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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 05:36:23 2023
Arch:   x86_64
Pid:    55955
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: -10760468.648328

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): 41564, 41666
  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: 42*54*135 grid
  Fine grid: 84*108*270 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 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.34 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:41:27  -178.854846
iter:   2 05:42:55  -165.990074  -1.27  -1.20
iter:   3 05:44:16  -158.300422  -1.57  -1.27
iter:   4 05:45:28  -144.598268  -0.73  -1.32
iter:   5 05:46:39  -155.186660  -1.43  -1.64
iter:   6 05:47:51  -141.056453  -1.78  -1.60
iter:   7 05:49:00  -139.147756  -2.21  -1.83
iter:   8 05:50:03  -138.218423  -2.27  -1.95
iter:   9 05:51:01  -137.970996  -2.66  -2.06
iter:  10 05:52:11  -137.991251c -3.04  -2.13
iter:  11 05:53:22  -138.492161  -3.06  -2.18
iter:  12 05:54:30  -137.757278  -2.77  -2.14
iter:  13 05:55:39  -137.557912  -3.23  -2.28
iter:  14 05:56:47  -137.542048c -3.71  -2.47
iter:  15 05:57:55  -137.523463c -4.13  -2.60
iter:  16 05:59:02  -137.592085c -3.62  -2.70
iter:  17 06:00:06  -137.577287c -3.92  -2.68
iter:  18 06:01:12  -137.498568c -4.28  -2.71
iter:  19 06:02:19  -137.493233c -4.50  -3.06
iter:  20 06:03:27  -137.489728c -4.68  -3.17
iter:  21 06:04:30  -137.488898c -4.85  -3.32
iter:  22 06:05:21  -137.488958c -5.38  -3.47
iter:  23 06:06:48  -137.491620c -5.61  -3.50
iter:  24 06:07:57  -137.488186c -5.50  -3.35
iter:  25 06:08:56  -137.488001c -6.36  -3.66
iter:  26 06:09:51  -137.488014c -6.39  -3.71
iter:  27 06:11:00  -137.487903c -5.73  -3.73
iter:  28 06:12:20  -137.487874c -6.32  -3.98
iter:  29 06:14:14  -137.487935c -6.75  -4.11c
iter:  30 06:16:02  -137.487992c -6.63  -4.13c
iter:  31 06:17:26  -137.487896c -6.69  -4.00
iter:  32 06:18:53  -137.487902c -6.94  -4.36c
iter:  33 06:20:20  -137.487903c -7.23  -4.49c
iter:  34 06:21:46  -137.487868c -7.88c -4.61c

Converged after 34 iterations.

Dipole moment: (-158.588035, -1.687674, 0.005936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.743675
Potential:      +33.403559
External:        +0.000000
XC:             +67.336239
Entropy (-ST):   -2.596976
Local:           -3.185503
--------------------------
Free energy:   -138.786356
Extrapolated:  -137.487868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43491    1.53284
  0   355     -0.41930    1.47468
  0   356     -0.40485    1.41679
  0   357     -0.38990    1.35319

  1   354     -0.37236    1.27419
  1   355     -0.35737    1.20352
  1   356     -0.35259    1.18052
  1   357     -0.33495    1.09405


Fermi level: -0.31609

No gap

Forces in eV/Ang:
  0 Au   -0.15636   -0.26073   -0.27563
  1 Au    0.31281    0.10942   -0.39602
  2 Pd   -0.13358    0.13764   -0.04300
  3 Pd    0.09364   -0.06858    0.02174
  4 Au   -0.23647    0.42051   -0.56074
  5 Pd   -0.36852   -0.07567   -0.32016
  6 Pd    0.10989    0.29149    0.06497
  7 Au    0.09292   -0.06649    0.20546
  8 Au    0.08416    0.04521   -0.21610
  9 Pd    0.08193   -0.29652   -0.05512
 10 Pd   -0.05254    0.14708    0.33730
 11 Pd   -0.00863   -0.22419   -0.02633
 12 Pd   -0.07367    0.16896   -0.12438
 13 Au   -0.08536   -0.08740    0.18199
 14 Au    0.14396   -0.06340   -0.16407
 15 Pd    0.14944    0.26018    0.10840
 16 Pd    0.16278    0.03643    0.24065
 17 Pd   -0.17503   -0.10057   -0.14591
 18 Pd   -0.17861   -0.10209    0.33403
 19 Au   -0.02916    0.10908    0.56524
 20 Au   -0.18965    0.01497    0.58483
 21 Pd    0.31861    0.12128    0.07946
 22 Pd    0.14161    0.08036   -0.36872
 23 Pd   -0.16018   -0.03765   -0.44115
 24 Pd    0.11767    0.04954    0.39759
 25 Pd   -0.01546   -0.11566    0.44631
 26 Pd    0.29874   -0.25599    0.06715
 27 Pd   -0.00625   -0.03376    0.10409
 28 Pd   -0.06296    0.00191   -0.17974
 29 Pd    0.06884    0.19910   -0.18399
 30 Pd   -0.30956   -0.26464   -0.06120
 31 Pd   -0.09876    0.19270   -0.12464
 32 Pd    0.23454   -0.27421   -0.02211
 33 Pd    0.04097    0.17657    0.12717
 34 Pd    0.00650   -0.02110    0.05130
 35 Pd    0.04482    0.08815    0.24276
 36 Pd   -0.12933   -0.13314   -0.06394
 37 Pd   -0.11434    0.35568   -0.18361
 38 Pd   -0.01672   -0.11276   -0.01437
 39 Pd   -0.06564   -0.23276   -0.17466
 40 Pd    0.00347    0.05528   -0.30067
 41 Pd    0.29740   -0.22944   -0.13983
 42 Pd    0.29428    0.01983    0.15943
 43 Pd    0.03970   -0.08556    0.30825
 44 Pd   -0.12629    0.02630   -0.19408
 45 Pd   -0.27179    0.05490   -0.11488
 46 Au   -0.19002    0.00338    0.17987
 47 Au    0.11814   -0.02581    0.11512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.265250   -0.026073    9.972437    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.107353    2.209587    9.960398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574748    4.044613   10.815087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802285    1.825346   10.821561    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257239    3.706460   11.582699    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448848    1.458196   11.606757    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984654    3.327117   12.464657    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.187771    1.092673   12.478706    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698930    2.936048   13.255937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903521    0.703229   13.272035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378039    2.579794   14.130663    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587244    0.344022   14.094300    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068705    2.215541   14.903881    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272350   -0.008740   14.934519    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807316    1.825865   15.719299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603050    4.056867   15.746546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501978    1.469406   16.579158    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263383    3.654352   16.540502    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160618    1.089114   17.407883    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970749    3.308875   17.431004    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876362    0.734379   18.252349    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722374    2.943655   18.201812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602268    0.374477   18.976380    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367274    2.561321   18.969138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883025    4.402244   10.039759    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664899    6.584369   10.044631    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.208352    8.402541   10.826102    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382668    6.226118   10.829796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864962    8.061889   11.620800    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082956    5.882963   11.620374    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533081    7.668793   12.452040    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758975    5.515882   12.445696    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304340    7.301396   13.275336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489797    5.147829   13.290264    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974315    6.960266   14.102063    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182960    4.772546   14.121209    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653511    6.582621   14.909926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859824    4.432858   14.897958    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381621    6.218218   15.734270    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171915    8.404864   15.718240    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076420    5.868581   16.525026    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900998    8.038755   16.541110    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798279    5.498596   17.390423    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568008    7.686702   17.405304    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473071    5.132802   18.174458    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.253707    7.334307   18.182378    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159477    4.764069   19.031240    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.985479    6.959795   19.024765    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:23:38  -143.124974  -1.39
iter:   2 06:25:05  -143.349924  -1.83  -1.90
iter:   3 06:26:20  -144.062361  -1.96  -1.90
iter:   4 06:27:41  -138.640263  -2.55  -1.87
iter:   5 06:28:56  -137.996662  -2.95  -2.29
iter:   6 06:30:31  -137.896590  -3.32  -2.53
iter:   7 06:31:45  -137.846857c -3.31  -2.63
iter:   8 06:32:53  -137.835511c -3.75  -2.79
iter:   9 06:33:57  -137.830309c -4.31  -2.90
iter:  10 06:35:01  -137.823092c -4.71  -2.97
iter:  11 06:36:10  -137.818122c -4.57  -3.05
iter:  12 06:37:20  -137.817485c -4.65  -3.17
iter:  13 06:38:31  -137.817560c -5.07  -3.30
iter:  14 06:39:43  -137.817575c -5.17  -3.38
iter:  15 06:40:54  -137.821822c -5.27  -3.53
iter:  16 06:42:04  -137.817225c -5.28  -3.34
iter:  17 06:43:15  -137.816646c -5.74  -3.65
iter:  18 06:44:25  -137.816521c -5.91  -3.85
iter:  19 06:45:49  -137.816426c -6.04  -3.93
iter:  20 06:46:59  -137.816338c -6.44  -4.05c
iter:  21 06:47:58  -137.816375c -6.61  -4.13c
iter:  22 06:48:51  -137.816258c -6.91  -4.10c
iter:  23 06:49:50  -137.816213c -6.95  -4.18c
iter:  24 06:51:02  -137.816183c -7.12  -4.31c
iter:  25 06:53:06  -137.816197c -7.04  -4.39c
iter:  26 06:54:32  -137.816208c -7.29  -4.47c
iter:  27 06:55:46  -137.816247c -7.48c -4.61c

Converged after 27 iterations.

Dipole moment: (-159.880754, -1.154841, 0.007901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.768155
Potential:      +40.872945
External:        +0.000000
XC:             +68.571274
Entropy (-ST):   -2.594802
Local:           -3.194911
--------------------------
Free energy:   -139.113648
Extrapolated:  -137.816247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43388    1.50267
  0   355     -0.42894    1.48401
  0   356     -0.40579    1.39056
  0   357     -0.39352    1.33736

  1   354     -0.37932    1.27299
  1   355     -0.36194    1.19083
  1   356     -0.35491    1.15675
  1   357     -0.34347    1.10048


Fermi level: -0.32330

No gap

Forces in eV/Ang:
  0 Au    0.06013   -0.05524    0.00107
  1 Au    0.13266   -0.08520   -0.02859
  2 Pd   -0.07204    0.06821   -0.03469
  3 Pd   -0.03296   -0.05632   -0.02508
  4 Au    0.01557   -0.06600   -0.21195
  5 Pd    0.01831   -0.04436   -0.15486
  6 Pd   -0.12081    0.06769   -0.02048
  7 Au   -0.11969    0.06383   -0.18667
  8 Au    0.05852    0.05690    0.02241
  9 Pd    0.05061   -0.06627   -0.01502
 10 Pd   -0.04758    0.02239   -0.08009
 11 Pd    0.06400   -0.04109   -0.05299
 12 Pd    0.09790    0.07218    0.11181
 13 Au   -0.04612   -0.09520    0.05210
 14 Au   -0.05800    0.04452    0.10314
 15 Pd   -0.09166    0.03906   -0.05339
 16 Pd   -0.00726   -0.05455   -0.05569
 17 Pd    0.10035   -0.00726    0.03219
 18 Pd    0.03358   -0.03689    0.16298
 19 Au    0.08630   -0.00586    0.20761
 20 Au   -0.05154    0.02023    0.16377
 21 Pd    0.02861    0.01968   -0.01736
 22 Pd    0.03669    0.02487   -0.22847
 23 Pd   -0.04846    0.03778   -0.17159
 24 Pd    0.06827    0.03063    0.19950
 25 Pd   -0.03536   -0.07644    0.16617
 26 Pd    0.01664   -0.03290   -0.04103
 27 Pd   -0.01363    0.11676    0.01959
 28 Pd   -0.04385    0.01616   -0.15631
 29 Pd    0.03518    0.05844   -0.11781
 30 Pd   -0.02607    0.05014    0.03927
 31 Pd   -0.07235    0.07348    0.06254
 32 Pd    0.00605   -0.09885   -0.02135
 33 Pd    0.00534    0.03534    0.05618
 34 Pd    0.03737    0.01801   -0.06597
 35 Pd   -0.03362   -0.03132   -0.06685
 36 Pd    0.00561   -0.06297   -0.00752
 37 Pd    0.04033    0.00655    0.05896
 38 Pd   -0.03778    0.00761   -0.00582
 39 Pd    0.01214    0.04341    0.04488
 40 Pd    0.02977   -0.02562    0.10158
 41 Pd    0.04747   -0.04498    0.01216
 42 Pd    0.06208   -0.02914    0.11220
 43 Pd    0.03612   -0.07559    0.17767
 44 Pd    0.01456    0.05374   -0.02471
 45 Pd   -0.05139   -0.02591   -0.06077
 46 Au   -0.18956    0.10703    0.01133
 47 Au    0.00507   -0.04067   -0.07058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.269731   -0.037268    9.967740    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.128753    2.201274    9.950034    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563763    4.055210   10.810170    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799967    1.817385   10.818930    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254969    3.705897   11.547441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444595    1.451547   11.582563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972075    3.340345   12.463336    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.175029    1.099172   12.459893    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707428    2.943669   13.254845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911030    0.690083   13.269268    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371408    2.585056   14.126952    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594776    0.335165   14.087478    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079168    2.227164   14.915126    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265319   -0.021698   14.943959    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802874    1.830100   15.728809    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594662    4.066110   15.742034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503956    1.463495   16.576684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272366    3.651720   16.541812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161523    1.082898   17.433295    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980598    3.310081   17.465819    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866856    0.737070   18.282244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731385    2.948140   18.201118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609151    0.378869   18.942500    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358653    2.565197   18.940819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893281    4.406789   10.070667    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660383    6.573168   10.072390    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215578    8.394110   10.822353    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380922    6.239543   10.833969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858596    8.063862   11.598889    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088385    5.893464   11.603012    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524533    7.670180   12.455682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748562    5.528076   12.451022    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309171    7.284730   13.272386    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491155    5.155161   13.299233    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978915    6.962060   14.095042    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179709    4.770329   14.117433    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651921    6.572731   14.907904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862665    4.439870   14.901822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376793    6.217159   15.733320    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172224    8.406000   15.720571    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080053    5.866474   16.531958    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911902    8.029339   16.540122    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810883    5.495445   17.406682    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573039    7.676129   17.432028    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472609    5.139714   18.168095    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.242781    7.332157   18.173072    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.133395    4.776977   19.035749    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.988155    6.954461   19.018307    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:58:00  -139.587219  -2.00
iter:   2 06:59:29  -141.660850  -2.14  -2.16
iter:   3 07:01:02  -139.662489  -2.40  -2.01
iter:   4 07:02:24  -137.984154  -3.13  -2.16
iter:   5 07:03:50  -137.928095  -3.58  -2.77
iter:   6 07:05:10  -137.907278c -4.23  -2.86
iter:   7 07:06:37  -137.900976c -4.35  -3.03
iter:   8 07:08:09  -137.897512c -4.36  -3.14
iter:   9 07:09:25  -137.897275c -4.94  -3.30
iter:  10 07:10:54  -137.896201c -5.24  -3.38
iter:  11 07:12:10  -137.896142c -5.21  -3.48
iter:  12 07:13:26  -137.895699c -5.43  -3.61
iter:  13 07:14:43  -137.895564c -5.85  -3.75
iter:  14 07:15:58  -137.895323c -5.90  -3.86
iter:  15 07:17:20  -137.895292c -6.14  -4.01c
iter:  16 07:18:33  -137.895244c -6.35  -4.11c
iter:  17 07:19:42  -137.895276c -6.64  -4.13c
iter:  18 07:20:49  -137.895194c -7.01  -4.22c
iter:  19 07:21:49  -137.895193c -7.10  -4.36c
iter:  20 07:23:03  -137.895185c -7.23  -4.46c
iter:  21 07:24:42  -137.895186c -7.42c -4.58c

Converged after 21 iterations.

Dipole moment: (-158.110229, -0.370030, 0.006336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.146006
Potential:      +41.917629
External:        +0.000000
XC:             +68.843213
Entropy (-ST):   -2.583997
Local:           -3.218024
--------------------------
Free energy:   -139.187184
Extrapolated:  -137.895186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43889    1.49950
  0   355     -0.43278    1.47623
  0   356     -0.40978    1.38260
  0   357     -0.39664    1.32516

  1   354     -0.38398    1.26746
  1   355     -0.36548    1.17964
  1   356     -0.35814    1.14389
  1   357     -0.34893    1.09854


Fermi level: -0.32916

No gap

Forces in eV/Ang:
  0 Au    0.05225   -0.01812   -0.00955
  1 Au    0.08048   -0.07979   -0.01102
  2 Pd    0.02329   -0.00515    0.03075
  3 Pd   -0.00882   -0.00787    0.02118
  4 Au   -0.01147   -0.02752   -0.12070
  5 Pd    0.01446    0.01144   -0.09145
  6 Pd   -0.07645   -0.04945    0.04248
  7 Au   -0.02423    0.02222    0.01956
  8 Au   -0.04973   -0.02565   -0.00695
  9 Pd   -0.03436    0.06040    0.01312
 10 Pd    0.04671   -0.04509   -0.09480
 11 Pd   -0.01187    0.05440   -0.03114
 12 Pd    0.00642   -0.04953    0.02901
 13 Au    0.07347    0.04038   -0.01286
 14 Au   -0.01277   -0.02032    0.06043
 15 Pd   -0.02681   -0.06036   -0.01066
 16 Pd   -0.00278   -0.02133   -0.19451
 17 Pd    0.08546    0.00312   -0.01810
 18 Pd    0.03869   -0.00661    0.04992
 19 Au    0.02415    0.02397    0.14996
 20 Au    0.00426   -0.01835    0.07739
 21 Pd   -0.03274   -0.00476   -0.01846
 22 Pd   -0.02116    0.00268   -0.07841
 23 Pd   -0.00616    0.04790   -0.03100
 24 Pd    0.00828   -0.00755    0.05287
 25 Pd   -0.01589   -0.00135    0.02121
 26 Pd   -0.05007    0.02895   -0.04461
 27 Pd    0.00080    0.02363    0.02014
 28 Pd   -0.00376    0.03193   -0.10901
 29 Pd   -0.03090   -0.00902   -0.07365
 30 Pd    0.04923    0.09238    0.05418
 31 Pd   -0.02566   -0.00125    0.15424
 32 Pd   -0.03038    0.07444    0.00599
 33 Pd    0.01332   -0.02706   -0.06704
 34 Pd   -0.01125    0.00186   -0.00804
 35 Pd   -0.00775   -0.03162   -0.06971
 36 Pd    0.00698    0.00657    0.05340
 37 Pd   -0.00414   -0.04920    0.09010
 38 Pd    0.02582   -0.00190    0.00265
 39 Pd    0.02912    0.05642    0.04678
 40 Pd    0.02334   -0.04411    0.05068
 41 Pd   -0.03195    0.00414   -0.03095
 42 Pd   -0.01521   -0.02086    0.07186
 43 Pd    0.01215   -0.02703    0.07315
 44 Pd    0.00832    0.00441    0.00837
 45 Pd    0.03925    0.00486   -0.01062
 46 Au   -0.10242    0.07225    0.00935
 47 Au   -0.01918   -0.00735   -0.05614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.277135   -0.045866    9.962493    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149888    2.188376    9.941577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561923    4.059413   10.812250    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798719    1.812920   10.821057    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250646    3.705434   11.513862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442001    1.450115   11.558883    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958119    3.340730   12.469183    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167977    1.103951   12.457573    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704378    2.943262   13.251723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909702    0.691175   13.269614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374970    2.582009   14.115532    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595765    0.337564   14.080603    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083146    2.225953   14.922036    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272108   -0.021531   14.947068    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800752    1.828315   15.739048    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589274    4.063337   15.739879    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505627    1.458796   16.551341    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285731    3.650377   16.538608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165629    1.078947   17.451874    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987139    3.314672   17.503257    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862489    0.735654   18.308228    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732769    2.950090   18.199019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609890    0.381459   18.916752    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353428    2.572776   18.922894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899023    4.407785   10.092126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656491    6.568049   10.088827    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.213807    8.392935   10.815509    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380359    6.247245   10.839053    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855303    8.068922   11.574795    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086680    5.897614   11.585306    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525631    7.681047   12.463838    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740556    5.533832   12.472861    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308697    7.286667   13.271971    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493789    5.155547   13.294354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979072    6.962774   14.091879    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177870    4.765971   14.108620    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651235    6.569009   14.913920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862164    4.438612   14.913929    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378452    6.215591   15.733224    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175750    8.412151   15.726316    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084547    5.860184   16.538823    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913890    8.024659   16.534405    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815725    5.491653   17.423551    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576807    7.667991   17.454019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472531    5.142986   18.165367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.241991    7.332509   18.167371    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.108630    4.791415   19.040111    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.987474    6.951353   19.009331    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:27:27  -138.401471  -2.32
iter:   2 07:28:30  -139.430931  -2.57  -2.41
iter:   3 07:29:33  -138.571672  -2.86  -2.21
iter:   4 07:30:36  -137.957864  -3.56  -2.37
iter:   5 07:31:38  -137.946230  -4.16  -3.05
iter:   6 07:32:41  -137.942444c -4.61  -3.14
iter:   7 07:33:48  -137.940523c -4.56  -3.25
iter:   8 07:34:57  -137.939351c -5.07  -3.39
iter:   9 07:36:08  -137.939656c -5.22  -3.52
iter:  10 07:37:21  -137.939675c -5.43  -3.62
iter:  11 07:38:34  -137.938862c -5.69  -3.58
iter:  12 07:39:47  -137.938757c -6.02  -3.87
iter:  13 07:40:53  -137.938724c -5.92  -3.94
iter:  14 07:41:51  -137.938648c -6.39  -4.10c
iter:  15 07:42:57  -137.938573c -6.48  -4.17c
iter:  16 07:44:00  -137.938568c -6.69  -4.29c
iter:  17 07:45:18  -137.938520c -6.90  -4.13c
iter:  18 07:46:41  -137.938474c -7.07  -4.42c
iter:  19 07:48:04  -137.938484c -7.26  -4.53c
iter:  20 07:49:16  -137.938502c -7.38  -4.61c
iter:  21 07:50:34  -137.938506c -7.76c -4.75c

Converged after 21 iterations.

Dipole moment: (-157.215773, 0.015890, 0.005751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.736079
Potential:      +43.184899
External:        +0.000000
XC:             +69.098768
Entropy (-ST):   -2.572766
Local:           -3.199712
--------------------------
Free energy:   -139.224890
Extrapolated:  -137.938506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44642    1.50317
  0   355     -0.43530    1.46049
  0   356     -0.41634    1.38262
  0   357     -0.40232    1.32127

  1   354     -0.38970    1.26358
  1   355     -0.37043    1.17187
  1   356     -0.36173    1.12939
  1   357     -0.35445    1.09341


Fermi level: -0.33571

No gap

Forces in eV/Ang:
  0 Au    0.02498    0.01330   -0.01054
  1 Au    0.01261   -0.04381    0.00168
  2 Pd    0.02254   -0.02224    0.03441
  3 Pd    0.01210    0.02301    0.01200
  4 Au    0.02923   -0.03873   -0.06400
  5 Pd    0.02127    0.02573   -0.04351
  6 Pd   -0.03590   -0.05048    0.03164
  7 Au    0.01401    0.02269   -0.00207
  8 Au   -0.04799   -0.03277    0.01463
  9 Pd   -0.03839    0.05080    0.01550
 10 Pd    0.03060   -0.00058   -0.09447
 11 Pd   -0.03337    0.03670   -0.04945
 12 Pd    0.00173   -0.03617    0.04699
 13 Au    0.05877    0.01361    0.02532
 14 Au   -0.02580   -0.01918    0.03623
 15 Pd    0.04277   -0.06006   -0.01818
 16 Pd    0.03131    0.01092   -0.10017
 17 Pd    0.03554   -0.00777   -0.04247
 18 Pd    0.00391    0.02510   -0.01064
 19 Au   -0.03031   -0.00402    0.08420
 20 Au    0.01828    0.00016    0.02221
 21 Pd   -0.02304   -0.03420   -0.00498
 22 Pd   -0.02200    0.01757   -0.01083
 23 Pd   -0.00564    0.00886   -0.00779
 24 Pd   -0.00956   -0.02649    0.00348
 25 Pd    0.00620    0.02362   -0.00548
 26 Pd   -0.04575    0.03441   -0.02153
 27 Pd   -0.00672   -0.01542   -0.00270
 28 Pd    0.00597    0.00625   -0.01762
 29 Pd   -0.03649   -0.02264   -0.00856
 30 Pd    0.02273    0.04450    0.02067
 31 Pd    0.00629   -0.01347    0.08651
 32 Pd   -0.00331    0.08126    0.02159
 33 Pd    0.00139   -0.03977   -0.04148
 34 Pd   -0.04897    0.00901    0.00332
 35 Pd    0.00130    0.00249   -0.04789
 36 Pd    0.04084    0.04702    0.07012
 37 Pd   -0.03206   -0.07076    0.08966
 38 Pd    0.03525   -0.01199   -0.02172
 39 Pd    0.04009    0.00851    0.03552
 40 Pd    0.00120   -0.03178   -0.01593
 41 Pd   -0.03919    0.00804   -0.03297
 42 Pd   -0.03145    0.00469    0.02628
 43 Pd   -0.00273    0.02991   -0.02893
 44 Pd   -0.01657   -0.02627    0.00529
 45 Pd    0.05256    0.02478    0.01969
 46 Au   -0.02206    0.02746    0.02473
 47 Au   -0.01562    0.00618   -0.01560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283858   -0.049376    9.957588    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.163535    2.176113    9.936133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562301    4.059742   10.817156    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799979    1.813338   10.823104    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252831    3.700157   11.484899    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442748    1.452146   11.539033    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945894    3.336385   12.475821    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165608    1.110139   12.453188    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697884    2.939686   13.252290    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905032    0.696031   13.271441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379367    2.582414   14.097314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592377    0.341676   14.069293    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086606    2.222721   14.933507    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281740   -0.022218   14.954363    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795510    1.825478   15.749415    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592941    4.055628   15.735716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511839    1.457929   16.527946    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296822    3.647964   16.530893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167256    1.080124   17.461971    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986368    3.315978   17.536489    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861586    0.735829   18.327277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732222    2.946567   18.197645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608438    0.386099   18.899268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348775    2.577203   18.909262    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901690    4.405006   10.106599    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655295    6.567581   10.099823    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.208323    8.395595   10.809430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378764    6.249880   10.841311    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853762    8.071870   11.559673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081733    5.897996   11.574494    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527012    7.690992   12.470183    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736692    5.536474   12.493908    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309597    7.295877   13.274557    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495199    5.151387   13.288513    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972427    6.964718   14.090110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176950    4.764775   14.098238    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656759    6.572855   14.926161    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857301    4.429477   14.932016    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383443    6.212740   15.729571    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183004    8.415043   15.733688    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086874    5.852980   16.539137    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911343    8.021979   16.526942    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815609    5.490618   17.436586    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578672    7.667776   17.462520    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469514    5.141372   18.163573    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.247055    7.336184   18.166499    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.091728    4.802816   19.046686    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.985661    6.950204   19.003083    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:52:39  -138.164129  -2.44
iter:   2 07:54:33  -138.029406  -3.07  -2.60
iter:   3 07:56:14  -137.977213c -3.74  -2.86
iter:   4 07:58:09  -137.988975c -4.18  -3.07
iter:   5 07:59:35  -137.969514c -4.47  -2.97
iter:   6 08:00:43  -137.964175c -4.72  -3.18
iter:   7 08:01:58  -137.962881c -4.85  -3.33
iter:   8 08:03:15  -137.962357c -5.17  -3.45
iter:   9 08:04:41  -137.962579c -5.33  -3.58
iter:  10 08:06:25  -137.962849c -5.49  -3.70
iter:  11 08:07:47  -137.963041c -5.67  -3.62
iter:  12 08:09:14  -137.962118c -6.07  -3.66
iter:  13 08:10:39  -137.962043c -6.45  -3.90
iter:  14 08:11:47  -137.961887c -6.32  -3.97
iter:  15 08:12:59  -137.961828c -6.38  -4.11c
iter:  16 08:14:06  -137.961733c -6.78  -4.26c
iter:  17 08:15:17  -137.961795c -7.04  -4.28c
iter:  18 08:16:38  -137.961733c -7.18  -4.26c
iter:  19 08:17:46  -137.961736c -6.97  -4.42c
iter:  20 08:19:02  -137.961752c -7.40c -4.64c

Converged after 20 iterations.

Dipole moment: (-156.897654, 0.444738, 0.004964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.679905
Potential:      +43.915898
External:        +0.000000
XC:             +69.281451
Entropy (-ST):   -2.564720
Local:           -3.196836
--------------------------
Free energy:   -139.244112
Extrapolated:  -137.961752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45293    1.50833
  0   355     -0.43685    1.44630
  0   356     -0.42197    1.38483
  0   357     -0.40730    1.32062

  1   354     -0.39488    1.26385
  1   355     -0.37480    1.16825
  1   356     -0.36351    1.11291
  1   357     -0.35778    1.08453


Fermi level: -0.34083

No gap

Forces in eV/Ang:
  0 Au   -0.00903    0.01250   -0.01124
  1 Au   -0.01258   -0.00126   -0.01838
  2 Pd    0.00651   -0.00976    0.02693
  3 Pd    0.01959    0.01906    0.00896
  4 Au    0.02931   -0.00653   -0.03286
  5 Pd    0.01333    0.01465   -0.02025
  6 Pd    0.01456   -0.01475    0.02319
  7 Au    0.01455   -0.01091    0.02107
  8 Au   -0.03500   -0.01344    0.02498
  9 Pd   -0.02820    0.02479    0.00296
 10 Pd    0.02470   -0.00111   -0.07240
 11 Pd   -0.01405    0.00876   -0.03046
 12 Pd   -0.02231   -0.02581    0.02283
 13 Au    0.03034    0.02299   -0.01638
 14 Au    0.00619   -0.00885    0.02290
 15 Pd    0.03675   -0.02276   -0.00932
 16 Pd    0.00991    0.01981   -0.03835
 17 Pd   -0.00168    0.00875   -0.02677
 18 Pd   -0.00005    0.02006   -0.01641
 19 Au   -0.04767   -0.00142    0.05017
 20 Au    0.00963    0.00801   -0.00009
 21 Pd   -0.01428   -0.01825   -0.00730
 22 Pd   -0.00707    0.01091    0.00570
 23 Pd    0.00179   -0.00500   -0.00569
 24 Pd   -0.00852   -0.01621    0.00315
 25 Pd    0.01116    0.01413    0.00229
 26 Pd   -0.00467    0.00215    0.00876
 27 Pd   -0.00949   -0.02629    0.00326
 28 Pd   -0.01011   -0.01017    0.03109
 29 Pd   -0.01711   -0.00816    0.02362
 30 Pd    0.01392    0.00370    0.00689
 31 Pd    0.00276   -0.01481    0.04489
 32 Pd   -0.01176    0.04709   -0.00047
 33 Pd    0.00119   -0.00891   -0.02412
 34 Pd   -0.01152   -0.01191    0.00200
 35 Pd    0.00308    0.01406   -0.03629
 36 Pd    0.01416    0.00960    0.03584
 37 Pd   -0.00284   -0.01939    0.04967
 38 Pd    0.03459   -0.02029   -0.00358
 39 Pd    0.02019   -0.02243    0.03512
 40 Pd   -0.01938   -0.02025   -0.01506
 41 Pd   -0.01712    0.01500   -0.01698
 42 Pd   -0.01695   -0.00001   -0.00800
 43 Pd    0.00343    0.02801   -0.05020
 44 Pd   -0.01629   -0.01218   -0.02649
 45 Pd    0.01601    0.01535    0.01130
 46 Au    0.01240   -0.00361    0.01797
 47 Au   -0.00600    0.01126    0.00836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.285788   -0.050152    9.953641    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.169524    2.170039    9.930175    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562391    4.059576   10.822654    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802988    1.815316   10.825094    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257594    3.697093   11.464922    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444725    1.454368   11.525564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941812    3.333725   12.481879    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165210    1.111426   12.453095    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690825    2.937104   13.256112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899679    0.700580   13.272293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384385    2.582358   14.078732    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589949    0.343957   14.059856    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085567    2.218463   14.942326    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289543   -0.019870   14.954979    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794168    1.823484   15.758163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598314    4.050053   15.732298    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515443    1.459701   16.511809    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302255    3.648325   16.524316    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168417    1.082722   17.466357    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980301    3.316653   17.560814    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861683    0.737197   18.337847    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730483    2.943167   18.195738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607456    0.389776   18.889525    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346492    2.578938   18.900291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902569    4.402111   10.116074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655876    6.568216   10.107264    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.206132    8.396089   10.807854    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376601    6.248603   10.843316    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850869    8.071883   11.555647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077818    5.898026   11.571682    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529246    7.696069   12.474406    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734282    5.536468   12.510129    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308191    7.304968   13.274970    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496173    5.149283   13.283149    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969065    6.963693   14.088893    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176634    4.765866   14.087983    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660514    6.574350   14.935931    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855705    4.423890   14.946966    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390098    6.208565   15.727844    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188782    8.413383   15.742344    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085347    5.846759   16.538502    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908816    8.022394   16.521487    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814294    5.489603   17.442332    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580575    7.670349   17.461670    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466139    5.139927   18.158228    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250264    7.339475   18.166673    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.083830    4.808341   19.052153    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.984239    6.950837   19.000884    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:20:50  -138.040220  -2.73
iter:   2 08:21:56  -138.039176  -3.46  -2.82
iter:   3 08:23:05  -138.145352c -3.71  -2.83
iter:   4 08:24:16  -137.973451c -4.19  -2.62
iter:   5 08:25:26  -137.971484c -4.74  -3.30
iter:   6 08:26:36  -137.970311c -4.98  -3.41
iter:   7 08:27:46  -137.969854c -5.19  -3.49
iter:   8 08:28:54  -137.969638c -5.48  -3.62
iter:   9 08:29:48  -137.970852c -5.60  -3.76
iter:  10 08:30:52  -137.969759c -5.73  -3.59
iter:  11 08:32:02  -137.969522c -6.16  -3.89
iter:  12 08:33:21  -137.969419c -6.33  -4.03c
iter:  13 08:34:36  -137.969411c -6.48  -4.14c
iter:  14 08:35:49  -137.969271c -6.61  -4.23c
iter:  15 08:37:02  -137.969222c -6.86  -4.41c
iter:  16 08:38:15  -137.969232c -7.09  -4.35c
iter:  17 08:39:29  -137.969191c -7.29  -4.46c
iter:  18 08:40:50  -137.969182c -7.40c -4.68c

Converged after 18 iterations.

Dipole moment: (-156.893179, 0.596997, 0.004891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.071102
Potential:      +44.213321
External:        +0.000000
XC:             +69.356860
Entropy (-ST):   -2.560157
Local:           -3.188183
--------------------------
Free energy:   -139.249260
Extrapolated:  -137.969182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45685    1.51188
  0   355     -0.43718    1.43570
  0   356     -0.42506    1.38536
  0   357     -0.41070    1.32258

  1   354     -0.39806    1.26484
  1   355     -0.37785    1.16862
  1   356     -0.36469    1.10410
  1   357     -0.35953    1.07849


Fermi level: -0.34380

No gap

Forces in eV/Ang:
  0 Au   -0.01396    0.00669    0.00014
  1 Au   -0.01493    0.01312   -0.00688
  2 Pd   -0.00250   -0.00180    0.02017
  3 Pd    0.00162    0.00548    0.00383
  4 Au    0.02516    0.00318   -0.00997
  5 Pd    0.00375    0.00142    0.01117
  6 Pd    0.02440    0.00122    0.00639
  7 Au    0.02229   -0.00743   -0.01863
  8 Au    0.00410   -0.00146    0.02147
  9 Pd   -0.00683   -0.00558    0.02035
 10 Pd   -0.00265    0.01566   -0.02621
 11 Pd    0.00030   -0.01098   -0.00153
 12 Pd   -0.00243    0.00561    0.00144
 13 Au   -0.00390   -0.00277   -0.00972
 14 Au   -0.00632   -0.00087   -0.00033
 15 Pd    0.02222    0.00522   -0.01246
 16 Pd    0.00518    0.01522    0.00965
 17 Pd   -0.02613    0.00374   -0.01438
 18 Pd   -0.00393    0.00637   -0.02050
 19 Au   -0.02556   -0.00616    0.00887
 20 Au   -0.00245    0.00913   -0.00697
 21 Pd   -0.00948    0.00397   -0.00498
 22 Pd    0.00450    0.00108    0.00954
 23 Pd    0.00503   -0.00769   -0.00408
 24 Pd   -0.00832    0.00018    0.00452
 25 Pd    0.00234    0.00075    0.01240
 26 Pd    0.00606   -0.00457    0.01689
 27 Pd   -0.00394   -0.01001   -0.00262
 28 Pd   -0.00220   -0.01565    0.05478
 29 Pd    0.00247   -0.00426    0.03561
 30 Pd   -0.00906   -0.02647   -0.00982
 31 Pd    0.00990   -0.00794   -0.01391
 32 Pd   -0.00181   -0.00382    0.00075
 33 Pd    0.00283    0.00534    0.00513
 34 Pd    0.00009   -0.00639    0.01533
 35 Pd    0.00746    0.00812   -0.00946
 36 Pd    0.01102   -0.00195   -0.00366
 37 Pd   -0.00201   -0.00145    0.01667
 38 Pd    0.00898    0.00492   -0.01290
 39 Pd    0.00117   -0.02245    0.00421
 40 Pd   -0.01055   -0.00039   -0.00339
 41 Pd    0.00204    0.00628    0.00716
 42 Pd   -0.01476    0.00046   -0.02732
 43 Pd    0.00350    0.02069   -0.05876
 44 Pd    0.00199    0.00071   -0.02808
 45 Pd   -0.01082    0.00096    0.01117
 46 Au    0.00766   -0.01071    0.00724
 47 Au   -0.00002    0.01460    0.00398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284390   -0.048882    9.953770    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.167352    2.171205    9.929634    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562573    4.058937   10.825393    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803416    1.816367   10.825711    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260944    3.696852   11.464057    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445793    1.454956   11.526796    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944490    3.333028   12.482997    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167795    1.110486   12.451635    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690333    2.936519   13.258984    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898222    0.701033   13.274573    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384789    2.583639   14.074258    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589624    0.343428   14.059220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084867    2.218162   14.942903    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.290009   -0.019399   14.953335    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793520    1.823201   15.758701    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601153    4.049691   15.730776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515952    1.461618   16.511495    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299760    3.649011   16.522449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168263    1.083895   17.463399    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976774    3.315926   17.561936    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861915    0.738191   18.336331    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728744    2.943079   18.194981    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607525    0.389943   18.891243    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347305    2.578150   18.900504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901327    4.401726   10.115924    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656350    6.568793   10.107837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.206185    8.396073   10.809646    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376059    6.247017   10.842994    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850597    8.070127   11.562090    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077570    5.897091   11.576029    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529080    7.693836   12.473645    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735529    5.535033   12.509873    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307428    7.306045   13.275106    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496461    5.149358   13.282862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968795    6.962817   14.090542    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177443    4.766823   14.086021    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662056    6.574577   14.936378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855523    4.422863   14.949886    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391771    6.208841   15.726484    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189376    8.411004   15.743642    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083915    5.846239   16.538216    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908225    8.023668   16.522016    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811982    5.489620   17.439147    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580923    7.673138   17.454216    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466214    5.139688   18.155140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.249911    7.339823   18.168235    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.085137    4.807155   19.052998    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.983939    6.952627   19.001288    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:42:22  -137.997517  -3.71
iter:   2 08:43:24  -138.093125  -3.81  -3.02
iter:   3 08:45:07  -138.020223c -4.05  -2.71
iter:   4 08:46:30  -137.971297c -4.76  -2.90
iter:   5 08:47:37  -137.970991c -5.69  -3.68
iter:   6 08:48:57  -137.970881c -5.89  -3.82
iter:   7 08:50:33  -137.970882c -6.11  -3.99
iter:   8 08:52:06  -137.970961c -6.33  -4.13c
iter:   9 08:53:44  -137.971114c -6.66  -4.23c
iter:  10 08:55:12  -137.970963c -6.85  -4.18c
iter:  11 08:56:39  -137.970998c -6.97  -4.37c
iter:  12 08:58:15  -137.970944c -7.10  -4.49c
iter:  13 08:59:41  -137.970922c -7.56c -4.67c

Converged after 13 iterations.

Dipole moment: (-156.984044, 0.555260, 0.005058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.753391
Potential:      +43.953285
External:        +0.000000
XC:             +69.300914
Entropy (-ST):   -2.560832
Local:           -3.191314
--------------------------
Free energy:   -139.251338
Extrapolated:  -137.970922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45690    1.51294
  0   355     -0.43719    1.43669
  0   356     -0.42488    1.38558
  0   357     -0.41065    1.32338

  1   354     -0.39776    1.26455
  1   355     -0.37798    1.17039
  1   356     -0.36483    1.10594
  1   357     -0.35945    1.07929


Fermi level: -0.34356

No gap

Forces in eV/Ang:
  0 Au   -0.00872   -0.00115   -0.00266
  1 Au    0.00232    0.00564   -0.01047
  2 Pd    0.00082   -0.00348    0.01100
  3 Pd   -0.00625   -0.00881    0.00406
  4 Au    0.00567    0.00455   -0.01091
  5 Pd   -0.00191   -0.00146    0.01275
  6 Pd    0.01575    0.00110    0.00266
  7 Au    0.00324   -0.00213   -0.01090
  8 Au    0.00719   -0.00228    0.00787
  9 Pd    0.00595   -0.00771    0.01347
 10 Pd    0.00523   -0.00138   -0.00865
 11 Pd    0.01029   -0.00735    0.01399
 12 Pd   -0.00272    0.01074   -0.00897
 13 Au   -0.00951    0.00909   -0.01937
 14 Au   -0.00146    0.00247    0.00169
 15 Pd   -0.00626    0.00680   -0.00147
 16 Pd   -0.00543    0.00328    0.01064
 17 Pd   -0.01065    0.00084   -0.00581
 18 Pd   -0.00132   -0.00551   -0.01011
 19 Au   -0.00492   -0.00157    0.00453
 20 Au   -0.00574    0.00683   -0.00006
 21 Pd   -0.00170    0.01366   -0.00688
 22 Pd    0.00956   -0.00145   -0.00384
 23 Pd   -0.00398   -0.00066   -0.00776
 24 Pd   -0.00426    0.00431    0.00574
 25 Pd   -0.00662   -0.00222    0.00676
 26 Pd    0.01028   -0.00264    0.00273
 27 Pd    0.00538    0.00098   -0.00688
 28 Pd   -0.00448   -0.00199    0.02926
 29 Pd    0.00613    0.00484    0.01532
 30 Pd   -0.00414   -0.00742   -0.00508
 31 Pd    0.00115   -0.00567   -0.01056
 32 Pd   -0.00098   -0.01145   -0.00597
 33 Pd    0.00550    0.00368    0.00236
 34 Pd    0.01216   -0.00551    0.01590
 35 Pd    0.00678   -0.00810    0.00581
 36 Pd   -0.00510   -0.00625   -0.01202
 37 Pd    0.00165    0.00288    0.00016
 38 Pd   -0.00105    0.00919   -0.00357
 39 Pd   -0.00663   -0.00374   -0.00006
 40 Pd   -0.00217    0.00007    0.01148
 41 Pd    0.01086    0.00321    0.01038
 42 Pd    0.00072   -0.00230   -0.00985
 43 Pd   -0.00231    0.00138   -0.02593
 44 Pd   -0.00020    0.00849   -0.01409
 45 Pd   -0.01743   -0.00510    0.01165
 46 Au   -0.00604    0.00004    0.00182
 47 Au    0.00266    0.00543    0.00153

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.461    44.461   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    194.689   194.689   1.6% ||
Hamiltonian:                                35.023     0.131   0.0% |
 Atomic:                                    14.600    12.862   0.1% |
  XC Correction:                             1.738     1.738   0.0% |
 Calculate atomic Hamiltonians:             13.831    13.831   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 6.346     6.346   0.1% |
LCAO initialization:                       146.179     0.376   0.0% |
 LCAO eigensolver:                           6.102     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.408     0.408   0.0% |
  Potential matrix:                          5.553     5.553   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             138.253   138.253   1.1% |
 Set positions (LCAO WFS):                   1.448     0.314   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.797     0.797   0.0% |
  ST tci:                                    0.266     0.266   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.808     0.808   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               11731.446   672.944   5.5% |-|
 Davidson:                                9579.224  1847.501  15.1% |-----|
  Apply H:                                1015.468   998.175   8.2% |--|
   HMM T:                                   17.293    17.293   0.1% |
  Subspace diag:                          1677.159     0.042   0.0% |
   calc_h_matrix:                         1254.932   274.947   2.2% ||
    Apply H:                               979.985   962.450   7.9% |--|
     HMM T:                                 17.535    17.535   0.1% |
   diagonalize:                             37.340    37.340   0.3% |
   rotate_psi:                             384.845   384.845   3.1% ||
  calc. matrices:                         3502.139  1596.610  13.1% |----|
   Apply H:                               1905.530  1871.648  15.3% |-----|
    HMM T:                                  33.881    33.881   0.3% |
  diagonalize:                             854.930   854.930   7.0% |--|
  rotate_psi:                              682.027   682.027   5.6% |-|
 Density:                                  912.607     0.009   0.0% |
  Atomic density matrices:                   3.101     3.101   0.0% |
  Mix:                                     350.361   350.361   2.9% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          558.978   558.970   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              535.214     2.369   0.0% |
  Atomic:                                  107.104    69.567   0.6% |
   XC Correction:                           37.538    37.538   0.3% |
  Calculate atomic Hamiltonians:           285.995   285.995   2.3% ||
  Communicate:                               0.399     0.399   0.0% |
  Poisson:                                   1.285     1.285   0.0% |
  XC 3D grid:                              138.062   138.062   1.1% |
 Orthonormalize:                            31.457     0.004   0.0% |
  calc_s_matrix:                             5.534     5.534   0.0% |
  inverse-cholesky:                          0.660     0.660   0.0% |
  projections:                              17.340    17.340   0.1% |
  rotate_psi_s:                              7.920     7.920   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      71.842    71.842   0.6% |
-------------------------------------------------------------------
Total:                                             12224.497 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 09:00:08 2023
