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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 11:36:33 2023
Arch:   x86_64
Pid:    86827
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.80 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     Pd               
                 Pd     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    PPd    AAu    Pd                
                                                            
                Au    PPd    PAu    PAu    Pd               
           Pd    AAu    PPd    PAu    Au                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Au     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

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 Pd     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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au     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 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     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 11:43:15  -234.051910
iter:   2 11:45:27  -220.182069  -1.30  -1.20
iter:   3 11:48:09  -236.214157  -1.37  -1.26
iter:   4 11:50:39  -203.823964  -1.30  -1.23
iter:   5 11:53:08  -193.883977  -0.72  -1.37
iter:   6 11:55:38  -187.751316  -1.81  -1.72
iter:   7 11:58:10  -184.632221  -2.28  -1.78
iter:   8 12:00:36  -182.075547  -2.16  -1.85
iter:   9 12:03:04  -184.300241  -2.32  -1.95
iter:  10 12:05:34  -181.265473  -2.31  -1.95
iter:  11 12:08:05  -181.040075  -3.16  -2.13
iter:  12 12:10:37  -180.865046c -2.98  -2.16
iter:  13 12:13:09  -180.708059c -2.99  -2.27
iter:  14 12:15:40  -180.715675c -3.27  -2.40
iter:  15 12:18:12  -181.089711c -3.18  -2.47
iter:  16 12:20:46  -180.548852  -3.50  -2.37
iter:  17 12:23:19  -180.535261  -3.87  -2.71
iter:  18 12:25:58  -180.524271c -4.39  -2.85
iter:  19 12:28:35  -180.514974c -4.09  -2.91
iter:  20 12:31:21  -180.513155c -4.39  -3.10
iter:  21 12:34:02  -180.525616c -4.75  -3.16
iter:  22 12:36:43  -180.509119c -5.14  -3.12
iter:  23 12:39:19  -180.508150c -5.16  -3.31
iter:  24 12:41:51  -180.508282c -5.14  -3.48
iter:  25 12:44:33  -180.508054c -5.76  -3.63
iter:  26 12:47:12  -180.507800c -6.28  -3.65
iter:  27 12:49:47  -180.510288c -6.05  -3.69
iter:  28 12:52:19  -180.508028c -5.93  -3.61
iter:  29 12:54:51  -180.508813c -6.10  -3.74
iter:  30 12:57:26  -180.508949c -6.58  -3.90
iter:  31 13:00:02  -180.508777c -6.64  -4.00
iter:  32 13:02:39  -180.508726c -6.53  -4.06c
iter:  33 13:05:13  -180.509330c -6.84  -4.19c
iter:  34 13:07:46  -180.508612c -6.87  -4.15c
iter:  35 13:10:20  -180.508781c -7.49c -4.29c

Converged after 35 iterations.

Dipole moment: (-32.786746, -2.741423, 0.093955) |e|*Ang

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

Kinetic:       -297.216426
Potential:      +31.207710
External:        +0.000000
XC:             +91.708705
Entropy (-ST):   -3.472163
Local:           -4.472688
--------------------------
Free energy:   -182.244862
Extrapolated:  -180.508781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49270    1.45467
  0   470     -0.47395    1.37719
  0   471     -0.46707    1.34734
  0   472     -0.45739    1.30406

  1   469     -0.42917    1.17123
  1   470     -0.41983    1.12555
  1   471     -0.40720    1.06299
  1   472     -0.39061    0.98012


Fermi level: -0.39459

No gap

Forces in eV/Ang:
  0 Au   -0.03363   -0.24412   -0.60572
  1 Pd    0.34983    0.04854   -0.21680
  2 Pd    0.09098   -0.04765   -0.04895
  3 Pd   -0.14481    0.11211   -0.06130
  4 Au   -0.52632    0.03440    0.04896
  5 Pd   -0.20433   -0.10156    0.23606
  6 Pd    0.10225    0.13103    0.02866
  7 Au    0.30362   -0.14376    0.25443
  8 Pd    0.09941    0.04942    0.15187
  9 Pd    0.01625    0.09798    0.35426
 10 Pd   -0.29620    0.03626    0.30505
 11 Pd   -0.22214    0.26326    0.65145
 12 Pd    0.07906    0.03059   -0.23773
 13 Pd   -0.10457    0.09124   -0.10576
 14 Pd   -0.04982   -0.05827   -0.25274
 15 Pd    0.12645    0.01968    0.08639
 16 Pd   -0.10755   -0.11112    0.09882
 17 Pd   -0.24108    0.04852   -0.20104
 18 Pd    0.00806    0.07176   -0.06567
 19 Pd    0.16002    0.00594    0.13283
 20 Au   -0.15084    0.51579    0.25278
 21 Pd   -0.17185   -0.10794    0.15799
 22 Pd   -0.25705    0.15004    0.12488
 23 Pd   -0.08777   -0.06778    0.34926
 24 Pd   -0.01583   -0.09898    0.11020
 25 Pd    0.01125    0.02754    0.16244
 26 Pd   -0.00778   -0.03024   -0.04384
 27 Pd   -0.16549   -0.00793   -0.10323
 28 Pd   -0.00114   -0.00919   -0.12795
 29 Pd   -0.00320    0.00955   -0.12632
 30 Pd    0.02662    0.05998   -0.25060
 31 Au   -0.12793   -0.08794   -0.58548
 32 Pd   -0.12544   -0.01376   -0.37918
 33 Pd    0.02743   -0.17418   -0.11342
 34 Au   -0.09961   -0.31866   -0.90589
 35 Au    0.32505    0.13071    0.48948
 36 Pd   -0.02224   -0.42006    0.22249
 37 Au    0.08135    0.02112    0.24379
 38 Au    0.01708   -0.42189    0.03988
 39 Au    0.10255    0.10187    0.23970
 40 Pd    0.08656    0.24227    0.27187
 41 Pd    0.14574   -0.03158    0.27647
 42 Pd    0.10838    0.08116    0.12970
 43 Pd   -0.09179    0.01514   -0.25686
 44 Pd    0.01321    0.00805   -0.12423
 45 Pd    0.02111    0.01235   -0.10983
 46 Pd    0.13465    0.19824    0.05509
 47 Au   -0.16868    0.27341   -0.86154
 48 Pd   -0.05524    0.12677    0.03072
 49 Au    0.31904    0.33403   -0.66680
 50 Pd    0.13690   -0.02950    0.08058
 51 Pd    0.09996   -0.19014    0.09866
 52 Pd    0.18504    0.22257    0.24178
 53 Pd   -0.10006   -0.24289    0.24179
 54 Pd    0.19163    0.46012    0.39006
 55 Pd    0.00304    0.01718   -0.01327
 56 Pd   -0.20259   -0.33286   -0.06442
 57 Pd    0.06743   -0.05881   -0.03556
 58 Pd    0.19016   -0.29657   -0.15918
 59 Pd    0.17140   -0.05890   -0.08636
 60 Pd    0.02115   -0.03873   -0.23146
 61 Au   -0.00233   -0.15139    0.60736
 62 Pd   -0.04852   -0.15483   -0.09444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.698909   -0.024412    9.939428    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.156019    2.462226    9.978320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548899   -0.004765    9.995105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944084    2.468583    9.993870    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.324698    3.279936   12.321728    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938132    0.808968   12.340438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550026    3.289599   12.319698    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151398    0.804748   12.342275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549742    1.643190   14.648852    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960190    4.105418   14.669091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347709    1.641874   14.664170    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773880    4.121946   14.698811    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222765    4.917803   16.926724    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785637    2.466496   16.939922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953583    2.451545   16.925224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552446    4.916712   10.008639    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.947810    7.361004   10.009882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353221    4.919597    9.979896    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796900    7.379292    9.993433    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.230861    8.191834   12.330116    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.781009    5.785447   12.342111    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360145    8.180446   12.332632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.932860    5.748872   12.329320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368553    6.546214   14.668591    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794510    9.000466   14.644685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215983    6.555746   14.649910    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632845    9.007340   14.629281    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.360780   -0.000793   16.940175    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633509    7.371197   16.937703    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539481    0.000955   16.937866    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798755    7.378115   16.925437    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.364536   -0.008794    9.941452    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783550    2.455996    9.962082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867486   -0.017418    9.988658    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.273546    2.425506    9.909411    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.734776    3.289567   12.365780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281283    0.777118   12.339082    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.222994    3.278608   12.341212    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.797802    0.776935   12.320820    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.225114    1.648435   14.657636    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642278    4.119848   14.660852    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716845    1.635090   14.661312    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131874    4.103736   14.646636    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530621    4.916258   16.924812    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122357    2.458177   16.938075    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704383    4.915979   16.939514    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296972    2.477196   16.956006    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197990    4.942085    9.913846    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628098    7.384793   10.003072    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.734176    4.948148    9.933320    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.134726    7.369166   10.008058    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549796    8.172226   12.326698    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.139541    5.756125   12.341011    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042381    8.166951   12.341011    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.652786    5.779880   12.355838    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052691    6.554710   14.632339    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450892    8.977078   14.627223    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546543    6.547111   14.630110    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977581    8.980707   14.617748    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719412   -0.005890   16.941862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960680    7.368243   16.927352    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864510   -0.015139   17.011233    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116184    7.356633   16.941054    ( 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 13:14:05  -216.405305  -1.08
iter:   2 13:16:31  -286.275257  -0.77  -1.53
iter:   3 13:18:56  -189.374583  -1.49  -1.32
iter:   4 13:21:32  -182.844961  -2.01  -1.94
iter:   5 13:24:04  -181.993358  -2.67  -2.18
iter:   6 13:26:38  -181.697429  -2.77  -2.26
iter:   7 13:29:07  -181.395166  -3.26  -2.30
iter:   8 13:31:39  -181.102900  -3.20  -2.42
iter:   9 13:34:08  -181.041288c -3.64  -2.64
iter:  10 13:36:35  -181.036885c -4.09  -2.81
iter:  11 13:39:03  -181.017459c -4.38  -2.86
iter:  12 13:41:35  -181.018239c -4.60  -2.99
iter:  13 13:44:06  -181.009528c -4.34  -3.04
iter:  14 13:46:38  -181.011471c -4.78  -3.19
iter:  15 13:49:10  -181.009173c -5.10  -3.30
iter:  16 13:51:43  -181.007570c -5.05  -3.27
iter:  17 13:54:16  -181.004702c -5.32  -3.47
iter:  18 13:56:47  -181.004938c -5.28  -3.51
iter:  19 13:59:20  -181.003996c -5.91  -3.72
iter:  20 14:01:51  -181.004569c -5.96  -3.77
iter:  21 14:04:26  -181.003979c -6.23  -3.89
iter:  22 14:06:58  -181.004671c -6.10  -3.88
iter:  23 14:09:32  -181.004160c -6.67  -4.03c
iter:  24 14:12:23  -181.004448c -6.73  -4.13c
iter:  25 14:14:57  -181.004238c -6.95  -4.16c
iter:  26 14:17:32  -181.004523c -7.01  -4.23c
iter:  27 14:20:14  -181.004304c -7.07  -4.23c
iter:  28 14:22:59  -181.004616c -7.18  -4.30c
iter:  29 14:25:34  -181.004389c -7.26  -4.35c
iter:  30 14:28:10  -181.004617c -7.43c -4.46c

Converged after 30 iterations.

Dipole moment: (-30.253555, -1.902552, 0.120376) |e|*Ang

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

Kinetic:       -317.202149
Potential:      +48.347383
External:        +0.000000
XC:             +94.032159
Entropy (-ST):   -3.492779
Local:           -4.435622
--------------------------
Free energy:   -182.751007
Extrapolated:  -181.004617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49615    1.44301
  0   470     -0.47582    1.35779
  0   471     -0.46904    1.32784
  0   472     -0.45849    1.27999

  1   469     -0.43436    1.16550
  1   470     -0.42736    1.13126
  1   471     -0.41536    1.07192
  1   472     -0.39982    0.99433


Fermi level: -0.40095

No gap

Forces in eV/Ang:
  0 Au    0.06931   -0.03192   -0.20494
  1 Pd   -0.00105   -0.01016    0.01576
  2 Pd   -0.00462    0.00365   -0.01365
  3 Pd   -0.02772   -0.02044   -0.05333
  4 Au    0.15246    0.03246    0.06473
  5 Pd    0.11732   -0.07897    0.00078
  6 Pd   -0.06107    0.06443    0.06773
  7 Au   -0.11396   -0.04881   -0.08068
  8 Pd   -0.00770    0.05783    0.05395
  9 Pd    0.04467    0.10357    0.19765
 10 Pd    0.03289    0.00150   -0.01441
 11 Pd   -0.19813    0.12151    0.19973
 12 Pd    0.04942    0.04781   -0.00905
 13 Pd   -0.03375   -0.00553    0.01994
 14 Pd   -0.06186    0.00145   -0.01753
 15 Pd    0.04732    0.01904    0.05661
 16 Pd   -0.02580   -0.06060    0.05403
 17 Pd   -0.05274    0.04171   -0.00128
 18 Pd   -0.02606    0.05452   -0.00078
 19 Pd    0.01197    0.02878    0.04910
 20 Au    0.00902   -0.12517   -0.01347
 21 Pd   -0.00596    0.06666   -0.04115
 22 Pd   -0.01690    0.01678    0.11855
 23 Pd   -0.04798   -0.12285    0.22671
 24 Pd    0.02452   -0.06419   -0.00144
 25 Pd   -0.01420    0.04945    0.07460
 26 Pd   -0.04444   -0.02701    0.01532
 27 Pd   -0.03723   -0.04985   -0.04439
 28 Pd    0.01683    0.00877   -0.06230
 29 Pd    0.00694   -0.00696   -0.05700
 30 Pd    0.03611    0.01344   -0.08114
 31 Au   -0.02867   -0.00229   -0.21676
 32 Pd   -0.05643    0.01993   -0.01589
 33 Pd   -0.03534   -0.09951   -0.04729
 34 Au    0.05769    0.06047   -0.22323
 35 Au   -0.04946    0.01836   -0.20750
 36 Pd    0.13960   -0.01843   -0.06503
 37 Au   -0.03381    0.16548   -0.18527
 38 Au   -0.13177   -0.00757   -0.04728
 39 Au   -0.03300   -0.11364    0.18416
 40 Pd    0.01997    0.08733    0.06549
 41 Pd    0.05052   -0.05029    0.12058
 42 Pd    0.11584    0.05904    0.09153
 43 Pd   -0.04698    0.01299   -0.08268
 44 Pd    0.02706    0.01557   -0.00319
 45 Pd    0.03405    0.03550    0.00700
 46 Pd    0.05244    0.04493    0.10720
 47 Au    0.01379   -0.01041   -0.20485
 48 Pd   -0.01014    0.02800    0.04431
 49 Au   -0.01860   -0.04089   -0.16750
 50 Pd    0.05622    0.06135    0.09660
 51 Pd   -0.01345   -0.07220    0.04103
 52 Pd    0.00207    0.02976    0.02739
 53 Pd    0.00321    0.03896   -0.06072
 54 Pd    0.00814   -0.05841   -0.08839
 55 Pd    0.04351   -0.02518    0.10747
 56 Pd    0.05098   -0.03719    0.11241
 57 Pd    0.01818   -0.01751    0.04348
 58 Pd   -0.05591   -0.04795    0.10013
 59 Pd    0.02420   -0.02671   -0.02397
 60 Pd   -0.01850   -0.01516   -0.10126
 61 Au   -0.00203   -0.04878    0.22183
 62 Pd   -0.02731   -0.06829   -0.05391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.706417   -0.031381    9.907689    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.160631    2.461714    9.977197    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549599   -0.004990    9.992875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938940    2.467751    9.986914    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.335094    3.284131   12.329827    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948846    0.798522   12.343722    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544393    3.298774   12.327867    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.142413    0.797196   12.336448    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550201    1.650502   14.657105    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965542    4.118643   14.696591    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347481    1.642537   14.666641    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748112    4.139468   14.730570    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229512    4.923710   16.922469    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780345    2.467095   16.940782    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945803    2.450923   16.919791    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559593    4.919166   10.016311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.943391    7.352539   10.017425    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.343901    4.925045    9.977030    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794016    7.386526    9.992455    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.234401    8.195221   12.337553    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.780005    5.778044   12.343982    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.357136    8.186644   12.330042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.927441    5.752830   12.344629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361853    6.531183   14.699362    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.797114    8.991753   14.646011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214504    6.561800   14.660678    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627634    9.003828   14.630448    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.354264   -0.006628   16.933678    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635427    7.372080   16.928814    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540234    0.000285   16.929608    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803265    7.380470   16.912725    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.359512   -0.010247    9.908628    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.775370    2.458099    9.955127    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863797   -0.031207    9.981690    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.278827    2.428143    9.871510    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.733491    3.293444   12.348562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.297021    0.769319   12.334620    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.220209    3.297905   12.323224    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.782894    0.770358   12.315928    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.222709    1.636758   14.682036    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.645744    4.133158   14.672054    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.724621    1.628885   14.678905    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146650    4.111617   14.658906    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523982    4.917954   16.911838    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125645    2.460075   16.936028    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708580    4.920225   16.938832    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.304818    2.485040   16.969068    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197293    4.944588    9.878656    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626186    7.389725   10.008578    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.736354    4.947969    9.905056    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143036    7.375815   10.020246    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549603    8.161359   12.332746    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.142281    5.762554   12.347428    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041396    8.168142   12.337306    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.656313    5.779394   12.350960    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057731    6.552049   14.644507    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.454009    8.968303   14.639267    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549543    6.544304   14.634624    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.973730    8.971186   14.627098    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724511   -0.009755   16.937940    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958841    7.365977   16.912587    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864245   -0.022792   17.044936    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112390    7.346693   16.933583    ( 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 14:32:02  -187.334030  -1.94
iter:   2 14:34:38  -212.584741  -1.49  -1.92
iter:   3 14:37:17  -182.970285  -2.07  -1.62
iter:   4 14:39:54  -181.354952  -2.72  -2.28
iter:   5 14:42:37  -181.179723  -3.42  -2.64
iter:   6 14:45:14  -181.142368c -3.58  -2.78
iter:   7 14:48:10  -181.110017c -4.19  -2.81
iter:   8 14:51:17  -181.105364c -4.19  -2.98
iter:   9 14:54:04  -181.085590c -4.51  -3.00
iter:  10 14:56:46  -181.086655c -4.96  -3.25
iter:  11 14:59:29  -181.082639c -5.21  -3.27
iter:  12 15:02:11  -181.083058c -5.51  -3.41
iter:  13 15:04:52  -181.080717c -5.09  -3.46
iter:  14 15:07:33  -181.082413c -5.59  -3.50
iter:  15 15:10:09  -181.080394c -5.65  -3.62
iter:  16 15:12:39  -181.080033c -6.10  -3.58
iter:  17 15:15:13  -181.079749c -6.06  -3.80
iter:  18 15:17:48  -181.079816c -6.19  -3.77
iter:  19 15:20:23  -181.079637c -6.31  -4.00c
iter:  20 15:22:55  -181.080446c -6.12  -4.08c
iter:  21 15:25:29  -181.079709c -6.88  -4.13c
iter:  22 15:28:04  -181.079955c -7.04  -4.25c
iter:  23 15:30:39  -181.079880c -7.39  -4.44c
iter:  24 15:33:12  -181.080013c -7.38  -4.51c
iter:  25 15:35:46  -181.079978c -7.72c -4.56c

Converged after 25 iterations.

Dipole moment: (-30.303816, -0.792820, 0.132478) |e|*Ang

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

Kinetic:       -321.438923
Potential:      +51.783670
External:        +0.000000
XC:             +94.848555
Entropy (-ST):   -3.495528
Local:           -4.525516
--------------------------
Free energy:   -182.827742
Extrapolated:  -181.079978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50083    1.44311
  0   470     -0.47836    1.34852
  0   471     -0.47079    1.31484
  0   472     -0.46170    1.27333

  1   469     -0.43948    1.16773
  1   470     -0.43155    1.12900
  1   471     -0.42078    1.07570
  1   472     -0.40492    0.99655


Fermi level: -0.40561

No gap

Forces in eV/Ang:
  0 Au   -0.01040    0.02860   -0.13453
  1 Pd   -0.02793   -0.01035    0.01268
  2 Pd   -0.00424    0.01828   -0.00483
  3 Pd    0.00700   -0.01388    0.03260
  4 Au    0.01825    0.00872    0.04188
  5 Pd   -0.00008    0.03604   -0.04193
  6 Pd    0.03164   -0.03451    0.06939
  7 Au   -0.00046    0.04154   -0.03167
  8 Pd   -0.01118    0.00942   -0.09176
  9 Pd    0.04806   -0.00018    0.05633
 10 Pd    0.04805   -0.00740   -0.04719
 11 Pd   -0.01514   -0.01191    0.06481
 12 Pd    0.02380    0.02320    0.07028
 13 Pd   -0.01844   -0.01969    0.06769
 14 Pd   -0.01450   -0.00015    0.05707
 15 Pd   -0.01878   -0.00485    0.03925
 16 Pd    0.01855   -0.00877    0.02370
 17 Pd    0.01292    0.01511    0.03718
 18 Pd    0.00306   -0.02043    0.02726
 19 Pd   -0.04098   -0.03829    0.00877
 20 Au    0.00411    0.00113   -0.00409
 21 Pd    0.03516   -0.04327    0.00021
 22 Pd    0.08515   -0.03977    0.09880
 23 Pd    0.01680   -0.03028    0.03087
 24 Pd   -0.02282   -0.01204   -0.07155
 25 Pd   -0.00560   -0.01428   -0.07765
 26 Pd    0.01387    0.00465   -0.01843
 27 Pd    0.00362   -0.02618   -0.01170
 28 Pd    0.01568    0.01478    0.01560
 29 Pd   -0.00252   -0.00280   -0.00636
 30 Pd    0.02244    0.00053    0.04234
 31 Au    0.00243    0.02262   -0.12973
 32 Pd   -0.00423    0.00387    0.01144
 33 Pd    0.00944    0.01310    0.00325
 34 Au    0.00529   -0.00237   -0.11207
 35 Au   -0.07218   -0.00460   -0.05768
 36 Pd   -0.06551    0.11071   -0.04897
 37 Au    0.02719   -0.06241   -0.00296
 38 Au    0.09199    0.05810   -0.01260
 39 Au    0.00864    0.01877   -0.07149
 40 Pd   -0.02597   -0.07706   -0.09695
 41 Pd   -0.01618    0.03449   -0.04342
 42 Pd   -0.03341   -0.02981   -0.07620
 43 Pd   -0.00232    0.02073    0.08065
 44 Pd    0.00936    0.01155    0.06401
 45 Pd    0.01553   -0.00057    0.07513
 46 Pd    0.01106    0.00292    0.08211
 47 Au   -0.00745    0.00155   -0.12111
 48 Pd   -0.00311   -0.01806    0.01514
 49 Au   -0.00102   -0.00192   -0.08824
 50 Pd   -0.02029    0.00098    0.04104
 51 Pd   -0.02010    0.07068    0.05864
 52 Pd   -0.08143   -0.03833   -0.01139
 53 Pd    0.01613    0.02113   -0.02079
 54 Pd   -0.00856   -0.05291   -0.08104
 55 Pd    0.00435   -0.00240   -0.02987
 56 Pd    0.04204    0.03636    0.04113
 57 Pd   -0.02236    0.02053    0.00641
 58 Pd   -0.03904    0.02813    0.03440
 59 Pd   -0.01036   -0.02019    0.02570
 60 Pd   -0.03015   -0.01405    0.04492
 61 Au   -0.00562   -0.01047    0.15366
 62 Pd    0.00502   -0.00783    0.03298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.707305   -0.030642    9.882319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.159519    2.460506    9.977858    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549508   -0.003096    9.991599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937972    2.466185    9.988483    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.339005    3.286371   12.336933    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951450    0.799406   12.340424    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546566    3.297762   12.338044    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.140442    0.799432   12.331761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549280    1.653735   14.649437    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972497    4.122571   14.711447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352209    1.641967   14.662663    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.738651    4.143636   14.748200    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234263    4.928056   16.928676    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776556    2.465239   16.948421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941865    2.450610   16.924148    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.559767    4.919356   10.023078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.944003    7.348926   10.022432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.342217    4.928388    9.979984    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793559    7.386426    9.995107    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231125    8.191887   12.340921    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.779871    5.777139   12.344574    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359882    8.183310   12.329658    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.934952    5.749788   12.360335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.361663    6.523380   14.712272    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795252    8.987726   14.638567    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213478    6.561966   14.655332    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627701    9.003293   14.628615    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.352484   -0.011242   16.930309    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637731    7.373973   16.927787    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540158   -0.000200   16.926294    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.807121    7.381321   16.913369    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.358098   -0.008296    9.883533    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.772318    2.459103    9.953661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863869   -0.034000    9.979847    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.280712    2.427966    9.846300    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.725681    3.294296   12.338209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294066    0.778693   12.328308    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.222647    3.296397   12.318299    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.789050    0.774158   12.313208    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.223211    1.635771   14.681403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643984    4.128762   14.664886    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725305    1.630941   14.679577    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.147302    4.110665   14.654081    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521650    4.920797   16.916702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127656    2.461927   16.942390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711559    4.921389   16.946861    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.308563    2.487999   16.982116    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.195910    4.946036    9.853289    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625180    7.389353   10.011904    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737515    4.948392    9.885750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143391    7.377748   10.028481    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.547494    8.165837   12.341257    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.134282    5.760524   12.348464    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042725    8.170354   12.334417    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.656746    5.774257   12.341270    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059654    6.551062   14.644567    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459201    8.969219   14.647171    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548018    6.545696   14.636551    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968641    8.971040   14.633287    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.725145   -0.013242   16.939540    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954972    7.363675   16.912978    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.863533   -0.026450   17.073017    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111780    7.342677   16.934980    ( 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 15:39:27  -181.413009  -2.73
iter:   2 15:41:59  -182.369832  -2.90  -2.58
iter:   3 15:44:32  -181.400226  -3.17  -2.25
iter:   4 15:47:04  -181.128785  -4.12  -2.60
iter:   5 15:49:37  -181.122795c -4.74  -3.16
iter:   6 15:52:08  -181.117971c -4.74  -3.23
iter:   7 15:54:39  -181.115900c -5.12  -3.37
iter:   8 15:57:11  -181.114760c -5.21  -3.50
iter:   9 15:59:44  -181.114935c -5.78  -3.62
iter:  10 16:02:14  -181.114586c -5.68  -3.67
iter:  11 16:04:46  -181.115226c -5.84  -3.56
iter:  12 16:07:18  -181.114104c -6.11  -3.74
iter:  13 16:09:52  -181.113704c -6.25  -3.93
iter:  14 16:12:24  -181.113629c -6.47  -3.97
iter:  15 16:14:56  -181.113667c -6.76  -4.08c
iter:  16 16:17:28  -181.113394c -6.80  -4.17c
iter:  17 16:20:00  -181.114159c -6.68  -4.15c
iter:  18 16:22:32  -181.113497c -6.82  -4.11c
iter:  19 16:25:04  -181.113479c -7.35  -4.41c
iter:  20 16:27:36  -181.113508c -7.54c -4.49c

Converged after 20 iterations.

Dipole moment: (-29.968363, 0.049817, 0.135488) |e|*Ang

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

Kinetic:       -326.815051
Potential:      +56.309531
External:        +0.000000
XC:             +95.644424
Entropy (-ST):   -3.488213
Local:           -4.508307
--------------------------
Free energy:   -182.857615
Extrapolated:  -181.113508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50484    1.44321
  0   470     -0.48199    1.34697
  0   471     -0.47437    1.31302
  0   472     -0.46614    1.27544

  1   469     -0.44384    1.16957
  1   470     -0.43439    1.12332
  1   471     -0.42469    1.07532
  1   472     -0.40823    0.99319


Fermi level: -0.40960

No gap

Forces in eV/Ang:
  0 Au   -0.02433    0.00974   -0.04612
  1 Pd   -0.01320    0.00806    0.00084
  2 Pd   -0.00375    0.00193   -0.00707
  3 Pd    0.00853    0.01284    0.04604
  4 Au    0.00581   -0.00720    0.00936
  5 Pd    0.01989    0.01287   -0.05872
  6 Pd    0.02453   -0.01001    0.02557
  7 Au   -0.02614    0.01348   -0.04028
  8 Pd    0.00575   -0.01030   -0.03775
  9 Pd   -0.00129   -0.03717    0.04842
 10 Pd    0.02070   -0.01462   -0.00669
 11 Pd    0.06789   -0.04267    0.04179
 12 Pd    0.03678    0.00812    0.04162
 13 Pd    0.00931   -0.03990    0.04668
 14 Pd   -0.00360   -0.02645    0.03973
 15 Pd   -0.01691   -0.01247    0.05238
 16 Pd    0.00954    0.01157    0.03597
 17 Pd    0.01138   -0.00831    0.03653
 18 Pd    0.00599   -0.01179    0.00945
 19 Pd   -0.00657   -0.00748   -0.02266
 20 Au    0.04306   -0.03786   -0.01346
 21 Pd   -0.02391    0.02726   -0.00530
 22 Pd    0.00979   -0.01228    0.05620
 23 Pd    0.02270    0.03467    0.00904
 24 Pd   -0.04152    0.01799   -0.03877
 25 Pd    0.02561   -0.04760   -0.04823
 26 Pd    0.01995    0.01459   -0.04092
 27 Pd    0.01172   -0.00028    0.00744
 28 Pd    0.00761    0.00155    0.01867
 29 Pd   -0.01173    0.01065   -0.01327
 30 Pd    0.01952    0.00827    0.04986
 31 Au    0.01969    0.01368   -0.04809
 32 Pd    0.01179    0.00940    0.00550
 33 Pd    0.01702    0.02409   -0.00078
 34 Au   -0.02580   -0.00122   -0.06967
 35 Au   -0.00963   -0.01579   -0.05524
 36 Pd   -0.00147    0.03365   -0.06984
 37 Au   -0.01090   -0.01466   -0.03300
 38 Au    0.01675    0.01795   -0.04354
 39 Au    0.01998    0.02754    0.03136
 40 Pd   -0.02890   -0.05158   -0.02313
 41 Pd   -0.02418    0.02424   -0.03212
 42 Pd   -0.05049   -0.02973   -0.03838
 43 Pd   -0.00523    0.00291    0.08523
 44 Pd    0.00440   -0.00088    0.03192
 45 Pd   -0.00869   -0.01919    0.02865
 46 Pd   -0.01512   -0.01413    0.02155
 47 Au   -0.00973   -0.01628   -0.05500
 48 Pd   -0.00113   -0.00674   -0.00154
 49 Au    0.00023    0.00238   -0.05806
 50 Pd   -0.02108   -0.00604    0.01973
 51 Pd    0.01893    0.03287    0.03112
 52 Pd   -0.02320   -0.03581   -0.02668
 53 Pd    0.00340    0.05079   -0.01161
 54 Pd   -0.03000   -0.02464   -0.07712
 55 Pd   -0.03072   -0.01344   -0.04270
 56 Pd    0.02224    0.05466    0.02385
 57 Pd   -0.02988   -0.00004   -0.00761
 58 Pd   -0.00242    0.05308    0.01448
 59 Pd   -0.01267   -0.00948    0.01230
 60 Pd   -0.01605    0.00099    0.08039
 61 Au   -0.00210    0.03549    0.07462
 62 Pd    0.00301    0.01226    0.05720

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.704897   -0.030095    9.850962    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157828    2.461140    9.977905    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549046   -0.001647    9.989029    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937694    2.467475    9.996304    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.343725    3.287364   12.344756    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958372    0.800165   12.328802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551431    3.297236   12.350714    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133286    0.801647   12.320855    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549943    1.655420   14.639547    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977764    4.121092   14.735289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358459    1.639173   14.659823    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.739516    4.142377   14.773878    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245249    4.933447   16.938937    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774635    2.457184   16.961655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937164    2.445493   16.932640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.558388    4.917745   10.038322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945112    7.346917   10.033615    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.341063    4.930148    9.987561    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793805    7.385719    9.998217    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228746    8.189052   12.340636    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.787048    5.769186   12.343279    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.356573    8.187024   12.328215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940136    5.746604   12.383493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364204    6.521628   14.728451    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787121    8.986566   14.627284    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217120    6.554766   14.645553    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630313    9.004847   14.620301    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.351964   -0.015362   16.928100    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640925    7.375619   16.928602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538155    0.001273   16.920068    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813962    7.383870   16.919919    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.359570   -0.005004    9.851828    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770743    2.461796    9.951840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866298   -0.034338    9.977054    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.278169    2.427659    9.809256    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.719180    3.292948   12.319210    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294812    0.788640   12.311299    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.221871    3.296455   12.306249    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.793231    0.777949   12.302846    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.226795    1.638010   14.691498    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638479    4.119591   14.658651    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.723105    1.635376   14.677981    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141647    4.106348   14.646625    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.517843    4.923483   16.932211    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.130367    2.463329   16.951603    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712742    4.919531   16.956841    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.309941    2.489143   16.996869    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.192908    4.944937    9.819330    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.623893    7.389022   10.014843    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.739180    4.949546    9.856725    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141620    7.379115   10.039689    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549620    8.172262   12.353551    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125790    5.754367   12.345932    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043854    8.180689   12.330153    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.652620    5.767149   12.320960    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056365    6.547561   14.639254    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466788    8.977415   14.658660    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542374    6.545972   14.637227    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964497    8.978186   14.641360    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724501   -0.017983   16.941901    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949313    7.361890   16.924450    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.862649   -0.024133   17.111564    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111143    7.340193   16.944532    ( 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 16:31:20  -181.663836  -2.39
iter:   2 16:33:51  -181.407940  -2.76  -2.41
iter:   3 16:36:23  -181.359171c -3.47  -2.65
iter:   4 16:38:56  -181.160131c -3.97  -2.62
iter:   5 16:41:31  -181.150552c -4.46  -3.00
iter:   6 16:44:08  -181.142975c -4.54  -3.12
iter:   7 16:46:43  -181.140889c -4.72  -3.26
iter:   8 16:49:16  -181.139934c -5.11  -3.38
iter:   9 16:51:50  -181.141123c -5.40  -3.46
iter:  10 16:54:22  -181.144024c -5.24  -3.52
iter:  11 16:56:55  -181.139957c -5.34  -3.29
iter:  12 16:59:28  -181.138604c -5.81  -3.69
iter:  13 17:02:04  -181.138626c -6.17  -3.79
iter:  14 17:04:37  -181.138429c -6.31  -3.86
iter:  15 17:07:10  -181.138641c -6.16  -3.94
iter:  16 17:09:45  -181.138001c -6.38  -4.05c
iter:  17 17:12:18  -181.138446c -6.62  -3.95
iter:  18 17:14:52  -181.138181c -6.89  -4.18c
iter:  19 17:17:25  -181.138242c -7.14  -4.28c
iter:  20 17:19:58  -181.138237c -7.03  -4.34c
iter:  21 17:22:32  -181.138308c -7.27  -4.42c
iter:  22 17:25:07  -181.138098c -7.46c -4.47c

Converged after 22 iterations.

Dipole moment: (-29.875223, 0.691788, 0.137762) |e|*Ang

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

Kinetic:       -332.293310
Potential:      +60.778622
External:        +0.000000
XC:             +96.642934
Entropy (-ST):   -3.476387
Local:           -4.528152
--------------------------
Free energy:   -182.876292
Extrapolated:  -181.138098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51052    1.44881
  0   470     -0.48630    1.34705
  0   471     -0.47809    1.31047
  0   472     -0.47015    1.27416

  1   469     -0.44845    1.17114
  1   470     -0.43646    1.11243
  1   471     -0.42829    1.07193
  1   472     -0.41099    0.98555


Fermi level: -0.41388

No gap

Forces in eV/Ang:
  0 Au   -0.00337   -0.00086    0.01802
  1 Pd   -0.00780    0.00916   -0.02413
  2 Pd   -0.00490   -0.01024   -0.01163
  3 Pd    0.00828    0.01511    0.03715
  4 Au   -0.00660    0.00008    0.03042
  5 Pd   -0.02502   -0.00012   -0.04585
  6 Pd    0.00383   -0.01295   -0.01077
  7 Au    0.02706   -0.00719   -0.02541
  8 Pd    0.01151   -0.04155    0.01168
  9 Pd   -0.02364   -0.03156    0.02209
 10 Pd   -0.00643   -0.00270    0.02502
 11 Pd    0.07155   -0.04183   -0.02070
 12 Pd    0.03144   -0.00331    0.01581
 13 Pd    0.01376   -0.03243    0.04597
 14 Pd    0.01531   -0.03909    0.01015
 15 Pd   -0.00674   -0.00402    0.05548
 16 Pd   -0.00343    0.01681    0.04906
 17 Pd    0.01107   -0.01392    0.04419
 18 Pd    0.00384   -0.00168    0.00342
 19 Pd    0.00101    0.02454   -0.03657
 20 Au   -0.01493    0.01052    0.00720
 21 Pd   -0.01429   -0.00134   -0.00126
 22 Pd   -0.01114    0.01253    0.01038
 23 Pd    0.02170    0.05507   -0.02516
 24 Pd    0.00081    0.01809    0.01361
 25 Pd    0.02101   -0.01137    0.01670
 26 Pd   -0.00198    0.00240   -0.02253
 27 Pd    0.00878    0.00855    0.02097
 28 Pd    0.00375   -0.00189   -0.01740
 29 Pd   -0.01103    0.00327   -0.04335
 30 Pd    0.01955    0.00700    0.00318
 31 Au    0.01778   -0.00013    0.02329
 32 Pd    0.01368    0.00622   -0.02496
 33 Pd    0.00285    0.01565   -0.01899
 34 Au   -0.02249    0.01489   -0.03400
 35 Au    0.01306   -0.00167   -0.02960
 36 Pd   -0.01248    0.00170   -0.02387
 37 Au   -0.00343   -0.03584   -0.01162
 38 Au    0.01222   -0.00027    0.00199
 39 Au    0.00188    0.00478   -0.00685
 40 Pd    0.00380   -0.00688   -0.00055
 41 Pd   -0.00741    0.00926   -0.02607
 42 Pd   -0.03401   -0.00562    0.03879
 43 Pd   -0.01821   -0.00905    0.02489
 44 Pd   -0.01116   -0.00761   -0.02237
 45 Pd   -0.00841   -0.02108   -0.04024
 46 Pd   -0.01267   -0.02222   -0.00621
 47 Au    0.00227   -0.01398   -0.00612
 48 Pd    0.00360    0.00757   -0.03392
 49 Au   -0.01924   -0.00376   -0.01953
 50 Pd   -0.01309    0.00035    0.00510
 51 Pd   -0.00045   -0.00682   -0.00060
 52 Pd    0.00715    0.01098   -0.02302
 53 Pd    0.00433   -0.00020    0.00840
 54 Pd    0.00790    0.01181   -0.04508
 55 Pd   -0.02792    0.00688   -0.02966
 56 Pd   -0.00584    0.02540   -0.00536
 57 Pd   -0.02701   -0.01631    0.05138
 58 Pd    0.01090    0.03473    0.01274
 59 Pd   -0.01388    0.01153   -0.00453
 60 Pd   -0.01320    0.01559    0.05498
 61 Au    0.00745    0.02258   -0.00417
 62 Pd    0.00107    0.02697    0.02331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.704266   -0.029815    9.842870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.156109    2.462116    9.975266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548278   -0.002238    9.986919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938553    2.469181   10.002595    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.345024    3.287967   12.351240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957362    0.800462   12.320250    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553094    3.295340   12.353687    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134545    0.801660   12.314596    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551226    1.651285   14.637637    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977170    4.117693   14.745105    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359957    1.638184   14.661378    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746676    4.137712   14.779134    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.252006    4.934872   16.944094    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775307    2.451300   16.971233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937405    2.439751   16.936444    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557285    4.916984   10.049176    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.945071    7.347957   10.042587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.342013    4.929392    9.995051    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794209    7.385355    9.999749    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227723    8.190914   12.336687    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.786696    5.768314   12.343823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.354813    8.187105   12.327572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941289    5.746880   12.392007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367316    6.526534   14.730738    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785362    8.987839   14.625366    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220166    6.552058   14.644699    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630553    9.005339   14.615688    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.352699   -0.015973   16.929659    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642419    7.376057   16.926499    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536425    0.001852   16.913059    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.818347    7.385329   16.921784    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.361826   -0.003980    9.844334    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771600    2.463273    9.948452    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867074   -0.032958    9.973924    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.275405    2.429654    9.793982    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.717853    3.292563   12.309608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293038    0.792712   12.303804    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.221658    3.291960   12.301326    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796500    0.779616   12.300552    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.227699    1.638678   14.692462    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.637528    4.116112   14.655966    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721844    1.637699   14.674530    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136567    4.104659   14.649029    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514511    4.923407   16.939188    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129903    2.463012   16.951873    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712493    4.916843   16.955383    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.309284    2.487088   17.001323    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.192493    4.943085    9.807988    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.623934    7.389744   10.011893    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.737127    4.949116    9.845677    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139702    7.379836   10.043949    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549512    8.173541   12.357319    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123471    5.754026   12.342687    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.044909    8.183241   12.329620    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.652740    5.765929   12.309513    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052722    6.547517   14.634742    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468645    8.982439   14.661760    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537705    6.544321   14.644005    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963936    8.983918   14.645756    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.722702   -0.018094   16.942131    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945903    7.363046   16.933476    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.863258   -0.021535   17.123213    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111053    7.342330   16.949465    ( 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 17:28:49  -181.462444  -2.98
iter:   2 17:31:22  -183.667215  -2.77  -2.57
iter:   3 17:33:58  -181.268529  -3.10  -2.11
iter:   4 17:36:32  -181.152091  -4.08  -2.87
iter:   5 17:39:06  -181.150094c -4.72  -3.35
iter:   6 17:41:41  -181.147090c -5.10  -3.41
iter:   7 17:44:16  -181.145481c -5.38  -3.51
iter:   8 17:46:50  -181.145500c -5.61  -3.64
iter:   9 17:49:25  -181.144744c -5.95  -3.73
iter:  10 17:51:59  -181.145329c -6.09  -3.77
iter:  11 17:54:34  -181.144818c -6.09  -3.89
iter:  12 17:57:09  -181.144685c -6.38  -4.02c
iter:  13 17:59:44  -181.144810c -6.56  -4.13c
iter:  14 18:02:20  -181.144825c -6.97  -4.21c
iter:  15 18:04:55  -181.144538c -7.10  -4.28c
iter:  16 18:07:30  -181.144789c -7.16  -4.26c
iter:  17 18:10:05  -181.144556c -7.18  -4.36c
iter:  18 18:12:41  -181.144524c -7.25  -4.52c
iter:  19 18:15:17  -181.144577c -7.63c -4.64c

Converged after 19 iterations.

Dipole moment: (-29.732280, 0.778956, 0.135973) |e|*Ang

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

Kinetic:       -334.024858
Potential:      +62.198329
External:        +0.000000
XC:             +96.944775
Entropy (-ST):   -3.472455
Local:           -4.526596
--------------------------
Free energy:   -182.880805
Extrapolated:  -181.144577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51293    1.45369
  0   470     -0.48806    1.34961
  0   471     -0.47861    1.30746
  0   472     -0.47120    1.27356

  1   469     -0.44968    1.17139
  1   470     -0.43684    1.10846
  1   471     -0.42861    1.06764
  1   472     -0.41189    0.98414


Fermi level: -0.41506

No gap

Forces in eV/Ang:
  0 Au   -0.00583    0.00108    0.04002
  1 Pd   -0.00084    0.00918   -0.03117
  2 Pd    0.00386   -0.00797   -0.02762
  3 Pd    0.01060    0.01220    0.01612
  4 Au   -0.00973   -0.00595    0.03401
  5 Pd    0.00534   -0.00453   -0.00176
  6 Pd   -0.01762    0.00378    0.00942
  7 Au   -0.00543   -0.00562    0.00655
  8 Pd    0.00192   -0.02003    0.01570
  9 Pd   -0.01580    0.00100   -0.00296
 10 Pd   -0.01738   -0.00228    0.02700
 11 Pd    0.03431   -0.01052   -0.03411
 12 Pd    0.01186   -0.01212   -0.00489
 13 Pd    0.01758   -0.01062    0.01113
 14 Pd    0.01005   -0.02547    0.00260
 15 Pd   -0.00097    0.00770    0.02436
 16 Pd   -0.00867    0.00738    0.02745
 17 Pd    0.00235   -0.00647    0.03132
 18 Pd   -0.00330   -0.00663   -0.00163
 19 Pd    0.00797    0.00094   -0.01390
 20 Au    0.01084    0.01063    0.02305
 21 Pd   -0.00736    0.01936    0.01973
 22 Pd   -0.03601    0.01065    0.01679
 23 Pd   -0.00618    0.02638   -0.01687
 24 Pd    0.00999    0.01217    0.01340
 25 Pd    0.00253    0.00388    0.01464
 26 Pd    0.00110   -0.00106   -0.01066
 27 Pd    0.00226   -0.00045    0.01695
 28 Pd    0.00701    0.00121   -0.01767
 29 Pd   -0.00565   -0.00562   -0.02078
 30 Pd    0.00331    0.00370   -0.01126
 31 Au    0.00820    0.00027    0.04801
 32 Pd   -0.00348    0.00164   -0.01549
 33 Pd    0.00164    0.00416   -0.01313
 34 Au   -0.00561    0.00049   -0.01244
 35 Au    0.02476    0.00674    0.00550
 36 Pd    0.01996   -0.03229    0.00346
 37 Au    0.00477    0.01201   -0.01050
 38 Au   -0.02779   -0.01884    0.00859
 39 Au   -0.00459   -0.00542    0.01322
 40 Pd    0.01525    0.01612   -0.00869
 41 Pd    0.00833   -0.00477   -0.02963
 42 Pd   -0.00259    0.00073    0.01421
 43 Pd   -0.01132   -0.01676    0.00252
 44 Pd   -0.01057   -0.01731   -0.03003
 45 Pd   -0.00634   -0.00411   -0.04671
 46 Pd   -0.00748   -0.01936   -0.02738
 47 Au   -0.00572    0.00446    0.02461
 48 Pd    0.00697    0.00925   -0.03582
 49 Au   -0.00557    0.00371   -0.00513
 50 Pd   -0.00317   -0.00256   -0.01226
 51 Pd   -0.00354   -0.01798    0.01184
 52 Pd    0.02113    0.00976    0.01837
 53 Pd   -0.00264   -0.00692    0.01458
 54 Pd   -0.00352    0.01314   -0.00282
 55 Pd   -0.00302    0.01392   -0.01189
 56 Pd   -0.01562   -0.00828   -0.01046
 57 Pd   -0.00019   -0.00714    0.04197
 58 Pd    0.00731   -0.00520   -0.00046
 59 Pd   -0.00512    0.01443   -0.00743
 60 Pd    0.00503    0.01759    0.01133
 61 Au    0.00759    0.00637   -0.03876
 62 Pd   -0.00995    0.02364   -0.00236

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.940    54.940   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    261.408   261.408   1.1% |
Hamiltonian:                                33.535     0.165   0.0% |
 Atomic:                                     5.253     3.599   0.0% |
  XC Correction:                             1.654     1.654   0.0% |
 Calculate atomic Hamiltonians:             21.583    21.583   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 6.440     6.440   0.0% |
LCAO initialization:                       226.055     0.393   0.0% |
 LCAO eigensolver:                           9.330     0.004   0.0% |
  Calculate projections:                     0.184     0.184   0.0% |
  DenseAtomicCorrection:                     0.128     0.128   0.0% |
  Distribute overlap matrix:                 0.079     0.079   0.0% |
  Orbital Layouts:                           1.617     1.617   0.0% |
  Potential matrix:                          7.187     7.187   0.0% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                             214.159   214.159   0.9% |
 Set positions (LCAO WFS):                   2.173     0.504   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.244     1.244   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                1.107     1.107   0.0% |
Redistribute:                                0.118     0.118   0.0% |
SCF-cycle:                               23295.595   516.118   2.2% ||
 Davidson:                               20403.240  3880.970  16.2% |-----|
  Apply H:                                1853.968  1816.246   7.6% |--|
   HMM T:                                   37.722    37.722   0.2% |
  Subspace diag:                          3325.964     0.053   0.0% |
   calc_h_matrix:                         2368.073   591.847   2.5% ||
    Apply H:                              1776.226  1738.065   7.3% |--|
     HMM T:                                 38.161    38.161   0.2% |
   diagonalize:                             91.097    91.097   0.4% |
   rotate_psi:                             866.741   866.741   3.6% ||
  calc. matrices:                         7402.946  3790.395  15.8% |-----|
   Apply H:                               3612.550  3539.510  14.8% |-----|
    HMM T:                                  73.040    73.040   0.3% |
  diagonalize:                            2432.418  2432.418  10.1% |---|
  rotate_psi:                             1506.974  1506.974   6.3% |--|
 Density:                                 1539.080     0.012   0.0% |
  Atomic density matrices:                   3.804     3.804   0.0% |
  Mix:                                     599.449   599.449   2.5% ||
  Multipole moments:                         0.202     0.202   0.0% |
  Pseudo density:                          935.613   935.604   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              765.714     3.608   0.0% |
  Atomic:                                  132.679    97.907   0.4% |
   XC Correction:                           34.772    34.772   0.1% |
  Calculate atomic Hamiltonians:           472.739   472.739   2.0% ||
  Communicate:                               0.597     0.597   0.0% |
  Poisson:                                   2.004     2.004   0.0% |
  XC 3D grid:                              154.087   154.087   0.6% |
 Orthonormalize:                            71.444     0.003   0.0% |
  calc_s_matrix:                            12.184    12.184   0.1% |
  inverse-cholesky:                          1.032     1.032   0.0% |
  projections:                              39.344    39.344   0.2% |
  rotate_psi_s:                             18.881    18.881   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      92.795    92.795   0.4% |
-------------------------------------------------------------------
Total:                                             23965.555 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:15:59 2023
