
iter:  14 12:45:40  -181.017089c -3.51  -2.53
iter:  15 12:48:15  -181.121201c -3.61  -2.64
iter:  16 12:50:52  -181.073977c -3.80  -2.59
iter:  17 12:53:29  -180.954360c -4.00  -2.64
iter:  18 12:56:04  -180.935928c -4.11  -2.89
iter:  19 12:58:38  -180.928893c -4.45  -3.05
iter:  20 13:01:11  -180.925982c -4.85  -3.15
iter:  21 13:03:42  -180.927618c -4.81  -3.23
iter:  22 13:06:16  -180.941299c -4.83  -3.24
iter:  23 13:08:54  -180.924190c -5.03  -3.11
iter:  24 13:11:28  -180.923247c -5.61  -3.48
iter:  25 13:14:01  -180.923262c -5.94  -3.51
iter:  26 13:16:30  -180.923302c -5.98  -3.59
iter:  27 13:19:02  -180.923382c -6.08  -3.66
iter:  28 13:21:35  -180.924811c -6.01  -3.73
iter:  29 13:24:04  -180.923507c -5.98  -3.63
iter:  30 13:26:36  -180.923134c -6.27  -3.91
iter:  31 13:29:08  -180.923262c -6.29  -4.00
iter:  32 13:31:41  -180.923123c -6.69  -4.18c
iter:  33 13:34:13  -180.923017c -7.02  -4.28c
iter:  34 13:36:43  -180.923065c -7.15  -4.36c
iter:  35 13:39:13  -180.922865c -7.24  -4.32c
iter:  36 13:41:43  -180.922768c -7.20  -4.52c
iter:  37 13:44:17  -180.922789c -8.06c -4.67c

Converged after 37 iterations.

Dipole moment: (-26.873926, 3.930285, 0.046947) |e|*Ang

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

Kinetic:       -301.896649
Potential:      +35.241178
External:        +0.000000
XC:             +91.934277
Entropy (-ST):   -3.506104
Local:           -4.448543
--------------------------
Free energy:   -182.675841
Extrapolated:  -180.922789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50227    1.43774
  0   470     -0.47786    1.33404
  0   471     -0.47220    1.30868
  0   472     -0.45584    1.23292

  1   469     -0.45225    1.21588
  1   470     -0.44780    1.19455
  1   471     -0.42846    1.10005
  1   472     -0.41829    1.04952


Fermi level: -0.40838

No gap

Forces in eV/Ang:
  0 Pd   -0.05061   -0.10103    0.09632
  1 Au   -0.34145   -0.06002   -0.63573
  2 Pd    0.00368   -0.26724    0.05561
  3 Au    0.32941   -0.06569   -0.62601
  4 Pd    0.29866    0.06662    0.24481
  5 Pd    0.14822   -0.18808    0.06715
  6 Au   -0.01293    0.16278    0.40021
  7 Pd   -0.11346   -0.16857    0.06222
  8 Pd    0.00877    0.24875    0.08381
  9 Pd    0.26443   -0.01856    0.28240
 10 Pd   -0.01163    0.16528   -0.19339
 11 Pd   -0.24778    0.11244   -0.07562
 12 Au   -0.14261   -0.02852    0.26811
 13 Au   -0.23886    0.13261    0.24755
 14 Pd   -0.17775   -0.00640   -0.23081
 15 Pd    0.00150    0.32430   -0.09769
 16 Pd    0.06781   -0.06989   -0.02171
 17 Pd    0.10408    0.13295    0.05442
 18 Pd   -0.02957    0.00755    0.09189
 19 Pd   -0.08452    0.06298   -0.26670
 20 Pd   -0.19617   -0.02163    0.06299
 21 Pd    0.19649   -0.08286   -0.31986
 22 Pd    0.26711   -0.03962   -0.04389
 23 Pd    0.17377   -0.46590    0.14294
 24 Au   -0.03345   -0.00503   -0.00076
 25 Pd   -0.26389   -0.24766   -0.17272
 26 Au    0.23031    0.20103   -0.20352
 27 Pd   -0.06153    0.06262    0.10542
 28 Au    0.11118    0.00780    0.63323
 29 Pd   -0.06628    0.21406    0.18076
 30 Pd   -0.19823    0.05207   -0.03051
 31 Pd    0.03780   -0.10794    0.08368
 32 Pd    0.14378    0.00900    0.09556
 33 Pd    0.01254    0.11944    0.00160
 34 Pd   -0.12934   -0.01930    0.06220
 35 Pd   -0.20307   -0.09210    0.22261
 36 Pd    0.05020    0.24931   -0.09563
 37 Pd   -0.07265   -0.16810    0.00118
 38 Pd   -0.07155    0.16528    0.06149
 39 Pd    0.00989    0.23686   -0.41522
 40 Pd    0.11610   -0.16872   -0.11260
 41 Pd    0.00008    0.29359   -0.07136
 42 Pd   -0.09580   -0.09795    0.11175
 43 Pd   -0.07829   -0.10220   -0.14243
 44 Pd    0.00764    0.03202   -0.12801
 45 Pd    0.19211   -0.12414   -0.04156
 46 Pd    0.25064    0.01022   -0.03696
 47 Pd   -0.08557   -0.07060   -0.00915
 48 Pd    0.02308    0.09944   -0.01317
 49 Pd   -0.01029    0.07505   -0.07235
 50 Pd   -0.04993   -0.06733   -0.02903
 51 Au   -0.12415    0.06134   -0.40421
 52 Pd   -0.08654   -0.01268   -0.08985
 53 Pd   -0.03798    0.10544   -0.13417
 54 Au    0.02226   -0.02145   -0.00491
 55 Pd    0.11522   -0.18236   -0.07160
 56 Pd   -0.27618    0.12725   -0.10072
 57 Au   -0.04583   -0.39055    0.24750
 58 Au    0.17102    0.16479   -0.00312
 59 Pd    0.15391    0.07580    0.17887
 60 Pd    0.08734   -0.09518    0.02121
 61 Au    0.00417   -0.12264    0.64937
 62 Pd    0.02376   -0.09928    0.07247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697211   -0.010103   10.009632    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.086892    2.451370    9.936427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540168   -0.026724   10.005561    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.991506    2.450803    9.937399    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.407196    3.283158   12.341314    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973386    0.800316   12.323547    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.538508    3.292774   12.356854    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109690    0.802267   12.323055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540677    1.663123   14.642046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985008    4.093764   14.661905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376167    1.654776   14.614326    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771316    4.106864   14.626103    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200598    4.911892   16.977308    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772208    2.470633   16.975252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.940790    2.456732   16.927417    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539951    4.947174    9.990231    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965346    7.365127    9.997829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.387737    4.928040   10.005442    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793137    7.372872   10.009189    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206406    8.197538   12.290162    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776476    5.731705   12.323131    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.396979    8.182954   12.284847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985276    5.729906   12.312444    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.394707    6.506402   14.647959    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.792748    9.009861   14.633590    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188469    6.528226   14.616393    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.656653    9.030467   14.613314    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371176    0.006262   16.961040    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.644741    7.372896   17.013821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.533173    0.021406   16.968574    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776271    7.377323   16.947447    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381110   -0.010794   10.008368    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810472    2.458272   10.009556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865997    0.011944   10.000160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270574    2.455442   10.006220    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.681965    3.267286   12.339093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288527    0.844055   12.307270    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207593    3.259686   12.316951    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788939    0.835652   12.322981    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.215848    1.661934   14.592143    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.645233    4.078748   14.622405    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702280    1.667607   14.626529    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.111456    4.085825   14.644840    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531971    4.904524   16.936255    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121800    2.460574   16.937696    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721483    4.902330   16.946342    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.308572    2.458394   16.946801    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206301    4.907684    9.999085    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.635931    7.382060    9.998683    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701243    4.922249    9.992765    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116043    7.365384    9.997097    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.527385    8.197374   12.276412    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112383    5.732600   12.307847    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048589    8.201784   12.303416    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.635848    5.731723   12.316342    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063909    6.534756   14.626506    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.443533    9.023089   14.623593    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.535218    6.513937   14.658415    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.975667    9.026843   14.633353    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717662    0.007580   16.968385    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967299    7.362598   16.952619    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.865160   -0.012264   17.015434    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123413    7.362188   16.957745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:48:49  -187.310851  -1.52
iter:   2 13:51:31  -192.048447  -1.82  -1.92
iter:   3 13:54:12  -184.414402  -2.12  -1.82
iter:   4 13:56:50  -181.973487  -2.73  -2.06
iter:   5 13:59:30  -181.497602  -3.13  -2.36
iter:   6 14:02:14  -181.323668  -3.41  -2.51
iter:   7 14:04:58  -181.272138c -3.38  -2.66
iter:   8 14:07:41  -181.235089c -3.77  -2.77
iter:   9 14:10:22  -181.235681c -4.15  -2.94
iter:  10 14:13:05  -181.223517c -4.67  -2.97
iter:  11 14:15:45  -181.216929c -4.66  -3.08
iter:  12 14:18:26  -181.216423c -4.79  -3.21
iter:  13 14:21:13  -181.218152c -4.95  -3.30
iter:  14 14:24:00  -181.215967c -5.37  -3.36
iter:  15 14:26:43  -181.215355c -5.35  -3.45
iter:  16 14:29:26  -181.218247c -5.43  -3.56
iter:  17 14:32:10  -181.214134c -5.56  -3.45
iter:  18 14:34:53  -181.213891c -5.96  -3.79
iter:  19 14:37:40  -181.213889c -6.19  -3.87
iter:  20 14:40:25  -181.213767c -6.28  -3.92
iter:  21 14:43:07  -181.213717c -6.43  -3.98
iter:  22 14:45:50  -181.214103c -6.43  -4.09c
iter:  23 14:48:34  -181.213762c -6.86  -4.02c
iter:  24 14:51:18  -181.213804c -7.12  -4.20c
iter:  25 14:54:04  -181.213866c -7.29  -4.26c
iter:  26 14:56:50  -181.213875c -7.19  -4.28c
iter:  27 14:59:34  -181.213904c -7.43c -4.32c

Converged after 27 iterations.

Dipole moment: (-25.320419, 5.758640, 0.041894) |e|*Ang

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

Kinetic:       -318.098813
Potential:      +49.187320
External:        +0.000000
XC:             +93.892453
Entropy (-ST):   -3.515279
Local:           -4.437223
--------------------------
Free energy:   -182.971543
Extrapolated:  -181.213904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50732    1.43764
  0   470     -0.47957    1.31900
  0   471     -0.47583    1.30211
  0   472     -0.45740    1.21623

  1   469     -0.45630    1.21096
  1   470     -0.45331    1.19665
  1   471     -0.43241    1.09448
  1   472     -0.42238    1.04457


Fermi level: -0.41346

No gap

Forces in eV/Ang:
  0 Pd   -0.04912   -0.04542    0.01658
  1 Au    0.03386    0.02031   -0.16947
  2 Pd   -0.00314   -0.00748    0.02280
  3 Au   -0.02522    0.03606   -0.13322
  4 Pd   -0.03234   -0.00658   -0.06124
  5 Pd   -0.04023    0.15488   -0.15283
  6 Au    0.05540   -0.06740   -0.23136
  7 Pd    0.02987    0.09271   -0.05329
  8 Pd   -0.01236    0.01444    0.00259
  9 Pd    0.12739    0.00574    0.19422
 10 Pd    0.05128    0.11424    0.01721
 11 Pd    0.03781   -0.03516    0.13923
 12 Au   -0.01221    0.00575    0.06352
 13 Au   -0.04216    0.00463    0.02936
 14 Pd   -0.09150   -0.01162   -0.09355
 15 Pd    0.01765    0.00664    0.01595
 16 Pd    0.03285   -0.02694   -0.09058
 17 Pd    0.05626    0.02022    0.02545
 18 Pd    0.01512   -0.05702   -0.03814
 19 Pd    0.00223   -0.04347   -0.01978
 20 Pd    0.03367   -0.01785   -0.03070
 21 Pd   -0.03705   -0.05320   -0.00911
 22 Pd    0.02779    0.01719    0.06019
 23 Pd   -0.05108   -0.09225    0.12045
 24 Au    0.10280   -0.01499    0.02127
 25 Pd    0.06192   -0.02120    0.04993
 26 Au   -0.12932   -0.13030    0.14734
 27 Pd   -0.03547    0.04581    0.03814
 28 Au   -0.02521    0.01430    0.17497
 29 Pd    0.00296    0.04294    0.02749
 30 Pd   -0.03209    0.04115   -0.03641
 31 Pd    0.06254   -0.04497    0.02420
 32 Pd    0.06286    0.00607    0.04208
 33 Pd   -0.00466    0.07909   -0.04794
 34 Pd   -0.06311    0.03041   -0.00018
 35 Pd    0.03680   -0.03056   -0.08929
 36 Pd    0.01361   -0.01952   -0.03926
 37 Pd   -0.02931    0.08248   -0.03502
 38 Pd   -0.01291    0.02881   -0.02194
 39 Pd   -0.06272    0.03827    0.06701
 40 Pd   -0.09772    0.03548    0.06117
 41 Pd    0.03072    0.01287    0.00800
 42 Pd   -0.03548   -0.03453    0.02745
 43 Pd   -0.01355   -0.10936    0.02922
 44 Pd   -0.00240   -0.00285   -0.00947
 45 Pd    0.01748   -0.03709   -0.01737
 46 Pd    0.01629   -0.03630   -0.07000
 47 Pd   -0.02660   -0.01298    0.04757
 48 Pd    0.01319   -0.01123   -0.03881
 49 Pd   -0.03589    0.00737   -0.02686
 50 Pd   -0.05501   -0.02744   -0.11637
 51 Au    0.06192   -0.00465    0.09661
 52 Pd    0.01287   -0.00950   -0.03199
 53 Pd   -0.01905   -0.03751   -0.08098
 54 Au   -0.08781    0.00408   -0.05192
 55 Pd   -0.09757   -0.01320    0.04621
 56 Pd    0.15646    0.02856    0.02484
 57 Au    0.09794    0.09076   -0.12869
 58 Au   -0.12256   -0.04425   -0.03465
 59 Pd    0.04967    0.06123    0.08936
 60 Pd    0.05504   -0.03093   -0.04002
 61 Au    0.00135    0.01656    0.21790
 62 Pd    0.00440   -0.01929    0.02538

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691391   -0.016245   10.012708    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.085623    2.452641    9.909880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539894   -0.031250   10.008713    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.993504    2.453633    9.914759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.408022    3.283409   12.338378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971281    0.813787   12.308592    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544089    3.288047   12.338403    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111206    0.809546   12.318384    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539514    1.668115   14.643491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.001969    4.094101   14.686069    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381337    1.668978   14.613403    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771772    4.104784   14.639525    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.197326    4.912090   16.987676    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.764471    2.472975   16.981779    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.928779    2.455433   16.914447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541807    4.952414    9.990520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969715    7.361345    9.988102    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.395050    4.932008   10.008852    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794295    7.367046   10.006512    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205453    8.193899   12.284363    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777226    5.729544   12.320822    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.395881    8.176258   12.279412    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991914    5.731138   12.318089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391831    6.490271   14.662493    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.802972    9.008231   14.635792    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191208    6.522547   14.619164    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.646432    9.019733   14.625784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366623    0.011905   16.966486    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.643678    7.374493   17.040905    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532551    0.028875   16.973969    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.770152    7.382333   16.943231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.388145   -0.016985   10.012059    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819028    2.459029   10.015273    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865689    0.021846    9.995197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262194    2.458335   10.007074    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.682944    3.262815   12.332928    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290647    0.845523   12.301845    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203525    3.265907   12.313325    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786592    0.840968   12.321562    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209463    1.669237   14.593288    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.636697    4.080072   14.627188    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705477    1.673064   14.626359    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.106421    4.080859   14.649263    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529463    4.891714   16.937296    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121658    2.460726   16.934915    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.725996    4.896730   16.943952    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.313782    2.454762   16.939001    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202333    4.905343   10.003904    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637626    7.382287    9.994462    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.697365    4.924069    9.988955    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.109621    7.361585    9.984585    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.532085    8.197752   12.280791    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112507    5.731434   12.303259    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046074    8.199361   12.293110    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.627027    5.731846   12.310873    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055376    6.530824   14.630307    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455933    9.027845   14.624764    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.544763    6.517899   14.648501    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.965318    9.024553   14.629705    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724988    0.015013   16.980190    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.974250    7.358046   16.948754    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.865359   -0.012262   17.047211    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124203    7.358789   16.961401    ( 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 15:03:33  -182.287851  -2.37
iter:   2 15:06:16  -181.922783  -2.56  -2.32
iter:   3 15:08:58  -182.633478  -2.96  -2.44
iter:   4 15:11:43  -181.295331  -3.48  -2.24
iter:   5 15:14:24  -181.278741  -4.25  -2.99
iter:   6 15:17:12  -181.270883c -4.37  -3.08
iter:   7 15:20:21  -181.266106c -4.72  -3.19
iter:   8 15:23:04  -181.264439c -4.69  -3.33
iter:   9 15:25:43  -181.264525c -5.34  -3.47
iter:  10 15:28:24  -181.266356c -5.54  -3.51
iter:  11 15:31:05  -181.263409c -5.52  -3.45
iter:  12 15:33:48  -181.263451c -5.73  -3.66
iter:  13 15:36:30  -181.263284c -5.82  -3.81
iter:  14 15:39:16  -181.263183c -6.42  -3.92
iter:  15 15:42:01  -181.263078c -6.45  -4.00c
iter:  16 15:44:47  -181.263926c -6.29  -4.05c
iter:  17 15:47:30  -181.262853c -6.30  -3.80
iter:  18 15:50:17  -181.262881c -6.76  -4.28c
iter:  19 15:53:02  -181.262870c -7.22  -4.37c
iter:  20 15:55:41  -181.262866c -7.23  -4.45c
iter:  21 15:58:28  -181.262866c -7.47c -4.54c

Converged after 21 iterations.

Dipole moment: (-25.167369, 5.306911, 0.039663) |e|*Ang

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

Kinetic:       -321.889793
Potential:      +52.260842
External:        +0.000000
XC:             +94.625977
Entropy (-ST):   -3.514232
Local:           -4.502776
--------------------------
Free energy:   -183.019982
Extrapolated:  -181.262866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51128    1.43675
  0   470     -0.48427    1.32135
  0   471     -0.47884    1.29679
  0   472     -0.46111    1.21397

  1   469     -0.45798    1.19898
  1   470     -0.45703    1.19444
  1   471     -0.43608    1.09195
  1   472     -0.42517    1.03763


Fermi level: -0.41764

No gap

Forces in eV/Ang:
  0 Pd   -0.01483   -0.00490   -0.01472
  1 Au    0.02381    0.00625   -0.11441
  2 Pd   -0.00899    0.03629   -0.01695
  3 Au   -0.01174    0.02621   -0.11048
  4 Pd   -0.07193    0.02151   -0.06017
  5 Pd   -0.02119    0.05159   -0.02392
  6 Au    0.03773    0.01215   -0.10214
  7 Pd    0.02443    0.04816   -0.04479
  8 Pd    0.02056   -0.02293   -0.09571
  9 Pd   -0.01423    0.01886    0.03176
 10 Pd   -0.01416   -0.07026    0.00313
 11 Pd    0.07992   -0.00764    0.09155
 12 Au    0.01295    0.01925    0.06324
 13 Au   -0.00255   -0.01855    0.05008
 14 Pd   -0.02696   -0.03043    0.01945
 15 Pd    0.01873   -0.02461   -0.00234
 16 Pd   -0.02405   -0.00069   -0.05897
 17 Pd    0.00573   -0.02457   -0.00540
 18 Pd    0.02812   -0.02828   -0.06726
 19 Pd    0.00732    0.00152    0.04798
 20 Pd    0.02126   -0.00215    0.04712
 21 Pd   -0.00902   -0.01558    0.08398
 22 Pd   -0.01705   -0.02442    0.03942
 23 Pd    0.01690    0.03384    0.06303
 24 Au   -0.07010   -0.00467   -0.02824
 25 Pd    0.04342    0.00336    0.08076
 26 Au    0.03884   -0.01437    0.02645
 27 Pd   -0.00950    0.01508    0.00415
 28 Au   -0.02745   -0.00411    0.11363
 29 Pd    0.00535   -0.00903    0.04079
 30 Pd    0.02257    0.02678   -0.00188
 31 Pd    0.03531    0.00711   -0.02600
 32 Pd   -0.01751    0.00398   -0.01935
 33 Pd   -0.00590   -0.00683   -0.02938
 34 Pd    0.01460    0.03154   -0.03793
 35 Pd    0.04866    0.02348   -0.08801
 36 Pd   -0.01149   -0.02845    0.02366
 37 Pd    0.00527    0.05475    0.03706
 38 Pd    0.00696   -0.02913    0.00536
 39 Pd   -0.00531   -0.03100    0.09089
 40 Pd   -0.06919    0.03738    0.01210
 41 Pd   -0.01858   -0.09693   -0.01557
 42 Pd    0.04977    0.03742   -0.09514
 43 Pd   -0.00915   -0.00990    0.02105
 44 Pd   -0.01889   -0.01884    0.05450
 45 Pd   -0.03722    0.00738    0.02136
 46 Pd   -0.04707   -0.02992   -0.02780
 47 Pd    0.00242    0.00688   -0.02416
 48 Pd   -0.00917   -0.02551   -0.07201
 49 Pd   -0.02240   -0.01982   -0.02956
 50 Pd    0.01812    0.00093   -0.06888
 51 Au   -0.00183   -0.00277   -0.05320
 52 Pd    0.00443   -0.01524    0.00670
 53 Pd   -0.00632   -0.00732    0.05031
 54 Au    0.00517   -0.01232   -0.00303
 55 Pd   -0.03058    0.03587    0.03290
 56 Pd    0.01842    0.01670    0.06153
 57 Au   -0.03554   -0.00780   -0.03242
 58 Au    0.03988    0.04617    0.06540
 59 Pd   -0.01001    0.01360    0.01059
 60 Pd    0.00332    0.00332   -0.02278
 61 Au    0.01559    0.00610    0.10863
 62 Pd    0.02247   -0.00836   -0.02458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686905   -0.019833   10.012547    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.086657    2.453703    9.881891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538670   -0.029705   10.008136    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994232    2.457816    9.888929    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400610    3.286479   12.330647    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968369    0.825066   12.299655    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551076    3.288272   12.319611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114421    0.817899   12.311097    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541636    1.668357   14.632473    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.008345    4.096522   14.701269    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381670    1.666790   14.612608    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780927    4.103429   14.656244    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196994    4.914461   17.001009    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.759942    2.472180   16.991783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.919672    2.451061   16.910525    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544929    4.952862    9.989943    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.968807    7.359394    9.976590    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399241    4.931139   10.009822    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.798170    7.361117    9.997369    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205621    8.192836   12.286843    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779383    5.728286   12.326012    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.395111    8.171179   12.286324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993653    5.728434   12.325185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393468    6.485856   14.677015    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.798324    9.006949   14.633175    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196683    6.519577   14.629699    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.647988    9.014302   14.633439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363285    0.016399   16.969709    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640264    7.374676   17.069010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532686    0.031743   16.982065    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.769605    7.387983   16.941114    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.395645   -0.019121   10.010692    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.820995    2.459880   10.015629    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864874    0.025608    9.989464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.259996    2.463402   10.002945    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688593    3.263508   12.320280    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290300    0.843609   12.302149    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202190    3.274644   12.316453    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786189    0.840223   12.321896    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206182    1.669383   14.603409    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624975    4.084596   14.630225    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704484    1.664433   14.624047    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110151    4.083064   14.639672    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526950    4.884721   16.939771    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119269    2.458567   16.940041    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.724018    4.894807   16.945455    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.311104    2.449552   16.932126    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200630    4.904937   10.002852    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637281    7.379604    9.983647    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692907    4.922659    9.983374    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.109006    7.359841    9.970644    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.533297    8.197816   12.274286    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112754    5.728990   12.301815    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044080    8.197874   12.294554    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.624094    5.730267   12.308196    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048478    6.532917   14.635707    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462253    9.032440   14.632527    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.544102    6.516955   14.641345    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.966705    9.030054   14.636351    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.727423    0.020121   16.987169    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977920    7.356172   16.944385    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867409   -0.012007   17.076710    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127441    7.355918   16.960150    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:02:27  -181.844061  -2.56
iter:   2 16:05:09  -181.875880  -2.82  -2.42
iter:   3 16:07:54  -182.067515c -3.14  -2.48
iter:   4 16:10:36  -181.309022  -3.73  -2.35
iter:   5 16:13:17  -181.300501  -4.54  -3.08
iter:   6 16:16:00  -181.295557c -4.72  -3.18
iter:   7 16:18:43  -181.292280c -4.83  -3.30
iter:   8 16:21:28  -181.291930c -5.21  -3.47
iter:   9 16:24:10  -181.291588c -5.72  -3.53
iter:  10 16:26:51  -181.291630c -5.46  -3.61
iter:  11 16:29:35  -181.291931c -5.70  -3.72
iter:  12 16:32:16  -181.291201c -6.05  -3.65
iter:  13 16:35:06  -181.290799c -6.44  -3.96
iter:  14 16:37:46  -181.290665c -6.51  -4.00c
iter:  15 16:40:28  -181.290578c -6.61  -4.12c
iter:  16 16:43:08  -181.290500c -6.80  -4.23c
iter:  17 16:45:47  -181.290466c -6.88  -4.33c
iter:  18 16:48:29  -181.290513c -7.03  -4.24c
iter:  19 16:51:08  -181.290464c -7.43c -4.33c

Converged after 19 iterations.

Dipole moment: (-24.394472, 4.961630, 0.039995) |e|*Ang

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

Kinetic:       -327.757218
Potential:      +57.158578
External:        +0.000000
XC:             +95.565214
Entropy (-ST):   -3.507037
Local:           -4.503519
--------------------------
Free energy:   -183.043982
Extrapolated:  -181.290464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51500    1.43645
  0   470     -0.48789    1.32055
  0   471     -0.48178    1.29288
  0   472     -0.46516    1.21522

  1   469     -0.46026    1.19171
  1   470     -0.45831    1.18233
  1   471     -0.43961    1.09062
  1   472     -0.42806    1.03311


Fermi level: -0.42144

No gap

Forces in eV/Ang:
  0 Pd    0.00849    0.00277    0.00171
  1 Au    0.00431   -0.00848   -0.06416
  2 Pd    0.00283    0.02211   -0.01704
  3 Au    0.00465   -0.01324   -0.07913
  4 Pd   -0.00563    0.00411    0.01354
  5 Pd    0.02560   -0.03705   -0.00183
  6 Au   -0.00431    0.02669   -0.02537
  7 Pd   -0.00943    0.00386   -0.05198
  8 Pd   -0.00311   -0.01935   -0.06805
  9 Pd   -0.02643   -0.00796   -0.05392
 10 Pd   -0.01411   -0.05002   -0.01545
 11 Pd   -0.00342   -0.01932    0.02004
 12 Au    0.01670    0.00182    0.06895
 13 Au    0.00124   -0.01930    0.03921
 14 Pd    0.00388   -0.03239    0.04237
 15 Pd    0.00461   -0.00693   -0.02793
 16 Pd   -0.00561    0.00158   -0.00753
 17 Pd   -0.01760   -0.00862   -0.00580
 18 Pd    0.00184    0.01365   -0.00780
 19 Pd    0.01212    0.01563    0.02320
 20 Pd   -0.00485    0.01542    0.06217
 21 Pd    0.00275   -0.00923    0.01622
 22 Pd   -0.00318    0.01062    0.00238
 23 Pd    0.02418    0.03392    0.00567
 24 Au    0.00434    0.01486   -0.01737
 25 Pd    0.02238    0.04469    0.06146
 26 Au    0.01704    0.02537   -0.00608
 27 Pd    0.01489   -0.02434    0.00811
 28 Au    0.01010    0.00913    0.05343
 29 Pd   -0.00829   -0.03028   -0.00567
 30 Pd    0.03711    0.02414    0.03362
 31 Pd   -0.00958    0.01845   -0.01594
 32 Pd   -0.02903   -0.00241   -0.01658
 33 Pd    0.00625   -0.01845   -0.01793
 34 Pd    0.02909   -0.00071   -0.02061
 35 Pd    0.02022    0.00681   -0.02526
 36 Pd   -0.02420    0.00997    0.01978
 37 Pd    0.00193   -0.03441    0.04626
 38 Pd    0.01240   -0.00891    0.02125
 39 Pd    0.00229   -0.04571    0.04212
 40 Pd    0.05219   -0.01350   -0.01754
 41 Pd    0.00148    0.02050   -0.03431
 42 Pd    0.00107   -0.01385   -0.06807
 43 Pd   -0.02434    0.03229   -0.00158
 44 Pd   -0.02883   -0.00090   -0.00573
 45 Pd   -0.03033    0.00675   -0.00543
 46 Pd   -0.04348    0.00262   -0.00450
 47 Pd    0.00632    0.00691   -0.03877
 48 Pd   -0.00213    0.00051   -0.02316
 49 Pd    0.01074   -0.00715   -0.02552
 50 Pd    0.01667   -0.00285   -0.01413
 51 Au   -0.01776   -0.00976   -0.03912
 52 Pd   -0.02093    0.02199   -0.01806
 53 Pd    0.00323    0.00474    0.03534
 54 Au    0.05087    0.02060    0.00967
 55 Pd    0.01032    0.02020    0.03060
 56 Pd    0.00737   -0.01019    0.04669
 57 Au   -0.04475    0.01977    0.01451
 58 Au   -0.02366    0.00471    0.05782
 59 Pd   -0.02095   -0.01376    0.00501
 60 Pd   -0.03023    0.01390   -0.00010
 61 Au   -0.00104   -0.01943    0.03963
 62 Pd    0.00739    0.00368   -0.03155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685593   -0.021671   10.013280    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087551    2.453192    9.860419    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538636   -0.027030   10.006307    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995194    2.457891    9.866881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397657    3.287901   12.329422    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970381    0.826299   12.293722    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553663    3.290777   12.306729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114495    0.822443   12.301089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541585    1.666673   14.620499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.009923    4.096243   14.703189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380963    1.662295   14.610299    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783397    4.099951   14.666520    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.198565    4.915446   17.015900    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.757418    2.469757   17.000995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.915258    2.445242   16.912560    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546816    4.952876    9.986208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.968642    7.358326    9.970310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.399519    4.930449   10.009984    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.799788    7.360028    9.993085    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207155    8.193808   12.289669    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.779674    5.729549   12.335234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.394866    8.167190   12.289611    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994869    5.729357   12.328731    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396414    6.486174   14.684798    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.799698    9.008225   14.630569    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202009    6.523705   14.641599    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.648407    9.013743   14.637557    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363423    0.015559   16.972741    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640318    7.376264   17.089201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531551    0.029897   16.984589    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.773289    7.393796   16.944135    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397935   -0.018463   10.008870    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819340    2.459951   10.014623    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865398    0.026169    9.984418    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.261618    2.465370    9.999147    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693270    3.263771   12.311846    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287379    0.844479   12.303829    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.201289    3.273995   12.322751    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787299    0.839780   12.324472    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204226    1.664653   14.612489    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626700    4.084512   14.629842    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705053    1.665559   14.618850    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110408    4.080918   14.628692    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522545    4.884461   16.940603    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114717    2.457834   16.940285    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.720187    4.894105   16.944708    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305420    2.447652   16.927986    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200238    4.905316    9.998396    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637227    7.378866    9.976613    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692269    4.921617    9.977660    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.109767    7.358238    9.962224    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.532354    8.196565   12.268461    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110141    5.730983   12.298134    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043452    8.197493   12.297660    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.628182    5.732596   12.307594    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046022    6.535546   14.642162    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467822    9.033275   14.641281    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539966    6.520452   14.638980    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.961690    9.031650   14.645193    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.726714    0.021220   16.992111    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.976309    7.356626   16.942308    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867895   -0.014412   17.096418    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129494    7.354968   16.956289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:55:04  -181.703374  -2.86
iter:   2 16:57:49  -183.465006  -2.79  -2.51
iter:   3 17:00:29  -181.503893  -3.08  -2.18
iter:   4 17:03:11  -181.316991  -3.95  -2.71
iter:   5 17:05:50  -181.311708c -4.58  -3.19
iter:   6 17:08:31  -181.307325c -5.03  -3.30
iter:   7 17:11:12  -181.305544c -4.97  -3.41
iter:   8 17:13:50  -181.304803c -5.42  -3.57
iter:   9 17:16:28  -181.304525c -5.99  -3.67
iter:  10 17:19:10  -181.304413c -5.97  -3.75
iter:  11 17:21:49  -181.304237c -5.76  -3.84
iter:  12 17:24:29  -181.304265c -6.44  -4.07c
iter:  13 17:27:08  -181.304073c -6.64  -4.06c
iter:  14 17:29:51  -181.303986c -6.68  -4.11c
iter:  15 17:32:35  -181.303808c -6.66  -4.27c
iter:  16 17:35:21  -181.303761c -7.01  -4.48c
iter:  17 17:38:07  -181.303764c -7.49c -4.55c

Converged after 17 iterations.

Dipole moment: (-24.406295, 5.215611, 0.040193) |e|*Ang

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

Kinetic:       -330.860295
Potential:      +59.641560
External:        +0.000000
XC:             +96.166800
Entropy (-ST):   -3.500810
Local:           -4.501424
--------------------------
Free energy:   -183.054169
Extrapolated:  -181.303764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51797    1.43540
  0   470     -0.49087    1.31946
  0   471     -0.48449    1.29054
  0   472     -0.46840    1.21526

  1   469     -0.46357    1.19212
  1   470     -0.46021    1.17591
  1   471     -0.44281    1.09050
  1   472     -0.43097    1.03152


Fermi level: -0.42466

No gap

Forces in eV/Ang:
  0 Pd    0.01138    0.00794   -0.00242
  1 Au    0.00462   -0.00306   -0.03237
  2 Pd    0.00930    0.00089   -0.02623
  3 Au   -0.00049   -0.01315   -0.02991
  4 Pd    0.01812   -0.00743    0.01907
  5 Pd    0.01880   -0.03971    0.00639
  6 Au   -0.00297    0.01297   -0.01530
  7 Pd   -0.01440   -0.02678   -0.01857
  8 Pd    0.00280   -0.00042   -0.00866
  9 Pd   -0.04732   -0.00618   -0.06111
 10 Pd   -0.01436   -0.01779    0.01360
 11 Pd   -0.00902    0.00588   -0.00209
 12 Au    0.00788   -0.00365    0.03137
 13 Au   -0.00367   -0.01700    0.02103
 14 Pd    0.00515   -0.02016    0.00878
 15 Pd   -0.00213   -0.00754   -0.03201
 16 Pd    0.00420    0.00377    0.02118
 17 Pd   -0.01510    0.00059    0.01094
 18 Pd   -0.00533    0.01837    0.03472
 19 Pd    0.00675    0.01069   -0.00895
 20 Pd    0.02595   -0.00001    0.02646
 21 Pd   -0.00357    0.02596   -0.00058
 22 Pd   -0.01532    0.01481   -0.01614
 23 Pd    0.00980    0.03020   -0.01492
 24 Au   -0.03535    0.02820   -0.00305
 25 Pd    0.00414    0.00056    0.02328
 26 Au    0.03188    0.03355   -0.00631
 27 Pd    0.01444   -0.03054    0.01264
 28 Au    0.02236    0.01069    0.01875
 29 Pd   -0.01088   -0.01431   -0.02740
 30 Pd    0.02572    0.01312    0.04053
 31 Pd   -0.01655    0.00646   -0.01041
 32 Pd   -0.01211    0.00141    0.00314
 33 Pd    0.00576   -0.01916    0.00223
 34 Pd    0.01411   -0.01330    0.00086
 35 Pd   -0.01143    0.00472   -0.01812
 36 Pd   -0.01322   -0.00450    0.01597
 37 Pd    0.00942   -0.01982    0.00726
 38 Pd    0.01253   -0.01312    0.00879
 39 Pd    0.00802   -0.01874    0.01290
 40 Pd    0.03559   -0.00687   -0.01925
 41 Pd   -0.00312    0.00121   -0.01540
 42 Pd    0.01299    0.00897   -0.00662
 43 Pd   -0.02103    0.02374   -0.03521
 44 Pd   -0.00734    0.00070   -0.04826
 45 Pd   -0.01132    0.00465   -0.01193
 46 Pd   -0.02444    0.00365    0.01646
 47 Pd    0.00683    0.00579    0.01164
 48 Pd    0.00021    0.00961    0.01420
 49 Pd    0.01841    0.00031   -0.02111
 50 Pd    0.00548    0.00704    0.01367
 51 Au   -0.00905    0.00604   -0.01815
 52 Pd    0.00292    0.02261   -0.01659
 53 Pd    0.01798    0.02146    0.01453
 54 Au    0.00016    0.00191    0.01244
 55 Pd    0.02158    0.00741    0.00442
 56 Pd   -0.03940   -0.01382    0.00236
 57 Au   -0.01220   -0.02669    0.01075
 58 Au    0.02924    0.00384    0.01157
 59 Pd   -0.02127   -0.01887   -0.02231
 60 Pd   -0.02044    0.00645    0.02474
 61 Au   -0.00658   -0.00941    0.01891
 62 Pd   -0.01538    0.00769    0.00949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686237   -0.021506   10.013189    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.089060    2.452899    9.848820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539741   -0.025834   10.002537    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994873    2.456698    9.855728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398302    3.287339   12.330543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972809    0.823264   12.291393    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554644    3.292492   12.298412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113129    0.821468   12.295165    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541885    1.665946   14.615517    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.005170    4.095510   14.697486    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379325    1.659282   14.611666    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783789    4.099261   14.670792    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200092    4.915413   17.024724    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.756073    2.466756   17.006542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.913928    2.440796   16.913767    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547307    4.951608    9.981280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969251    7.358328    9.970219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398083    4.930284   10.011558    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.799837    7.361456    9.995591    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208575    8.195034   12.289606    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783564    5.729783   12.341131    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.393833    8.168886   12.291000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993221    5.731590   12.328401    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.397998    6.489855   14.686272    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796265    9.012026   14.629500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.204984    6.525040   14.648867    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.651424    9.016518   14.639451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365018    0.011828   16.975460    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.642758    7.378176   17.098750    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529947    0.027681   16.982072    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.777607    7.397541   16.949861    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397118   -0.017705   10.007056    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.817655    2.460206   10.014920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866209    0.024434    9.982725    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263522    2.464643    9.997956    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.693845    3.264356   12.305851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284881    0.843684   12.306183    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202058    3.272318   12.325350    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789189    0.837982   12.326120    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204123    1.660898   14.618011    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630554    4.084191   14.627942    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705014    1.665551   14.615459    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112091    4.081356   14.624441    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518525    4.886542   16.936838    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112366    2.457590   16.934482    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717479    4.894318   16.942950    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.300416    2.447147   16.928215    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.200853    4.906139    9.998880    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637294    7.379595    9.975793    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.694044    4.921276    9.973061    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.110337    7.358496    9.960317    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.531549    8.196859   12.265434    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109944    5.734304   12.294800    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045396    8.199664   12.300031    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.628674    5.733529   12.308557    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047019    6.537429   14.645167    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466070    9.031952   14.644648    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.537937    6.519168   14.638254    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.962896    9.032251   14.649185    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724056    0.019641   16.991351    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.973642    7.357415   16.944400    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867267   -0.016039   17.106166    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.128244    7.355562   16.956418    ( 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 17:42:05  -181.432814  -3.25
iter:   2 17:44:50  -181.503900  -3.42  -2.79
iter:   3 17:47:35  -181.491973c -3.73  -2.72
iter:   4 17:50:23  -181.315179c -4.30  -2.66
iter:   5 17:53:08  -181.312258c -5.26  -3.37
iter:   6 17:55:55  -181.311008c -5.43  -3.54
iter:   7 17:58:44  -181.310526c -5.53  -3.67
iter:   8 18:01:31  -181.310367c -5.90  -3.81
iter:   9 18:04:17  -181.310243c -6.38  -3.91
iter:  10 18:07:03  -181.310846c -6.27  -3.93
iter:  11 18:09:49  -181.310282c -6.35  -3.84
iter:  12 18:12:33  -181.310169c -6.69  -4.10c
iter:  13 18:15:15  -181.310189c -6.90  -4.21c
iter:  14 18:17:58  -181.310189c -7.28  -4.27c
iter:  15 18:20:41  -181.310115c -7.24  -4.33c
iter:  16 18:23:25  -181.310245c -7.10  -4.35c
iter:  17 18:26:12  -181.310101c -7.27  -4.24c
iter:  18 18:28:58  -181.310070c -7.52c -4.55c

Converged after 18 iterations.

Dipole moment: (-24.354905, 5.704615, 0.038955) |e|*Ang

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

Kinetic:       -332.633021
Potential:      +61.162788
External:        +0.000000
XC:             +96.432307
Entropy (-ST):   -3.499011
Local:           -4.522638
--------------------------
Free energy:   -183.059576
Extrapolated:  -181.310070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51839    1.43532
  0   470     -0.49156    1.32059
  0   471     -0.48526    1.29206
  0   472     -0.46844    1.21340

  1   469     -0.46436    1.19381
  1   470     -0.46049    1.17515
  1   471     -0.44356    1.09204
  1   472     -0.43125    1.03075


Fermi level: -0.42510

No gap

Forces in eV/Ang:
  0 Pd    0.00647    0.01161   -0.00566
  1 Au   -0.00296   -0.00592   -0.00513
  2 Pd    0.00752   -0.00106   -0.02184
  3 Au    0.00928   -0.00837    0.00331
  4 Pd    0.01486   -0.01118    0.00924
  5 Pd    0.00423   -0.00539   -0.00976
  6 Au   -0.01005   -0.01792   -0.01072
  7 Pd    0.00111    0.00216   -0.02261
  8 Pd   -0.00172    0.01049   -0.02501
  9 Pd   -0.01513   -0.01295   -0.04361
 10 Pd    0.00510    0.01674    0.01811
 11 Pd   -0.00917    0.00295    0.02135
 12 Au   -0.00240   -0.00799   -0.00359
 13 Au   -0.00771    0.00259   -0.00110
 14 Pd   -0.00565   -0.00309   -0.00792
 15 Pd    0.00192   -0.00190   -0.03389
 16 Pd    0.01120    0.00072    0.01657
 17 Pd   -0.00008   -0.00032    0.02197
 18 Pd   -0.00415    0.00367    0.03772
 19 Pd    0.00689    0.01123    0.00813
 20 Pd    0.00439   -0.00222    0.01922
 21 Pd   -0.00221    0.01227   -0.00382
 22 Pd    0.00829    0.00985   -0.01671
 23 Pd    0.00584    0.00791   -0.00281
 24 Au    0.01703   -0.00232   -0.00311
 25 Pd    0.00297    0.00838    0.03229
 26 Au   -0.01615    0.00054   -0.00832
 27 Pd    0.00605   -0.01364    0.02479
 28 Au    0.00808   -0.00356   -0.00227
 29 Pd   -0.01149    0.00217   -0.01987
 30 Pd    0.01686    0.00386    0.02237
 31 Pd   -0.00546    0.00700   -0.00558
 32 Pd   -0.00292    0.00261    0.01599
 33 Pd    0.00248   -0.00247    0.00198
 34 Pd    0.00349   -0.01226    0.00869
 35 Pd    0.00421   -0.00142   -0.02329
 36 Pd   -0.00665    0.00275    0.00409
 37 Pd    0.00464   -0.01948    0.00340
 38 Pd    0.00692    0.00401    0.00492
 39 Pd   -0.00461   -0.00383    0.01349
 40 Pd    0.01096   -0.00795   -0.00062
 41 Pd   -0.00672    0.02384   -0.01979
 42 Pd   -0.00316   -0.00646   -0.02680
 43 Pd   -0.01061   -0.00311   -0.02346
 44 Pd   -0.00484   -0.00052   -0.04378
 45 Pd   -0.00891   -0.00595   -0.00891
 46 Pd   -0.01066    0.00269    0.01253
 47 Pd    0.00032    0.00202    0.02205
 48 Pd    0.00304    0.00270    0.02242
 49 Pd    0.00700    0.00324   -0.00986
 50 Pd   -0.00349    0.00750    0.00890
 51 Au    0.00345    0.00987    0.01661
 52 Pd   -0.00619    0.00623   -0.02189
 53 Pd    0.00675    0.00677   -0.00114
 54 Au    0.00923    0.00335    0.00727
 55 Pd    0.00082    0.00185   -0.00343
 56 Pd    0.00395   -0.00865    0.00197
 57 Au    0.01514    0.00710    0.00420
 58 Au   -0.01926   -0.01286   -0.00396
 59 Pd   -0.01429   -0.00029   -0.00505
 60 Pd   -0.01144   -0.00682    0.01640
 61 Au   -0.00361   -0.00421   -0.00020
 62 Pd   -0.00893    0.00013    0.02118

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.952    62.952   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    280.765   280.765   1.2% |
Hamiltonian:                                37.401     0.156   0.0% |
 Atomic:                                     3.051     1.549   0.0% |
  XC Correction:                             1.503     1.503   0.0% |
 Calculate atomic Hamiltonians:             24.249    24.249   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 9.805     9.805   0.0% |
LCAO initialization:                       261.822     0.373   0.0% |
 LCAO eigensolver:                          10.809     0.004   0.0% |
  Calculate projections:                     0.145     0.145   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.936     1.936   0.0% |
  Potential matrix:                          8.440     8.440   0.0% |
  Sum over cells:                            0.138     0.138   0.0% |
 LCAO to grid:                             248.494   248.494   1.1% |
 Set positions (LCAO WFS):                   2.145     0.477   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.233     1.233   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                1.024     1.024   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               22343.923   222.418   1.0% |
 Davidson:                               19697.300  3668.807  15.9% |-----|
  Apply H:                                1647.221  1620.250   7.0% |--|
   HMM T:                                   26.971    26.971   0.1% |
  Subspace diag:                          3144.876     0.047   0.0% |
   calc_h_matrix:                         2244.128   594.345   2.6% ||
    Apply H:                              1649.783  1620.422   7.0% |--|
     HMM T:                                 29.361    29.361   0.1% |
   diagonalize:                             83.308    83.308   0.4% |
   rotate_psi:                             817.393   817.393   3.5% ||
  calc. matrices:                         6920.583  3679.492  15.9% |-----|
   Apply H:                               3241.091  3187.494  13.8% |-----|
    HMM T:                                  53.597    53.597   0.2% |
  diagonalize:                            2712.897  2712.897  11.7% |----|
  rotate_psi:                             1602.915  1602.915   6.9% |--|
 Density:                                 1584.247     0.010   0.0% |
  Atomic density matrices:                   3.532     3.532   0.0% |
  Mix:                                     614.948   614.948   2.7% ||
  Multipole moments:                         0.240     0.240   0.0% |
  Pseudo density:                          965.518   965.510   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              768.322     3.274   0.0% |
  Atomic:                                  132.258    96.485   0.4% |
   XC Correction:                           35.773    35.773   0.2% |
  Calculate atomic Hamiltonians:           459.060   459.060   2.0% ||
  Communicate:                               0.413     0.413   0.0% |
  Poisson:                                   1.740     1.740   0.0% |
  XC 3D grid:                              171.577   171.577   0.7% |
 Orthonormalize:                            71.636     0.003   0.0% |
  calc_s_matrix:                            15.271    15.271   0.1% |
  inverse-cholesky:                          1.726     1.726   0.0% |
  projections:                              35.880    35.880   0.2% |
  rotate_psi_s:                             18.756    18.756   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     129.383   129.383   0.6% |
-------------------------------------------------------------------
Total:                                             23117.340 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:29:43 2023
