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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 12:43:40 2023
Arch:   x86_64
Pid:    87316
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 ...

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

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

Reference energy: -13198383.377742

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: 251.93 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 Au    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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:51:00  -236.728967
iter:   2 12:53:34  -219.512386  -1.31  -1.20
iter:   3 12:56:01  -208.350404  -1.36  -1.27
iter:   4 12:58:34  -228.102958  -0.73  -1.34
iter:   5 13:01:07  -193.969291  -1.13  -1.42
iter:   6 13:03:57  -186.712134  -1.94  -1.77
iter:   7 13:06:29  -185.732920  -2.36  -1.81
iter:   8 13:09:22  -184.251130  -1.94  -1.88
iter:   9 13:12:17  -182.710079  -2.51  -1.96
iter:  10 13:14:58  -182.542282  -3.01  -2.10
iter:  11 13:17:29  -182.442275c -2.98  -2.16
iter:  12 13:20:00  -182.257087c -3.52  -2.25
iter:  13 13:22:40  -182.056441c -2.96  -2.34
iter:  14 13:25:14  -182.124546c -3.49  -2.56
iter:  15 13:27:47  -182.015772c -3.72  -2.60
iter:  16 13:30:25  -181.964588c -4.02  -2.72
iter:  17 13:32:59  -181.952544c -4.00  -2.88
iter:  18 13:35:51  -181.944382c -4.33  -3.00
iter:  19 13:38:24  -181.936461c -4.89  -3.10
iter:  20 13:41:03  -181.936792c -4.79  -3.24
iter:  21 13:43:43  -181.943269c -5.09  -3.29
iter:  22 13:46:23  -181.934671c -5.10  -3.19
iter:  23 13:48:59  -181.934970c -5.43  -3.47
iter:  24 13:51:46  -181.934598c -5.92  -3.52
iter:  25 13:54:28  -181.935000c -5.95  -3.58
iter:  26 13:57:10  -181.934719c -5.83  -3.64
iter:  27 13:59:49  -181.935419c -5.72  -3.77
iter:  28 14:02:27  -181.934606c -6.23  -3.71
iter:  29 14:05:04  -181.934551c -6.66  -3.92
iter:  30 14:07:43  -181.934488c -6.58  -3.99
iter:  31 14:10:14  -181.934472c -6.66  -4.05c
iter:  32 14:12:49  -181.934400c -6.80  -4.15c
iter:  33 14:15:23  -181.934375c -7.02  -4.27c
iter:  34 14:17:56  -181.934347c -7.11  -4.27c
iter:  35 14:20:32  -181.934272c -7.02  -4.31c
iter:  36 14:23:11  -181.934232c -7.36  -4.57c
iter:  37 14:25:49  -181.934221c -7.95c -4.55c

Converged after 37 iterations.

Dipole moment: (-29.946797, 1.039502, 0.049075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -313.024009
Potential:      +40.264677
External:        +0.000000
XC:             +97.265487
Entropy (-ST):   -3.603170
Local:           -4.638792
--------------------------
Free energy:   -183.735806
Extrapolated:  -181.934221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50483    1.39181
  0   473     -0.48650    1.31156
  0   474     -0.48009    1.28233
  0   475     -0.46700    1.22106

  1   472     -0.45227    1.14999
  1   473     -0.42996    1.03956
  1   474     -0.41951    0.98733
  1   475     -0.40943    0.93702


Fermi level: -0.42204

No gap

Forces in eV/Ang:
  0 Au   -0.09663   -0.15244   -0.44576
  1 Pd    0.05809    0.17801   -0.07972
  2 Au    0.19837   -0.01437   -0.45645
  3 Pd    0.08922    0.01872   -0.17134
  4 Au    0.21166    0.11987   -0.15895
  5 Pd    0.01310   -0.31163    0.06717
  6 Au   -0.26701    0.03243   -0.02884
  7 Pd   -0.03489   -0.01840    0.36602
  8 Pd   -0.32279   -0.10413   -0.05651
  9 Pd    0.01342    0.46003    0.34960
 10 Au    0.18290    0.04771   -0.16818
 11 Pd    0.07037    0.27972    0.29214
 12 Pd    0.11306   -0.11752   -0.21398
 13 Pd    0.31320    0.12762   -0.06300
 14 Au   -0.19337    0.33253    0.42230
 15 Pd   -0.01380    0.09129   -0.02507
 16 Pd   -0.06947   -0.13098    0.11228
 17 Pd   -0.11166    0.10820   -0.05763
 18 Pd   -0.04685   -0.12764    0.03815
 19 Pd    0.00100   -0.08075    0.23110
 20 Pd   -0.02775    0.21365    0.26569
 21 Pd    0.03517   -0.17059    0.03511
 22 Pd   -0.00048    0.29213    0.06282
 23 Pd   -0.02625   -0.32288    0.07415
 24 Pd    0.16526    0.09440   -0.25103
 25 Pd   -0.13931   -0.09743   -0.15843
 26 Pd   -0.25488   -0.08599   -0.26365
 27 Au    0.11360   -0.29275    0.64260
 28 Pd   -0.03574   -0.07937    0.06066
 29 Pd   -0.15671   -0.02895    0.00278
 30 Au   -0.00683   -0.10928    0.26367
 31 Pd    0.13204    0.00095    0.08704
 32 Pd   -0.14641   -0.16889   -0.06358
 33 Pd   -0.18594   -0.12338    0.08845
 34 Au    0.00459    0.00713   -0.45291
 35 Pd   -0.02044    0.04860    0.26218
 36 Pd   -0.12222    0.02099    0.24282
 37 Pd    0.07280   -0.06827    0.31083
 38 Pd    0.13011   -0.21418   -0.08789
 39 Pd    0.10434    0.18274   -0.02192
 40 Pd   -0.11267   -0.15557   -0.06504
 41 Pd    0.06306    0.15377   -0.04172
 42 Pd    0.01243   -0.09815    0.09389
 43 Pd   -0.09657    0.05589   -0.22215
 44 Pd   -0.11752    0.01133   -0.10200
 45 Pd   -0.01709   -0.07935    0.01480
 46 Pd   -0.02929    0.04033   -0.12942
 47 Au   -0.07365    0.18026   -0.46020
 48 Pd    0.14675   -0.00572    0.09428
 49 Pd    0.18158    0.14452    0.06799
 50 Pd   -0.02211   -0.00781    0.13486
 51 Pd   -0.06608   -0.05511   -0.11293
 52 Pd   -0.00115    0.11986   -0.08069
 53 Pd    0.03175    0.04756   -0.08033
 54 Pd    0.03056    0.04816    0.09336
 55 Au    0.00134   -0.02614   -0.02936
 56 Pd    0.10637   -0.08339   -0.22799
 57 Pd    0.15054   -0.16009   -0.00525
 58 Au   -0.02735   -0.01031   -0.00710
 59 Pd    0.01733    0.13591    0.02586
 60 Pd   -0.13935   -0.04511   -0.11557
 61 Pd    0.07476    0.02870    0.04885
 62 Pd    0.13108   -0.07554    0.04124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.692609   -0.015244    9.955424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126845    2.475173    9.992028    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559638   -0.001437    9.954355    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967487    2.459244    9.982866    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398496    3.288483   12.300938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959875    0.787961   12.323549    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.513100    3.279739   12.313948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117547    0.817284   12.353434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.507522    1.627835   14.628014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959907    4.141623   14.668625    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395620    1.643019   14.616847    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803130    4.123592   14.662879    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226165    4.902992   16.929099    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.827414    2.470134   16.944197    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.939228    2.490625   16.992728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538421    4.923873    9.997493    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951618    7.359018   10.011228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366163    4.925564    9.994237    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791409    7.359352   10.003815    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214958    8.183165   12.339943    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793319    5.755233   12.343402    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380847    8.174181   12.320344    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958517    5.763081   12.323115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374705    6.520704   14.641080    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.812619    9.019804   14.608562    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.200928    6.543249   14.617822    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.608134    9.001765   14.607300    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388689   -0.029275   17.014757    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630049    7.364180   16.956563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524129   -0.002895   16.950776    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.795411    7.361189   16.976865    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390533    0.000095   10.008704    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781453    2.440483    9.993642    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846149   -0.012338   10.008845    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283967    2.458085    9.954709    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700228    3.281356   12.343050    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271285    0.821223   12.341115    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222138    3.269669   12.347915    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.809105    0.797706   12.308043    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.225292    1.656522   14.631473    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622356    4.080063   14.627161    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708577    1.653625   14.629493    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122280    4.085805   14.643054    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530144    4.920333   16.928283    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109284    2.458505   16.940298    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700563    4.906809   16.951978    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280578    2.461405   16.937556    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207494    4.932770    9.953980    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648298    7.371544   10.009428    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.720429    4.929197   10.006799    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118825    7.371335   10.013486    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533193    8.185729   12.305539    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120921    5.745854   12.308764    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055562    8.195997   12.308800    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636678    5.738684   12.326168    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052521    6.550379   14.630729    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481789    9.002025   14.610866    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554854    6.536983   14.633140    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.955830    9.009333   14.632955    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704005    0.013591   16.953083    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944630    7.367605   16.938941    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872219    0.002870   16.955383    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134144    7.364562   16.954622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:29:50  -187.599049  -1.60
iter:   2 14:32:29  -192.725651  -1.81  -1.95
iter:   3 14:35:03  -184.923024  -2.14  -1.84
iter:   4 14:37:43  -182.814502  -2.85  -2.10
iter:   5 14:40:23  -182.394409  -3.27  -2.41
iter:   6 14:43:04  -182.282429  -3.57  -2.59
iter:   7 14:45:42  -182.243239c -3.58  -2.74
iter:   8 14:48:19  -182.217480c -3.74  -2.82
iter:   9 14:51:00  -182.215278c -4.28  -3.01
iter:  10 14:53:42  -182.210459c -4.83  -3.07
iter:  11 14:56:25  -182.205678c -4.85  -3.13
iter:  12 14:59:10  -182.203442c -4.78  -3.23
iter:  13 15:01:51  -182.203577c -5.18  -3.35
iter:  14 15:04:34  -182.203721c -5.44  -3.44
iter:  15 15:07:18  -182.202937c -5.43  -3.48
iter:  16 15:09:57  -182.204998c -5.52  -3.61
iter:  17 15:12:38  -182.202206c -5.70  -3.48
iter:  18 15:15:20  -182.201674c -6.10  -3.76
iter:  19 15:18:02  -182.201518c -6.21  -3.87
iter:  20 15:20:44  -182.201518c -6.34  -3.94
iter:  21 15:23:25  -182.201392c -6.29  -3.98
iter:  22 15:26:06  -182.201667c -6.48  -4.09c
iter:  23 15:28:45  -182.201472c -6.74  -3.99
iter:  24 15:31:24  -182.201465c -7.11  -4.17c
iter:  25 15:34:03  -182.201526c -7.21  -4.25c
iter:  26 15:36:42  -182.201592c -7.18  -4.30c
iter:  27 15:39:23  -182.201621c -7.37  -4.34c
iter:  28 15:42:00  -182.201704c -7.46c -4.41c

Converged after 28 iterations.

Dipole moment: (-29.023522, 2.399226, 0.049925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.069364
Potential:      +50.451914
External:        +0.000000
XC:             +98.846204
Entropy (-ST):   -3.599547
Local:           -4.630684
--------------------------
Free energy:   -184.001478
Extrapolated:  -182.201704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50863    1.38710
  0   473     -0.48893    1.30030
  0   474     -0.48349    1.27537
  0   475     -0.47112    1.21731

  1   472     -0.45466    1.13766
  1   473     -0.43591    1.04476
  1   474     -0.42657    0.99806
  1   475     -0.41549    0.94272


Fermi level: -0.42696

No gap

Forces in eV/Ang:
  0 Au    0.00066   -0.02102   -0.11739
  1 Pd   -0.00755   -0.00010    0.00509
  2 Au   -0.00114   -0.00413   -0.16217
  3 Pd    0.01853    0.01331   -0.02087
  4 Au   -0.05644    0.08003    0.02519
  5 Pd   -0.02618   -0.01073   -0.04868
  6 Au    0.14376    0.03170    0.02452
  7 Pd   -0.08385   -0.08803   -0.15456
  8 Pd    0.10096    0.07732    0.08911
  9 Pd    0.07675   -0.00519    0.09661
 10 Au   -0.08574    0.03318    0.18669
 11 Pd   -0.07335    0.07828    0.15072
 12 Pd    0.11703   -0.01310   -0.10018
 13 Pd    0.06919   -0.02376   -0.06442
 14 Au    0.02264   -0.00551    0.08769
 15 Pd    0.02970    0.04365   -0.00203
 16 Pd   -0.04966   -0.05004    0.04191
 17 Pd   -0.05265    0.05707   -0.00173
 18 Pd    0.00798   -0.00241    0.06768
 19 Pd   -0.01999   -0.01497   -0.10990
 20 Pd    0.04822    0.00300    0.01366
 21 Pd   -0.00297    0.04333   -0.01574
 22 Pd   -0.02205    0.00270    0.03795
 23 Pd    0.03228   -0.00343    0.18914
 24 Pd   -0.08562   -0.11170    0.03901
 25 Pd   -0.04175   -0.00763    0.06081
 26 Pd    0.04329    0.00253    0.08520
 27 Au   -0.01411    0.00270    0.18042
 28 Pd   -0.02997   -0.05954   -0.03307
 29 Pd   -0.00902    0.00463   -0.03941
 30 Au   -0.04334   -0.03963    0.06192
 31 Pd    0.04402   -0.00194    0.01596
 32 Pd    0.01385   -0.03701   -0.02775
 33 Pd   -0.02020   -0.05129    0.03615
 34 Au   -0.02054    0.03208   -0.13580
 35 Pd   -0.10389    0.01791   -0.00582
 36 Pd    0.03988   -0.00311   -0.06842
 37 Pd    0.04021    0.05364   -0.07566
 38 Pd    0.05309   -0.04329   -0.01223
 39 Pd    0.01366    0.01710    0.03733
 40 Pd    0.01799    0.02313   -0.00930
 41 Pd   -0.05176    0.01340    0.04226
 42 Pd   -0.01406    0.01802    0.02873
 43 Pd   -0.12435    0.06288   -0.04791
 44 Pd   -0.08893    0.00456   -0.01780
 45 Pd   -0.02337   -0.03288   -0.01317
 46 Pd    0.03477    0.00429   -0.05339
 47 Au   -0.02615   -0.01891   -0.12797
 48 Pd    0.05833    0.00895    0.09737
 49 Pd    0.03953    0.03656    0.08340
 50 Pd   -0.00905    0.00332    0.02633
 51 Pd    0.02583   -0.03384   -0.01398
 52 Pd    0.00460    0.05597    0.03715
 53 Pd    0.00545   -0.02790   -0.00495
 54 Pd   -0.03794   -0.03658   -0.04640
 55 Au    0.00684   -0.02683    0.04905
 56 Pd   -0.02886   -0.01935    0.00573
 57 Pd   -0.02213   -0.00347   -0.06653
 58 Au    0.08877   -0.03426    0.01534
 59 Pd    0.01253    0.03606   -0.05617
 60 Pd   -0.02966   -0.00933   -0.07917
 61 Pd    0.02878    0.02814   -0.01577
 62 Pd    0.05499   -0.05564   -0.02287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.691338   -0.019661    9.936388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126826    2.477636    9.991477    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.562270   -0.002089    9.930272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970753    2.460960    9.978201    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395264    3.298904   12.301484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957194    0.782457   12.319158    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.525115    3.283657   12.316230    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107890    0.807399   12.341613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.514080    1.634846   14.636977    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968489    4.147448   14.684052    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.388782    1.647312   14.634932    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796084    4.136042   14.683427    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240538    4.899925   16.915166    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.839335    2.469308   16.936274    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.939017    2.494643   17.008189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541478    4.929917    9.996923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945221    7.351724   10.017374    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358852    4.933310    9.993247    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791630    7.357314   10.011749    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212785    8.180406   12.331132    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798209    5.758531   12.348589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381011    8.176550   12.319110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.956099    5.767437   12.328140    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377871    6.515842   14.662801    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805550    9.008897   14.609341    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194425    6.541061   14.622272    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.609328    9.000847   14.612957    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388724   -0.033048   17.043424    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626274    7.356564   16.953789    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.520965   -0.002791   16.946504    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790575    7.355334   16.987302    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397183   -0.000104   10.011659    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.780933    2.434087    9.989723    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.841356   -0.019664   10.014030    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281783    2.461693    9.933559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688579    3.283990   12.346058    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273948    0.821175   12.337004    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.227549    3.274588   12.343958    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.816720    0.789995   12.305484    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.228236    1.660932   14.635252    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622758    4.080431   14.625240    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703791    1.657227   14.633537    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120915    4.086412   14.647502    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515199    4.927988   16.919955    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.097923    2.459161   16.936933    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697769    4.902110   16.950743    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283975    2.462435   16.929918    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.203609    4.933207    9.933586    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.656718    7.372444   10.021390    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.727277    4.935205   10.016867    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117529    7.371589   10.018241    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535100    8.181262   12.302441    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121408    5.753643   12.311706    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056599    8.193606   12.307142    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632953    5.735352   12.322390    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.053289    6.547081   14.635687    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480110    8.998749   14.608325    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.554525    6.534380   14.625789    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.965161    9.005443   14.634534    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705616    0.019423   16.947298    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.939450    7.365957   16.928675    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.876406    0.006347   16.954337    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.141982    7.357426   16.952693    ( 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 15:45:45  -183.220792  -2.38
iter:   2 15:48:22  -183.615599  -2.56  -2.35
iter:   3 15:50:58  -183.528342c -2.84  -2.29
iter:   4 15:53:34  -182.285554  -3.49  -2.24
iter:   5 15:56:12  -182.263057  -4.31  -2.98
iter:   6 15:58:49  -182.256796c -4.56  -3.12
iter:   7 16:01:26  -182.252342c -4.77  -3.20
iter:   8 16:04:03  -182.250438c -4.66  -3.33
iter:   9 16:06:40  -182.250243c -5.35  -3.49
iter:  10 16:09:21  -182.250543c -5.54  -3.52
iter:  11 16:12:03  -182.249608c -5.70  -3.55
iter:  12 16:14:44  -182.249081c -5.71  -3.66
iter:  13 16:17:21  -182.249126c -5.92  -3.82
iter:  14 16:19:57  -182.249054c -6.30  -3.87
iter:  15 16:22:32  -182.248942c -6.53  -3.97
iter:  16 16:25:07  -182.249114c -6.49  -4.05c
iter:  17 16:27:43  -182.248853c -6.53  -3.95
iter:  18 16:30:20  -182.248742c -6.75  -4.19c
iter:  19 16:32:57  -182.248728c -7.15  -4.30c
iter:  20 16:35:33  -182.248686c -7.09  -4.35c
iter:  21 16:38:06  -182.248675c -7.14  -4.47c
iter:  22 16:40:41  -182.248689c -7.57c -4.56c

Converged after 22 iterations.

Dipole moment: (-28.886770, 2.041806, 0.055018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.139188
Potential:      +51.214705
External:        +0.000000
XC:             +99.152790
Entropy (-ST):   -3.593921
Local:           -4.680036
--------------------------
Free energy:   -184.045649
Extrapolated:  -182.248689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51364    1.39417
  0   473     -0.49082    1.29373
  0   474     -0.48341    1.25954
  0   475     -0.47394    1.21484

  1   472     -0.45625    1.12907
  1   473     -0.43998    1.04840
  1   474     -0.42969    0.99700
  1   475     -0.41862    0.94171


Fermi level: -0.43029

No gap

Forces in eV/Ang:
  0 Au   -0.01576    0.00261   -0.08077
  1 Pd   -0.00672   -0.00999    0.03899
  2 Au   -0.00622    0.00805   -0.10148
  3 Pd    0.00340    0.00547   -0.00103
  4 Au    0.03008   -0.02378    0.06945
  5 Pd   -0.01857    0.04037   -0.01429
  6 Au    0.01281   -0.01776    0.03251
  7 Pd    0.00099   -0.00064   -0.11229
  8 Pd    0.04844    0.02794    0.00375
  9 Pd    0.03985   -0.05037    0.05833
 10 Au   -0.03056   -0.01628    0.05371
 11 Pd   -0.07154   -0.02603    0.02326
 12 Pd    0.08256    0.00231    0.00417
 13 Pd    0.01055   -0.04215    0.00843
 14 Au    0.00627   -0.01531    0.07760
 15 Pd    0.00439   -0.00730   -0.00174
 16 Pd   -0.00934    0.00677   -0.00505
 17 Pd   -0.00593    0.01601    0.00567
 18 Pd    0.00901    0.01289    0.02037
 19 Pd    0.00377    0.03439   -0.05969
 20 Pd    0.01084   -0.04100   -0.01386
 21 Pd   -0.02099    0.01915   -0.02249
 22 Pd    0.03545   -0.02090    0.06333
 23 Pd    0.00341    0.02593    0.08954
 24 Pd   -0.00449   -0.04087    0.01856
 25 Pd    0.02634    0.05062    0.02154
 26 Pd    0.04480    0.01600    0.06835
 27 Au   -0.00241    0.00287    0.08705
 28 Pd   -0.00831   -0.01355   -0.01331
 29 Pd    0.01196   -0.00295   -0.03013
 30 Au   -0.01971   -0.00580    0.07368
 31 Pd   -0.00582    0.00530   -0.02101
 32 Pd    0.01691    0.01353    0.00384
 33 Pd    0.04786   -0.01361   -0.01590
 34 Au   -0.00220    0.00279   -0.07135
 35 Pd    0.02215   -0.01491   -0.05612
 36 Pd    0.03311    0.00202   -0.09707
 37 Pd   -0.05258    0.02961   -0.09891
 38 Pd   -0.02463    0.07504    0.08559
 39 Pd   -0.04543   -0.03147   -0.05318
 40 Pd    0.00813    0.04950   -0.05098
 41 Pd    0.01980   -0.03276   -0.04978
 42 Pd    0.00766   -0.00415   -0.06454
 43 Pd   -0.07500    0.00464    0.01087
 44 Pd   -0.01054    0.00201    0.02090
 45 Pd   -0.01381   -0.00407    0.02525
 46 Pd    0.02407   -0.00758    0.01982
 47 Au   -0.01513   -0.02440   -0.06945
 48 Pd    0.01013    0.00088    0.02894
 49 Pd    0.00415   -0.00610    0.04245
 50 Pd   -0.00292   -0.00033   -0.03420
 51 Pd    0.04678    0.01056    0.04567
 52 Pd   -0.00226   -0.03181    0.05117
 53 Pd   -0.01847   -0.01750    0.06298
 54 Pd   -0.04004   -0.01338   -0.02128
 55 Au   -0.03092    0.00083    0.00059
 56 Pd   -0.02901    0.03526    0.05868
 57 Pd   -0.02268    0.03181   -0.06912
 58 Au   -0.01148    0.00017   -0.04045
 59 Pd    0.01168   -0.01367   -0.01596
 60 Pd   -0.01198    0.00590   -0.01371
 61 Pd   -0.00001   -0.00360   -0.02675
 62 Pd   -0.00653    0.01423   -0.01407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.688051   -0.022070    9.914767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126270    2.478405    9.996079    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.563751   -0.001344    9.903699    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.973113    2.462525    9.975074    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399412    3.300649   12.310194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953648    0.783759   12.315846    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530051    3.283026   12.321420    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.103878    0.803177   12.323780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521315    1.640854   14.640772    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977513    4.145854   14.700526    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.382989    1.647133   14.648557    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783884    4.139322   14.696818    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258390    4.898248   16.908712    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.847616    2.464020   16.933807    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.938558    2.496299   17.027775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543232    4.931956    9.996293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.940901    7.348852   10.019895    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354359    4.939336    9.993254    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.792654    7.357437   10.018002    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212424    8.183475   12.320858    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801502    5.755623   12.350492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378431    8.179046   12.315756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959962    5.768209   12.339245    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379458    6.515357   14.684347    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803116    8.999476   14.610598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194498    6.546474   14.626018    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614319    9.002114   14.622926    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.389131   -0.036052   17.071072    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623376    7.351111   16.951227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.520316   -0.003337   16.940664    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.785871    7.351467   17.003301    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.399930    0.000546   10.010540    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782103    2.432262    9.988250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.844770   -0.025289   10.014524    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.280624    2.463586    9.912322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686745    3.283332   12.341273    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278781    0.821565   12.323603    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.223019    3.280202   12.330801    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.817275    0.795761   12.315591    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223883    1.659583   14.629374    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623316    4.086361   14.617073    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704956    1.655189   14.628106    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121488    4.085467   14.641080    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.498252    4.932089   16.916643    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.091116    2.459775   16.937775    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694636    4.899139   16.953789    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.288461    2.462073   16.928701    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.199492    4.931195    9.912870    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.662460    7.372894   10.030809    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.731783    4.937732   10.027198    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116462    7.371598   10.016354    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541852    8.180539   12.306710    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121289    5.753220   12.319387    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054696    8.190544   12.314572    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626157    5.732474   12.318539    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.049379    6.545687   14.637596    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476137    9.001710   14.613868    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552248    6.536653   14.613314    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.967209    9.003819   14.629599    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707979    0.020790   16.942928    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.934818    7.365808   16.921891    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878581    0.007450   16.950563    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.145107    7.355991   16.950247    ( 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 16:44:27  -182.976262  -2.59
iter:   2 16:47:01  -189.142960  -2.34  -2.38
iter:   3 16:49:34  -182.504221  -2.78  -1.94
iter:   4 16:52:08  -182.294521  -3.57  -2.70
iter:   5 16:54:43  -182.284602c -4.27  -3.15
iter:   6 16:57:18  -182.281933c -4.80  -3.23
iter:   7 16:59:50  -182.280210c -5.17  -3.31
iter:   8 17:02:28  -182.278949c -4.97  -3.41
iter:   9 17:05:06  -182.278803c -5.35  -3.55
iter:  10 17:07:40  -182.277791c -5.73  -3.62
iter:  11 17:10:13  -182.277626c -5.82  -3.73
iter:  12 17:12:46  -182.277244c -5.93  -3.86
iter:  13 17:15:21  -182.277189c -6.17  -3.97
iter:  14 17:17:56  -182.277072c -6.66  -4.02c
iter:  15 17:20:30  -182.277072c -6.83  -4.11c
iter:  16 17:23:08  -182.276927c -6.97  -4.05c
iter:  17 17:25:43  -182.276857c -6.83  -4.19c
iter:  18 17:28:19  -182.276811c -7.09  -4.27c
iter:  19 17:30:54  -182.276835c -7.37  -4.33c
iter:  20 17:33:28  -182.276826c -7.09  -4.38c
iter:  21 17:36:04  -182.276859c -7.42c -4.42c

Converged after 21 iterations.

Dipole moment: (-27.737834, 2.415045, 0.055937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.730167
Potential:      +53.311462
External:        +0.000000
XC:             +99.616161
Entropy (-ST):   -3.582522
Local:           -4.683054
--------------------------
Free energy:   -184.068120
Extrapolated:  -182.276859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51738    1.39961
  0   473     -0.49281    1.29161
  0   474     -0.48227    1.24270
  0   475     -0.47570    1.21154

  1   472     -0.45736    1.12244
  1   473     -0.44288    1.05063
  1   474     -0.43164    0.99445
  1   475     -0.42057    0.93919


Fermi level: -0.43275

No gap

Forces in eV/Ang:
  0 Au    0.00707    0.00688   -0.04694
  1 Pd    0.00225   -0.01069    0.01874
  2 Au   -0.00309    0.01269   -0.03584
  3 Pd    0.00246    0.00963    0.03123
  4 Au   -0.00755   -0.04037    0.01931
  5 Pd   -0.00846    0.01917   -0.01003
  6 Au    0.00969   -0.01084   -0.00060
  7 Pd    0.05182    0.00461   -0.04290
  8 Pd   -0.01425   -0.02430   -0.01998
  9 Pd   -0.02518   -0.02967    0.05191
 10 Au   -0.02009   -0.04532    0.03290
 11 Pd    0.02075   -0.03681   -0.01230
 12 Pd    0.02033   -0.00450    0.03266
 13 Pd   -0.00082   -0.03481    0.04300
 14 Au   -0.01404   -0.01993    0.04708
 15 Pd   -0.00606   -0.02767    0.03216
 16 Pd    0.01072    0.01534   -0.01134
 17 Pd    0.01023   -0.01837    0.03513
 18 Pd    0.00598    0.01189   -0.00946
 19 Pd    0.00501    0.05930    0.00788
 20 Pd   -0.00886   -0.00827    0.00031
 21 Pd    0.01364   -0.00832   -0.01750
 22 Pd    0.05539   -0.04774    0.03119
 23 Pd    0.00755    0.02662    0.00232
 24 Pd    0.04318    0.02102   -0.02552
 25 Pd   -0.00234    0.04093   -0.01020
 26 Pd    0.00824    0.03407    0.01448
 27 Au   -0.00308    0.00614    0.03000
 28 Pd    0.00384    0.02681    0.02307
 29 Pd    0.01405   -0.00466   -0.01001
 30 Au    0.01434    0.00516    0.05509
 31 Pd   -0.00354    0.00609    0.01565
 32 Pd    0.00083    0.01253    0.01729
 33 Pd    0.01515    0.01439   -0.00261
 34 Au    0.00939   -0.00313   -0.02212
 35 Pd    0.02017   -0.03536   -0.05289
 36 Pd    0.00250    0.03117   -0.07404
 37 Pd   -0.01547   -0.00027   -0.05975
 38 Pd   -0.03972    0.03122    0.02987
 39 Pd    0.00543    0.01187   -0.06917
 40 Pd   -0.02823   -0.02193   -0.06029
 41 Pd    0.02737   -0.03215   -0.07588
 42 Pd   -0.00190   -0.01339   -0.03620
 43 Pd   -0.03085   -0.02144    0.01300
 44 Pd    0.03506   -0.00313    0.00428
 45 Pd    0.01560    0.01041    0.01222
 46 Pd    0.00374   -0.02421   -0.00950
 47 Au    0.00456    0.00051   -0.02218
 48 Pd   -0.01679   -0.00457   -0.01039
 49 Pd   -0.01689   -0.02064    0.00648
 50 Pd    0.00662    0.00455    0.00112
 51 Pd   -0.02885    0.03975    0.00837
 52 Pd    0.00352   -0.02987   -0.00259
 53 Pd    0.01391    0.02544    0.04456
 54 Pd   -0.03531    0.00453   -0.01452
 55 Au   -0.00676    0.00259   -0.00323
 56 Pd   -0.02455    0.02965    0.05969
 57 Pd   -0.01883    0.01315    0.00875
 58 Au   -0.03032    0.04264   -0.03385
 59 Pd    0.00006   -0.02948   -0.01352
 60 Pd   -0.02172    0.01057    0.02112
 61 Pd   -0.00160   -0.01571   -0.02463
 62 Pd   -0.03545    0.03629   -0.01174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.687704   -0.022879    9.897040    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126389    2.477705   10.000034    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564366    0.000504    9.884762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974945    2.464751    9.977353    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398910    3.297998   12.315811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950721    0.785618   12.312372    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.535792    3.282221   12.323529    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107551    0.800189   12.309338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523229    1.641047   14.641296    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978890    4.142493   14.716479    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376742    1.641779   14.661675    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781215    4.138093   14.704084    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.270212    4.896403   16.907997    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.852844    2.457293   16.937158    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.936454    2.494933   17.044050    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543662    4.930153   10.000418    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.939540    7.348401   10.020527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.352674    4.940486    9.997903    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793868    7.358676   10.020516    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212501    8.192048   12.316587    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802461    5.754268   12.352291    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379525    8.179271   12.311968    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968312    5.762795   12.348264    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381746    6.517827   14.696558    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806656    8.996839   14.607692    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192725    6.553389   14.626859    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.617379    9.007042   14.629474    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388822   -0.036980   17.090565    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622116    7.351337   16.952951    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521354   -0.004128   16.936424    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.785237    7.349614   17.018408    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.401829    0.001552   10.013014    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782499    2.431970    9.989280    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846890   -0.026762   10.015500    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281048    2.464590    9.897670    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.686270    3.278823   12.333062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281311    0.825992   12.308067    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220660    3.283108   12.317345    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.813683    0.800192   12.322389    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223901    1.661779   14.618789    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619698    4.085336   14.605679    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708003    1.650887   14.616799    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121091    4.083468   14.635019    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.485129    4.932187   16.915505    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.091195    2.459687   16.937881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695153    4.898561   16.956169    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.291203    2.458835   16.925259    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197924    4.930689    9.898551    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.663887    7.372613   10.035125    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.732431    4.937041   10.033711    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116742    7.372291   10.016976    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540470    8.184793   12.308543    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121850    5.750722   12.322180    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056247    8.192527   12.322754    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.618227    5.731404   12.314407    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.047368    6.544844   14.638908    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471059    9.006024   14.623364    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548808    6.538631   14.608839    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.965823    9.008309   14.623696    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709111    0.018464   16.938319    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.929159    7.366852   16.920300    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880008    0.006424   16.945694    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142981    7.358926   16.947386    ( 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 17:39:52  -182.562874  -2.77
iter:   2 17:42:30  -184.583805  -2.83  -2.60
iter:   3 17:45:08  -182.355497  -3.17  -2.14
iter:   4 17:47:44  -182.298389  -4.14  -2.96
iter:   5 17:50:21  -182.296241c -4.77  -3.28
iter:   6 17:52:57  -182.293984c -5.07  -3.36
iter:   7 17:55:35  -182.292700c -5.02  -3.45
iter:   8 17:58:13  -182.292442c -5.50  -3.63
iter:   9 18:00:53  -182.292167c -5.81  -3.73
iter:  10 18:03:34  -182.292764c -5.62  -3.80
iter:  11 18:06:13  -182.291871c -6.03  -3.71
iter:  12 18:08:52  -182.291564c -6.40  -3.93
iter:  13 18:11:34  -182.291516c -6.72  -4.11c
iter:  14 18:14:14  -182.291456c -6.85  -4.16c
iter:  15 18:16:46  -182.291382c -6.92  -4.26c
iter:  16 18:19:08  -182.291377c -7.03  -4.33c
iter:  17 18:21:43  -182.291364c -7.27  -4.34c
iter:  18 18:24:04  -182.291333c -7.39  -4.43c
iter:  19 18:26:25  -182.291345c -7.64c -4.56c

Converged after 19 iterations.

Dipole moment: (-26.759869, 3.016895, 0.053115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.480264
Potential:      +54.734958
External:        +0.000000
XC:             +99.923453
Entropy (-ST):   -3.573994
Local:           -4.682495
--------------------------
Free energy:   -184.078343
Extrapolated:  -182.291345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51915    1.39846
  0   473     -0.49523    1.29331
  0   474     -0.48216    1.23253
  0   475     -0.47667    1.20638

  1   472     -0.45858    1.11837
  1   473     -0.44532    1.05262
  1   474     -0.43413    0.99672
  1   475     -0.42210    0.93663


Fermi level: -0.43479

No gap

Forces in eV/Ang:
  0 Au    0.01210    0.00205   -0.01988
  1 Pd    0.00889   -0.01020   -0.01537
  2 Au    0.01125    0.00501   -0.00261
  3 Pd   -0.00173   -0.00163    0.01514
  4 Au    0.01028   -0.04061    0.04699
  5 Pd    0.00973   -0.00043    0.00530
  6 Au   -0.02287   -0.00057    0.01557
  7 Pd    0.04083    0.00977   -0.00113
  8 Pd   -0.03981   -0.02342   -0.02037
  9 Pd   -0.02807   -0.00652    0.02362
 10 Au    0.01099    0.00267    0.00994
 11 Pd    0.03895   -0.03527   -0.03304
 12 Pd   -0.01900   -0.00378    0.02180
 13 Pd   -0.00560   -0.01886    0.03981
 14 Au   -0.01313   -0.01605    0.02636
 15 Pd   -0.00602   -0.01211    0.03684
 16 Pd    0.01727    0.01098    0.00674
 17 Pd    0.02483   -0.02403    0.03565
 18 Pd    0.00463    0.00636   -0.02331
 19 Pd    0.02354    0.02250    0.02540
 20 Pd   -0.00813    0.00723    0.01123
 21 Pd   -0.00332   -0.00547   -0.00249
 22 Pd    0.01768   -0.00183    0.02159
 23 Pd   -0.00849    0.02022   -0.03433
 24 Pd    0.01943    0.03766   -0.01740
 25 Pd    0.00300    0.00715    0.00061
 26 Pd   -0.00823    0.00139   -0.01284
 27 Au   -0.00347    0.01158    0.01452
 28 Pd    0.00979    0.02933    0.02900
 29 Pd    0.00214   -0.00689    0.01724
 30 Au    0.02011    0.00577    0.01335
 31 Pd   -0.01291   -0.00363    0.02393
 32 Pd   -0.00159    0.01404    0.00882
 33 Pd   -0.00175    0.02896   -0.00717
 34 Au    0.00785   -0.00654   -0.01598
 35 Pd    0.02700   -0.01572   -0.02351
 36 Pd   -0.00462    0.00583   -0.03745
 37 Pd   -0.00960   -0.00994   -0.02870
 38 Pd   -0.03021    0.00711    0.00704
 39 Pd    0.00429    0.02438   -0.03621
 40 Pd   -0.01045   -0.02055   -0.02018
 41 Pd    0.02632   -0.01304   -0.04556
 42 Pd   -0.02643   -0.01462   -0.01250
 43 Pd    0.00921   -0.02016    0.02181
 44 Pd    0.02597   -0.01319   -0.01424
 45 Pd    0.00776    0.00485   -0.01712
 46 Pd    0.00594   -0.02076   -0.04244
 47 Au    0.00617    0.01198    0.00474
 48 Pd   -0.02178    0.00662   -0.01791
 49 Pd   -0.02372   -0.01319   -0.02324
 50 Pd    0.00621   -0.00319    0.02376
 51 Pd   -0.02615    0.01433    0.00469
 52 Pd   -0.00063   -0.01095   -0.01504
 53 Pd    0.00591    0.01133    0.01980
 54 Pd   -0.00040    0.03333    0.00991
 55 Au   -0.02485   -0.01573   -0.01384
 56 Pd   -0.00003    0.01579    0.03146
 57 Pd    0.01282    0.00624    0.03910
 58 Au   -0.01701    0.01860   -0.03740
 59 Pd   -0.00038   -0.02783   -0.01938
 60 Pd   -0.01089    0.01078    0.02099
 61 Pd   -0.00154   -0.00834   -0.00909
 62 Pd   -0.04131    0.02820    0.00998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.689153   -0.023053    9.886432    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127473    2.475891    9.999624    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.565987    0.001810    9.875357    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975529    2.465441    9.979924    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399703    3.292286   12.325311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950616    0.786532   12.311201    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536544    3.282119   12.327078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113264    0.799433   12.301246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520272    1.639239   14.639887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976883    4.139766   14.726555    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374791    1.640780   14.670312    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784013    4.133467   14.703922    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.273677    4.895191   16.909566    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.854634    2.451746   16.942992    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.934412    2.491913   17.054685    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543413    4.928396   10.006805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.940777    7.349229   10.022154    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.354883    4.938404   10.004383    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795116    7.360099   10.019167    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215596    8.198031   12.316579    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802412    5.754377   12.354367    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379099    8.179442   12.309979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.973440    5.760600   12.355277    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381744    6.521765   14.699079    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809178    8.999282   14.605192    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192372    6.557004   14.628337    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618345    9.008982   14.631707    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.387984   -0.035480   17.101842    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622608    7.354568   16.956918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.522030   -0.005298   16.936661    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.787044    7.349278   17.026507    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.401097    0.001383   10.017080    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782827    2.433546    9.990512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847617   -0.023973   10.015080    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.281969    2.464451    9.888402    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.688741    3.275305   12.326458    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282401    0.828132   12.295946    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218523    3.283700   12.306943    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.808760    0.802867   12.326288    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224144    1.665690   14.610393    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.617505    4.083074   14.598681    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712120    1.647509   14.606985    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117151    4.081038   14.631045    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.479874    4.930293   16.917749    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.093550    2.457891   16.935939    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695923    4.898588   16.954594    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293637    2.454895   16.917781    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197800    4.931622    9.892426    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.662142    7.373593   10.035575    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.729838    4.935372   10.034053    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117547    7.372098   10.020432    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537292    8.187770   12.310124    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121970    5.748797   12.322044    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057402    8.194121   12.328705    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.614762    5.735083   12.313625    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.043005    6.542025   14.638059    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468744    9.009717   14.631495    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548948    6.540474   14.611251    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.964116    9.011819   14.616397    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709705    0.014150   16.933228    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925400    7.368635   16.921545    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.880601    0.005279   16.942395    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.137181    7.363196   16.947425    ( 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 18:30:03  -182.498359  -3.00
iter:   2 18:32:28  -183.403725  -3.05  -2.66
iter:   3 18:35:29  -182.421461  -3.37  -2.30
iter:   4 18:37:59  -182.305081  -4.29  -2.77
iter:   5 18:40:27  -182.302635c -4.98  -3.32
iter:   6 18:43:07  -182.301099c -5.28  -3.43
iter:   7 18:45:29  -182.300136c -5.31  -3.53
iter:   8 18:48:00  -182.299981c -5.54  -3.67
iter:   9 18:50:37  -182.299777c -6.00  -3.79
iter:  10 18:53:02  -182.299912c -6.04  -3.87
iter:  11 18:55:22  -182.299607c -6.14  -3.87
iter:  12 18:57:44  -182.299399c -6.46  -4.04c
iter:  13 19:00:10  -182.299367c -6.87  -4.15c
iter:  14 19:02:34  -182.299352c -6.97  -4.22c
iter:  15 19:04:56  -182.299264c -6.99  -4.30c
iter:  16 19:07:23  -182.299263c -7.04  -4.38c
iter:  17 19:09:42  -182.299226c -7.37  -4.37c
iter:  18 19:12:07  -182.299217c -7.68c -4.62c

Converged after 18 iterations.

Dipole moment: (-26.241658, 3.410185, 0.052506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.253053
Potential:      +55.361112
External:        +0.000000
XC:            +100.061586
Entropy (-ST):   -3.570365
Local:           -4.683680
--------------------------
Free energy:   -184.084400
Extrapolated:  -182.299217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51996    1.39840
  0   473     -0.49694    1.29735
  0   474     -0.48240    1.22977
  0   475     -0.47683    1.20319

  1   472     -0.45919    1.11733
  1   473     -0.44626    1.05318
  1   474     -0.43459    0.99490
  1   475     -0.42267    0.93536


Fermi level: -0.43561

No gap

Forces in eV/Ang:
  0 Au    0.01223   -0.00415   -0.00293
  1 Pd    0.01337   -0.00263   -0.02981
  2 Au    0.00993   -0.00212    0.01023
  3 Pd    0.00138    0.00271    0.01907
  4 Au   -0.00908   -0.00234    0.01576
  5 Pd    0.01196   -0.00042    0.02059
  6 Au   -0.00734    0.00521    0.00480
  7 Pd    0.01074    0.00059    0.00231
  8 Pd   -0.00762   -0.01493   -0.00616
  9 Pd   -0.01844    0.01092    0.00489
 10 Au    0.00350    0.00470    0.01687
 11 Pd    0.03150    0.00179   -0.02223
 12 Pd   -0.02959   -0.00564    0.00219
 13 Pd    0.00108   -0.00009    0.02217
 14 Au   -0.00944   -0.00886    0.00642
 15 Pd    0.00497    0.00258    0.03058
 16 Pd    0.01075    0.00076    0.01648
 17 Pd    0.01637   -0.02071    0.04149
 18 Pd    0.00295    0.00314   -0.01466
 19 Pd    0.00478   -0.01154    0.01419
 20 Pd   -0.00082    0.01567    0.00817
 21 Pd    0.00771    0.00665   -0.00975
 22 Pd   -0.01374    0.00741    0.00567
 23 Pd    0.00046   -0.00001   -0.02905
 24 Pd    0.00103    0.01735   -0.01114
 25 Pd   -0.01187   -0.01374    0.01213
 26 Pd   -0.00425   -0.00313   -0.00846
 27 Au   -0.00517    0.01296    0.00267
 28 Pd    0.01067    0.01471    0.01867
 29 Pd   -0.00249   -0.00432    0.02347
 30 Au    0.00873   -0.00164   -0.02015
 31 Pd   -0.00378   -0.00755    0.01544
 32 Pd   -0.01046    0.01006    0.00207
 33 Pd   -0.01324    0.01670   -0.00942
 34 Au    0.00622   -0.00044   -0.01463
 35 Pd   -0.00267    0.00671   -0.01720
 36 Pd   -0.00584   -0.00271   -0.00920
 37 Pd    0.02155   -0.00480   -0.00987
 38 Pd    0.00088   -0.02080   -0.00815
 39 Pd    0.00701    0.00350   -0.01039
 40 Pd   -0.00209   -0.01334   -0.00816
 41 Pd   -0.00398   -0.00323   -0.02433
 42 Pd   -0.01534    0.00776    0.01333
 43 Pd    0.01826   -0.00805    0.01518
 44 Pd    0.00450   -0.01363   -0.01929
 45 Pd   -0.00359   -0.00563   -0.02535
 46 Pd    0.00675   -0.01094   -0.05107
 47 Au    0.00864    0.01437    0.01761
 48 Pd   -0.00957    0.00853   -0.01594
 49 Pd   -0.01817   -0.00114   -0.02797
 50 Pd    0.00245   -0.00307    0.02516
 51 Pd   -0.01991   -0.00278   -0.00389
 52 Pd   -0.00376    0.00627   -0.00487
 53 Pd    0.00726   -0.00023   -0.00018
 54 Pd    0.01503    0.01362   -0.00076
 55 Au    0.00547   -0.00045   -0.00178
 56 Pd    0.00409   -0.00387    0.00114
 57 Pd   -0.00546   -0.00657    0.04115
 58 Au   -0.01065    0.01084   -0.01291
 59 Pd   -0.00503   -0.01674   -0.02284
 60 Pd    0.00070    0.01030    0.00630
 61 Pd    0.00298    0.00039   -0.00472
 62 Pd   -0.02748    0.00266    0.00969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.691407   -0.023470    9.881760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129666    2.474569    9.995826    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.567668    0.002152    9.872926    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975897    2.466201    9.984011    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398629    3.289350   12.331566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952033    0.787621   12.313506    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.536186    3.282523   12.329195    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117281    0.799344   12.297190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518782    1.636556   14.638394    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973623    4.139282   14.731285    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.374005    1.640406   14.676501    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789002    4.131354   14.700466    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.271375    4.894060   16.910992    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.855170    2.449079   16.948685    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.932456    2.489016   17.059862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544033    4.927738   10.013636    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.942828    7.349958   10.024771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358113    4.934579   10.012953    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796128    7.361371   10.016658    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217351    8.199340   12.317989    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802292    5.756029   12.355853    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380032    8.180677   12.307496    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974055    5.759962   12.359194    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381958    6.523835   14.696438    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810462    9.002366   14.602865    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.190868    6.557186   14.630762    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.618756    9.009773   14.632201    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.386815   -0.032781   17.106368    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624310    7.357983   16.960976    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.522294   -0.006349   16.939737    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.788878    7.349038   17.027240    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.400113    0.000359   10.020519    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781702    2.435915    9.991498    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846699   -0.020522   10.013337    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283248    2.464326    9.882852    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.689586    3.274566   12.320521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282331    0.828794   12.288824    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220253    3.283513   12.300365    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806527    0.801930   12.327538    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224806    1.667131   14.604952    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.616338    4.080741   14.594165    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713290    1.645164   14.599046    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113727    4.081283   14.630629    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.479898    4.928266   16.921096    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095373    2.455324   16.932863    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695726    4.897940   16.950792    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295666    2.451676   16.908211    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.198994    4.933628    9.892551    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.659970    7.375092   10.033463    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.726071    4.934254   10.030515    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118227    7.371653   10.024752    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533535    8.188929   12.310665    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121487    5.748349   12.321794    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058795    8.194701   12.331723    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615033    5.738102   12.312820    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.042069    6.541137   14.637529    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467957    9.011065   14.635663    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547638    6.540684   14.617456    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.961591    9.015022   14.611469    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709254    0.009774   16.927991    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.924068    7.370906   16.923079    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.881136    0.004728   16.940093    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130779    7.365555   16.948534    ( 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 19:15:33  -182.371311  -3.26
iter:   2 19:17:50  -182.556238  -3.54  -2.88
iter:   3 19:20:09  -182.384225c -3.82  -2.61
iter:   4 19:22:29  -182.304800c -4.55  -2.84
iter:   5 19:24:47  -182.303963c -5.26  -3.49
iter:   6 19:27:05  -182.303429c -5.53  -3.59
iter:   7 19:29:39  -182.303052c -5.58  -3.69
iter:   8 19:32:44  -182.303057c -5.87  -3.86
iter:   9 19:35:04  -182.302928c -6.22  -3.98
iter:  10 19:37:22  -182.303320c -6.24  -4.08c
iter:  11 19:39:43  -182.303032c -6.46  -3.93
iter:  12 19:42:12  -182.302887c -6.70  -4.12c
iter:  13 19:44:25  -182.302861c -7.03  -4.28c
iter:  14 19:46:45  -182.302871c -7.25  -4.37c
iter:  15 19:49:07  -182.302824c -7.35  -4.44c
iter:  16 19:51:26  -182.302834c -7.36  -4.54c
iter:  17 19:53:43  -182.302836c -7.49c -4.50c

Converged after 17 iterations.

Dipole moment: (-26.151996, 3.634677, 0.053232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.217176
Potential:      +55.329368
External:        +0.000000
XC:            +100.055864
Entropy (-ST):   -3.570076
Local:           -4.685854
--------------------------
Free energy:   -184.087874
Extrapolated:  -182.302836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52044    1.39963
  0   473     -0.49792    1.30099
  0   474     -0.48282    1.23086
  0   475     -0.47694    1.20284

  1   472     -0.45963    1.11861
  1   473     -0.44627    1.05231
  1   474     -0.43436    0.99282
  1   475     -0.42292    0.93568


Fermi level: -0.43580

No gap

Forces in eV/Ang:
  0 Au    0.00148   -0.00142    0.00061
  1 Pd    0.01300    0.00606   -0.02423
  2 Au    0.01071   -0.00151    0.01367
  3 Pd    0.00178   -0.00211    0.01029
  4 Au    0.00558    0.00985    0.01393
  5 Pd    0.00769   -0.00823    0.01937
  6 Au   -0.01503   -0.00081    0.00626
  7 Pd   -0.00802    0.00351   -0.00253
  8 Pd    0.00612    0.00207    0.00506
  9 Pd    0.00157    0.01223   -0.00358
 10 Au    0.01019    0.01749    0.01031
 11 Pd    0.00332    0.00516   -0.00983
 12 Pd   -0.01752   -0.00633   -0.01002
 13 Pd    0.00768    0.01318   -0.00248
 14 Au   -0.00566    0.00429   -0.00148
 15 Pd    0.00679    0.01296    0.00899
 16 Pd    0.00179   -0.00629    0.01340
 17 Pd    0.00741   -0.00048    0.02091
 18 Pd    0.00073   -0.00425   -0.00763
 19 Pd    0.00330   -0.02267    0.00284
 20 Pd    0.00667    0.01094    0.00137
 21 Pd    0.00255    0.01010   -0.00405
 22 Pd   -0.02768    0.02295    0.00744
 23 Pd   -0.01019   -0.00265   -0.01343
 24 Pd   -0.00808   -0.00429   -0.00586
 25 Pd    0.00769   -0.01109    0.00866
 26 Pd   -0.00505   -0.01627    0.00219
 27 Au    0.00061    0.00545    0.00208
 28 Pd    0.00224   -0.00535    0.00027
 29 Pd   -0.00881   -0.00482    0.01486
 30 Au   -0.00278   -0.00480   -0.02758
 31 Pd    0.00140   -0.00284    0.00516
 32 Pd   -0.00821    0.00255    0.00023
 33 Pd   -0.00872    0.00153   -0.01001
 34 Au    0.00103   -0.00231   -0.01739
 35 Pd   -0.00262    0.01472   -0.01508
 36 Pd   -0.00122   -0.00838   -0.00685
 37 Pd    0.01311   -0.00368    0.00036
 38 Pd    0.01288   -0.01245   -0.01178
 39 Pd   -0.01350   -0.00457    0.00282
 40 Pd    0.00763    0.01030   -0.00424
 41 Pd   -0.00397    0.00947   -0.01517
 42 Pd    0.00059    0.00090    0.01323
 43 Pd    0.01331    0.00007    0.01135
 44 Pd   -0.01327   -0.01107   -0.02052
 45 Pd   -0.01615   -0.01398   -0.01916
 46 Pd    0.00448    0.00195   -0.03630
 47 Au    0.00088    0.00839    0.01087
 48 Pd    0.00576    0.00922   -0.00715
 49 Pd    0.00389    0.00972   -0.02116
 50 Pd   -0.00074   -0.00371    0.01025
 51 Pd    0.00561   -0.01376   -0.00473
 52 Pd   -0.00841    0.00556    0.00217
 53 Pd   -0.01082   -0.00587   -0.01216
 54 Pd    0.01809    0.00472   -0.00020
 55 Au   -0.00660    0.00952    0.00475
 56 Pd    0.00001   -0.00992   -0.01081
 57 Pd    0.00026   -0.00394    0.02169
 58 Au    0.00300   -0.02037   -0.00396
 59 Pd   -0.00096   -0.00380   -0.01789
 60 Pd    0.00592    0.00556   -0.01074
 61 Pd   -0.00208    0.00391    0.00196
 62 Pd   -0.00428   -0.00950    0.01326

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.678    60.678   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    292.890   292.890   1.1% |
Hamiltonian:                                37.968     0.167   0.0% |
 Atomic:                                     7.197     5.343   0.0% |
  XC Correction:                             1.854     1.854   0.0% |
 Calculate atomic Hamiltonians:             22.919    22.919   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.107     0.107   0.0% |
 XC 3D grid:                                 7.572     7.572   0.0% |
LCAO initialization:                       260.803     0.387   0.0% |
 LCAO eigensolver:                          10.947     0.003   0.0% |
  Calculate projections:                     0.159     0.159   0.0% |
  DenseAtomicCorrection:                     0.119     0.119   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.250     2.250   0.0% |
  Potential matrix:                          8.286     8.286   0.0% |
  Sum over cells:                            0.108     0.108   0.0% |
 LCAO to grid:                             246.967   246.967   1.0% |
 Set positions (LCAO WFS):                   2.501     0.573   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.376     1.376   0.0% |
  ST tci:                                    0.454     0.454   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                1.027     1.027   0.0% |
Redistribute:                                0.085     0.085   0.0% |
SCF-cycle:                               25077.585   871.011   3.4% ||
 Davidson:                               21654.568  4175.462  16.2% |-----|
  Apply H:                                1930.527  1898.193   7.3% |--|
   HMM T:                                   32.335    32.335   0.1% |
  Subspace diag:                          3561.011     0.050   0.0% |
   calc_h_matrix:                         2506.876   609.571   2.4% ||
    Apply H:                              1897.306  1864.470   7.2% |--|
     HMM T:                                 32.835    32.835   0.1% |
   diagonalize:                            133.828   133.828   0.5% |
   rotate_psi:                             920.257   920.257   3.6% ||
  calc. matrices:                         7801.034  4029.469  15.6% |-----|
   Apply H:                               3771.565  3707.979  14.4% |-----|
    HMM T:                                  63.585    63.585   0.2% |
  diagonalize:                            2497.813  2497.813   9.7% |---|
  rotate_psi:                             1688.721  1688.721   6.5% |--|
 Density:                                 1654.151     0.010   0.0% |
  Atomic density matrices:                   5.837     5.837   0.0% |
  Mix:                                     622.773   622.773   2.4% ||
  Multipole moments:                         0.216     0.216   0.0% |
  Pseudo density:                         1025.315  1025.306   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              813.343     3.628   0.0% |
  Atomic:                                  150.831   109.460   0.4% |
   XC Correction:                           41.371    41.371   0.2% |
  Calculate atomic Hamiltonians:           495.352   495.352   1.9% ||
  Communicate:                               0.165     0.165   0.0% |
  Poisson:                                   2.133     2.133   0.0% |
  XC 3D grid:                              161.234   161.234   0.6% |
 Orthonormalize:                            84.511     0.004   0.0% |
  calc_s_matrix:                            14.298    14.298   0.1% |
  inverse-cholesky:                          5.787     5.787   0.0% |
  projections:                              43.959    43.959   0.2% |
  rotate_psi_s:                             20.463    20.463   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     105.280   105.280   0.4% |
-------------------------------------------------------------------
Total:                                             25836.319 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:54:17 2023
