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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 18:12:09 2023
Arch:   x86_64
Pid:    61165
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

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: 224.19 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Au     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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     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 Pd     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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     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 18:15:42  -179.392313
iter:   2 18:16:55  -169.124820  -1.26  -1.20
iter:   3 18:18:09  -171.493566  -1.57  -1.26
iter:   4 18:19:21  -171.573450  -1.27  -1.25
iter:   5 18:20:27  -157.570291  -0.67  -1.28
iter:   6 18:21:36  -150.221410  -1.36  -1.59
iter:   7 18:23:35  -141.733917  -1.76  -1.77
iter:   8 18:24:55  -139.797326  -2.13  -1.82
iter:   9 18:26:05  -138.890524  -2.29  -1.90
iter:  10 18:27:10  -140.405510  -2.12  -2.02
iter:  11 18:28:20  -138.495026  -2.85  -2.01
iter:  12 18:29:33  -138.393307  -3.27  -2.17
iter:  13 18:30:50  -138.241434c -3.39  -2.19
iter:  14 18:32:07  -138.193509c -3.17  -2.24
iter:  15 18:33:26  -138.160155c -3.11  -2.31
iter:  16 18:34:44  -138.135102c -3.66  -2.42
iter:  17 18:36:02  -138.031021c -3.33  -2.50
iter:  18 18:37:21  -138.020930c -3.65  -2.74
iter:  19 18:38:37  -138.017387c -4.30  -2.91
iter:  20 18:39:51  -138.009988c -4.27  -3.01
iter:  21 18:41:07  -138.012857c -4.75  -3.15
iter:  22 18:42:25  -138.009674c -5.20  -3.20
iter:  23 18:43:36  -138.009913c -5.33  -3.29
iter:  24 18:44:51  -138.009417c -5.07  -3.35
iter:  25 18:46:14  -138.008560c -5.61  -3.40
iter:  26 18:47:50  -138.008444c -5.96  -3.51
iter:  27 18:49:26  -138.009260c -5.64  -3.56
iter:  28 18:51:00  -138.008714c -5.76  -3.70
iter:  29 18:52:26  -138.008635c -6.10  -3.60
iter:  30 18:54:10  -138.008545c -6.60  -3.98
iter:  31 18:55:30  -138.008373c -6.43  -4.00
iter:  32 18:56:45  -138.008364c -6.59  -4.21c
iter:  33 18:57:43  -138.008485c -7.07  -4.34c
iter:  34 18:58:39  -138.008391c -7.38  -4.46c
iter:  35 18:59:41  -138.008580c -7.38  -4.47c
iter:  36 19:00:41  -138.008562c -7.47c -4.47c

Converged after 36 iterations.

Dipole moment: (-156.784672, 0.907178, -0.103635) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -231.983776
Potential:      +28.569257
External:        +0.000000
XC:             +70.169546
Entropy (-ST):   -2.640509
Local:           -3.443334
--------------------------
Free energy:   -139.328816
Extrapolated:  -138.008562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39086    1.50991
  0   358     -0.37911    1.46516
  0   359     -0.35625    1.37096
  0   360     -0.33039    1.25453

  1   357     -0.32946    1.25018
  1   358     -0.30114    1.11351
  1   359     -0.28920    1.05424
  1   360     -0.27073    0.96195


Fermi level: -0.27834

No gap

Forces in eV/Ang:
  0 Pd    0.16566   -0.16822    0.37445
  1 Pd    0.08884   -0.09572    0.30950
  2 Pd   -0.14261    0.28181    0.00302
  3 Au   -0.10805   -0.04723   -0.43234
  4 Au    0.10472    0.19239   -0.61141
  5 Au    0.00449   -0.17328   -0.61581
  6 Pd   -0.02105    0.13377    0.07968
  7 Pd    0.15972   -0.08335   -0.09654
  8 Pd   -0.01250    0.12805    0.33463
  9 Pd   -0.03793   -0.12124    0.17133
 10 Pd   -0.04217    0.15312    0.35510
 11 Pd   -0.16465    0.00091    0.05109
 12 Pd    0.10362    0.10699   -0.08428
 13 Au    0.01109    0.01104   -0.06459
 14 Pd   -0.12119    0.15839   -0.14165
 15 Pd    0.04764   -0.03536   -0.18211
 16 Pd    0.08774    0.14699   -0.14907
 17 Pd    0.04990   -0.07302   -0.07779
 18 Pd    0.18235    0.08252    0.22579
 19 Pd    0.03701   -0.33028    0.21644
 20 Pd   -0.17315    0.22153   -0.03651
 21 Pd   -0.15727    0.08468   -0.13339
 22 Au   -0.02022    0.02732    0.28218
 23 Au    0.10729    0.11669    0.08582
 24 Pd    0.06165    0.07351    0.43385
 25 Pd    0.05823   -0.10123    0.47373
 26 Pd   -0.11741   -0.07541    0.14814
 27 Pd   -0.07822    0.15628    0.10775
 28 Pd   -0.06879   -0.23680   -0.20096
 29 Pd    0.06930    0.14412   -0.20353
 30 Pd   -0.05138   -0.16780   -0.17361
 31 Pd   -0.05898    0.08208   -0.02770
 32 Pd    0.13713   -0.08475   -0.08378
 33 Pd   -0.06419    0.06107    0.12436
 34 Pd   -0.01022    0.01672   -0.27898
 35 Pd    0.00288    0.01585    0.07568
 36 Pd    0.08269   -0.12904   -0.37686
 37 Pd    0.02999   -0.17928   -0.36328
 38 Pd   -0.19464   -0.17416   -0.23142
 39 Pd   -0.03935    0.28022   -0.27439
 40 Au   -0.14284   -0.34790   -0.09002
 41 Au    0.03781    0.21226   -0.16028
 42 Au    0.36647   -0.32953    0.73905
 43 Pd    0.22468   -0.09357    0.30307
 44 Pd   -0.00762    0.00364   -0.08105
 45 Au   -0.24515    0.18777    0.50968
 46 Pd   -0.08612   -0.10581   -0.24185
 47 Pd   -0.05134    0.06936   -0.01142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297452   -0.016822   10.037445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084956    2.189073   10.030950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573846    4.059030   10.819688    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782115    1.827482   10.776153    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291358    3.683648   11.577632    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.486148    1.448436   11.577192    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971561    3.311344   12.466128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194451    1.090987   12.448506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689264    2.944331   13.311009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891535    0.720758   13.294680    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379076    2.580398   14.132443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571642    0.366532   14.102042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086434    2.209344   14.907892    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281995    0.001104   14.909861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780801    1.848043   15.721541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592871    4.027314   15.717496    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494474    1.480462   16.540186    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285876    3.657106   16.547314    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196714    1.107574   17.397059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977366    3.264940   17.396124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878012    0.755035   18.190215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674787    2.939994   18.180527    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586085    0.369173   19.041470    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394022    2.576755   19.021835    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877423    4.404641   10.043385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672267    6.585812   10.047373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166738    8.420598   10.834201    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375471    6.245122   10.830162    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864379    8.038018   11.618677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083002    5.877466   11.618421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558900    7.678478   12.440799    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762954    5.504821   12.455390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294599    7.320342   13.269168    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479281    5.136278   13.289983    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972643    6.964047   14.069035    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178767    4.765316   14.104501    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674713    6.583031   14.878634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874257    4.379362   14.879992    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363829    6.212078   15.712564    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174544    8.456161   15.708267    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061788    5.828263   16.546091    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875040    8.082925   16.539065    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.805498    5.463660   17.448385    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586506    7.685900   17.404786    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484938    5.130536   18.185762    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256370    7.347594   18.244834    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169867    4.753149   18.989068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968532    6.969312   19.012111    ( 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 19:02:06  -150.196390  -1.46
iter:   2 19:03:06  -204.037021  -0.97  -1.72
iter:   3 19:04:17  -145.326008  -1.62  -1.36
iter:   4 19:05:34  -139.327935  -2.12  -1.92
iter:   5 19:06:51  -138.609713  -2.63  -2.30
iter:   6 19:08:06  -138.523614  -3.29  -2.45
iter:   7 19:09:23  -138.422132c -3.36  -2.52
iter:   8 19:10:38  -138.359610c -4.01  -2.63
iter:   9 19:11:54  -138.339687c -3.71  -2.79
iter:  10 19:13:11  -138.333141c -4.16  -2.95
iter:  11 19:14:27  -138.330260c -4.66  -3.07
iter:  12 19:15:44  -138.330244c -4.58  -3.16
iter:  13 19:17:00  -138.337682c -4.92  -3.23
iter:  14 19:18:20  -138.330163c -4.97  -3.20
iter:  15 19:19:37  -138.328573c -5.41  -3.39
iter:  16 19:20:53  -138.328311c -5.52  -3.53
iter:  17 19:22:09  -138.327707c -5.55  -3.67
iter:  18 19:23:25  -138.327267c -5.78  -3.84
iter:  19 19:24:41  -138.328340c -5.97  -3.87
iter:  20 19:25:57  -138.327387c -6.44  -3.79
iter:  21 19:27:13  -138.327235c -6.67  -4.02c
iter:  22 19:28:30  -138.327306c -6.51  -4.08c
iter:  23 19:29:45  -138.327205c -6.74  -4.21c
iter:  24 19:31:02  -138.327128c -7.09  -4.30c
iter:  25 19:32:58  -138.327297c -7.31  -4.36c
iter:  26 19:34:15  -138.327151c -7.19  -4.32c
iter:  27 19:35:28  -138.327112c -7.43c -4.39c

Converged after 27 iterations.

Dipole moment: (-151.236472, 1.523340, -0.103095) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.842896
Potential:      +37.078346
External:        +0.000000
XC:             +71.177878
Entropy (-ST):   -2.641365
Local:           -3.419757
--------------------------
Free energy:   -139.647794
Extrapolated:  -138.327112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38908    1.47446
  0   358     -0.38535    1.45988
  0   359     -0.36054    1.35671
  0   360     -0.33306    1.23141

  1   357     -0.33307    1.23145
  1   358     -0.30618    1.10095
  1   359     -0.30046    1.07258
  1   360     -0.27937    0.96726


Fermi level: -0.28592

No gap

Forces in eV/Ang:
  0 Pd    0.14772   -0.13352    0.15511
  1 Pd    0.06995   -0.07628    0.16497
  2 Pd   -0.04200    0.03697    0.12064
  3 Au    0.04067   -0.06741   -0.07695
  4 Au   -0.07019    0.06961   -0.23602
  5 Au   -0.07870    0.07616   -0.20807
  6 Pd   -0.01846    0.01645    0.01614
  7 Pd   -0.06079    0.07597    0.08378
  8 Pd    0.06999   -0.08102   -0.13655
  9 Pd    0.06841    0.04064   -0.10350
 10 Pd    0.04281    0.02716   -0.18767
 11 Pd    0.01029    0.05083   -0.17744
 12 Pd   -0.03286    0.06812   -0.05670
 13 Au   -0.03547   -0.00258   -0.02525
 14 Pd   -0.03026    0.08926   -0.01440
 15 Pd   -0.05618    0.03610    0.02333
 16 Pd    0.04690   -0.00045    0.11184
 17 Pd    0.02391   -0.10168    0.00976
 18 Pd    0.02832    0.02696    0.11083
 19 Pd    0.01641   -0.08576    0.11040
 20 Pd   -0.01091    0.02400   -0.02517
 21 Pd    0.04505   -0.14127   -0.04859
 22 Au   -0.03281    0.08222    0.04267
 23 Au   -0.02143    0.02665    0.01233
 24 Pd    0.00629    0.05741    0.26470
 25 Pd    0.01514   -0.04188    0.20324
 26 Pd    0.02163   -0.04738    0.07910
 27 Pd    0.00969    0.03396    0.07148
 28 Pd   -0.08011    0.00214   -0.15755
 29 Pd   -0.01443    0.05439   -0.15797
 30 Pd   -0.04068    0.04621    0.06288
 31 Pd   -0.06035   -0.00024    0.05671
 32 Pd    0.01953   -0.08465   -0.00413
 33 Pd    0.07334   -0.07166   -0.10096
 34 Pd   -0.00128   -0.05351   -0.03508
 35 Pd   -0.04192   -0.02320   -0.15479
 36 Pd   -0.10586   -0.04425    0.02572
 37 Pd    0.01381    0.09525    0.04350
 38 Pd   -0.01816    0.03187    0.00297
 39 Pd   -0.04644   -0.05021    0.03184
 40 Au    0.14280    0.06441    0.00927
 41 Au    0.05117   -0.16824    0.04418
 42 Au   -0.07321    0.06252    0.22805
 43 Pd   -0.00179    0.01424    0.10211
 44 Pd    0.12383   -0.04774   -0.05199
 45 Au    0.00731    0.06395    0.16853
 46 Pd   -0.04859   -0.02780   -0.16822
 47 Pd   -0.07991    0.08292   -0.18600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318710   -0.036462   10.064382    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095262    2.177862   10.057557    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565603    4.069882   10.834006    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784431    1.818433   10.757115    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285479    3.696297   11.535686    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476957    1.453442   11.538445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968896    3.316366   12.469868    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190947    1.098041   12.456180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697242    2.937710   13.302583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898741    0.722767   13.286399    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383162    2.587130   14.118451    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569068    0.372557   14.082261    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084939    2.219851   14.899256    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278061    0.001053   14.905392    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774439    1.862230   15.716580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587332    4.030763   15.716060    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502032    1.483791   16.549964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289849    3.643417   16.546676    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204256    1.112657   17.415345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980156    3.247210   17.414144    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872739    0.762968   18.186403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676488    2.925258   18.171720    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581745    0.379513   19.053004    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393960    2.582588   19.025266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879585    4.413114   10.084632    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675396    6.578537   10.082279    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166590    8.413267   10.846953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374815    6.252729   10.841083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853335    8.032821   11.595444    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082893    5.887206   11.595079    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552912    7.680073   12.444230    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754469    5.506681   12.461450    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300062    7.308395   13.266752    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486465    5.129221   13.280921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972257    6.958112   14.058471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173882    4.762940   14.087962    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664114    6.574836   14.872998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876578    4.386485   14.876769    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357206    6.211834   15.707588    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168153    8.456681   15.705714    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075366    5.827864   16.545113    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881953    8.067940   16.540595    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.805285    5.463459   17.492326    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591465    7.685429   17.423820    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499388    5.124981   18.177756    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.251591    7.359467   18.276468    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162147    4.747431   18.963634    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957913    6.980702   18.989881    ( 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 19:37:22  -143.000664  -1.95
iter:   2 19:38:47  -172.643806  -1.36  -1.92
iter:   3 19:40:00  -141.884323  -1.97  -1.53
iter:   4 19:41:15  -138.837840  -2.50  -2.11
iter:   5 19:42:23  -138.486927  -3.09  -2.52
iter:   6 19:43:27  -138.486721c -3.69  -2.79
iter:   7 19:44:24  -138.442328c -4.16  -2.83
iter:   8 19:45:12  -138.433313c -4.44  -3.01
iter:   9 19:46:13  -138.430167c -4.43  -3.10
iter:  10 19:47:21  -138.427425c -4.79  -3.25
iter:  11 19:49:02  -138.426871c -5.31  -3.36
iter:  12 19:50:38  -138.426114c -5.12  -3.46
iter:  13 19:52:15  -138.430275c -5.38  -3.57
iter:  14 19:53:41  -138.426560c -5.50  -3.48
iter:  15 19:55:00  -138.426377c -5.91  -3.61
iter:  16 19:57:02  -138.426141c -5.79  -3.78
iter:  17 19:58:33  -138.426289c -6.35  -3.96
iter:  18 19:59:54  -138.425911c -6.26  -4.06c
iter:  19 20:01:28  -138.425879c -6.31  -4.16c
iter:  20 20:03:05  -138.425638c -6.75  -4.28c
iter:  21 20:04:38  -138.425772c -7.10  -4.20c
iter:  22 20:06:04  -138.425743c -7.29  -4.42c
iter:  23 20:07:24  -138.425824c -7.11  -4.56c
iter:  24 20:09:25  -138.425800c -7.54c -4.83c

Converged after 24 iterations.

Dipole moment: (-150.309973, 2.381688, -0.102862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.352353
Potential:      +36.501040
External:        +0.000000
XC:             +71.159667
Entropy (-ST):   -2.632157
Local:           -3.418076
--------------------------
Free energy:   -139.741879
Extrapolated:  -138.425800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39485    1.46838
  0   358     -0.38973    1.44818
  0   359     -0.36525    1.34520
  0   360     -0.33850    1.22246

  1   357     -0.33892    1.22449
  1   358     -0.31263    1.09660
  1   359     -0.30896    1.07839
  1   360     -0.28469    0.95721


Fermi level: -0.29325

No gap

Forces in eV/Ang:
  0 Pd    0.08400   -0.05381    0.04518
  1 Pd    0.04253   -0.05929    0.05866
  2 Pd   -0.00695   -0.05233    0.04593
  3 Au    0.04274   -0.02730   -0.04201
  4 Au   -0.02504   -0.00917   -0.13376
  5 Au    0.00766    0.04155   -0.11605
  6 Pd   -0.01914   -0.01785    0.03238
  7 Pd   -0.09518    0.07126    0.10455
  8 Pd    0.01680   -0.04138   -0.12086
  9 Pd    0.02138    0.03695   -0.05507
 10 Pd    0.00283   -0.02998   -0.16949
 11 Pd    0.03027    0.02103   -0.05713
 12 Pd   -0.02346   -0.00012    0.00808
 13 Au   -0.05173    0.00678    0.05882
 14 Pd    0.03344   -0.05854   -0.02734
 15 Pd   -0.03195    0.02500    0.02343
 16 Pd   -0.00386   -0.07896   -0.00198
 17 Pd    0.03072   -0.00614   -0.08570
 18 Pd   -0.03329   -0.03184    0.02180
 19 Pd    0.01126    0.06513    0.02840
 20 Pd    0.05407   -0.06301   -0.02067
 21 Pd    0.05625   -0.05679   -0.00783
 22 Au   -0.03495    0.02726   -0.00211
 23 Au   -0.03358   -0.01909    0.05137
 24 Pd   -0.01142    0.00025    0.07430
 25 Pd    0.00512    0.00563    0.02629
 26 Pd    0.05422   -0.00454    0.01931
 27 Pd    0.03165   -0.02889   -0.00059
 28 Pd   -0.02184    0.04842   -0.09319
 29 Pd   -0.04683   -0.01031   -0.08957
 30 Pd   -0.04335    0.08881    0.15034
 31 Pd   -0.02111    0.00015    0.14517
 32 Pd   -0.02235    0.01004    0.05869
 33 Pd    0.00967   -0.02885   -0.02951
 34 Pd   -0.02622    0.01633    0.01705
 35 Pd   -0.01519   -0.00104   -0.07735
 36 Pd   -0.03935    0.01447    0.10795
 37 Pd   -0.00200    0.05855    0.11547
 38 Pd    0.05439    0.03377    0.06041
 39 Pd   -0.00276   -0.05798    0.05364
 40 Au   -0.00138    0.01682   -0.07233
 41 Au    0.06670    0.02160   -0.05435
 42 Au   -0.01909    0.00281    0.10626
 43 Pd   -0.02678    0.02433    0.02402
 44 Pd    0.04770   -0.01146   -0.05003
 45 Au    0.01364    0.00910    0.03737
 46 Pd    0.01129    0.01821   -0.07744
 47 Pd   -0.06969    0.08331   -0.06048

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340467   -0.053244   10.085050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106190    2.164060   10.079256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559927    4.069495   10.845659    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790114    1.810728   10.738815    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281170    3.701725   11.493751    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475055    1.458999   11.500149    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964891    3.317172   12.476963    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177785    1.109862   12.472960    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702249    2.931041   13.286262    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903831    0.727317   13.277715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384402    2.586973   14.093331    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570517    0.377708   14.067821    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082326    2.224776   14.896437    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269230    0.002183   14.911740    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775652    1.860427   15.709006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581368    4.035157   15.716651    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505157    1.475163   16.551006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296385    3.636941   16.532763    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204265    1.110742   17.427690    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983246    3.246538   17.427253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876687    0.759226   18.181583    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683317    2.913008   18.165845    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574849    0.387385   19.060280    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390381    2.583260   19.035146    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879432    4.416968   10.115205    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677971    6.575592   10.104139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173019    8.409137   10.856047    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378248    6.253069   10.846088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845483    8.035124   11.571199    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076839    5.890852   11.571299    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543810    7.691544   12.465343    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747716    5.508406   12.484600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300396    7.304745   13.273520    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489471    5.123379   13.275137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968115    6.958749   14.053774    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170028    4.762195   14.071946    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655811    6.572523   14.882120    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877458    4.395191   14.887994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360465    6.214460   15.711811    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165076    8.451958   15.709185    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.077859    5.825651   16.532904    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894643    8.068876   16.530966    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.807201    5.459482   17.532542    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592124    7.687641   17.437760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511208    5.121463   18.166596    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248781    7.367276   18.299339    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160087    4.746809   18.940442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943356    6.997770   18.973301    ( 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 20:12:02  -139.493981  -2.16
iter:   2 20:13:23  -149.991256  -2.00  -2.25
iter:   3 20:14:53  -139.191109  -2.49  -1.77
iter:   4 20:16:36  -138.525208  -3.12  -2.41
iter:   5 20:18:03  -138.495502  -3.66  -2.89
iter:   6 20:19:28  -138.485133c -4.41  -3.00
iter:   7 20:20:47  -138.480815c -4.45  -3.14
iter:   8 20:22:03  -138.480173c -4.63  -3.28
iter:   9 20:23:19  -138.478683c -5.10  -3.42
iter:  10 20:24:29  -138.480976c -5.22  -3.53
iter:  11 20:25:40  -138.477938c -5.42  -3.54
iter:  12 20:27:00  -138.478054c -5.50  -3.69
iter:  13 20:28:20  -138.478050c -6.02  -3.81
iter:  14 20:29:59  -138.477886c -6.19  -3.92
iter:  15 20:31:15  -138.477736c -6.04  -3.92
iter:  16 20:32:21  -138.477863c -6.33  -4.20c
iter:  17 20:33:23  -138.477579c -6.85  -4.21c
iter:  18 20:34:28  -138.477758c -7.14  -4.25c
iter:  19 20:35:35  -138.477796c -7.12  -4.32c
iter:  20 20:37:00  -138.477754c -7.09  -4.36c
iter:  21 20:38:36  -138.477807c -7.36  -4.51c
iter:  22 20:40:10  -138.477838c -7.62c -4.63c

Converged after 22 iterations.

Dipole moment: (-150.767622, 3.415797, -0.100455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.589984
Potential:      +36.605190
External:        +0.000000
XC:             +71.215903
Entropy (-ST):   -2.619929
Local:           -3.398983
--------------------------
Free energy:   -139.787803
Extrapolated:  -138.477838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40320    1.47026
  0   358     -0.39475    1.43670
  0   359     -0.37173    1.33910
  0   360     -0.34555    1.21855

  1   357     -0.34434    1.21281
  1   358     -0.32311    1.10952
  1   359     -0.31309    1.05980
  1   360     -0.29051    0.94701


Fermi level: -0.30112

No gap

Forces in eV/Ang:
  0 Pd    0.02360   -0.00524    0.00300
  1 Pd    0.01633   -0.04562   -0.01657
  2 Pd   -0.01128   -0.02485   -0.02681
  3 Au    0.02363    0.01404   -0.02975
  4 Au    0.01864   -0.03658   -0.04359
  5 Au    0.05090   -0.02589   -0.05614
  6 Pd   -0.00167   -0.01620    0.03920
  7 Pd   -0.03684    0.00240    0.04004
  8 Pd   -0.04111    0.00725   -0.02015
  9 Pd   -0.03371    0.01553   -0.00543
 10 Pd   -0.04396   -0.01668   -0.06136
 11 Pd    0.00560    0.00996   -0.03804
 12 Pd    0.01768   -0.04610    0.06238
 13 Au    0.01382    0.00197    0.09671
 14 Pd    0.01883   -0.04270   -0.03446
 15 Pd    0.00989   -0.02728   -0.01862
 16 Pd    0.00540    0.01765   -0.03093
 17 Pd   -0.03341   -0.02659   -0.06597
 18 Pd   -0.02732    0.00093   -0.01640
 19 Pd    0.02340    0.04574   -0.03274
 20 Pd    0.02869   -0.02387   -0.03914
 21 Pd    0.03425    0.01051   -0.00781
 22 Au   -0.01245   -0.02346   -0.01454
 23 Au    0.00001   -0.01173   -0.00698
 24 Pd    0.00436   -0.02738   -0.02957
 25 Pd    0.01604    0.01401    0.00306
 26 Pd    0.01926    0.01721    0.00717
 27 Pd   -0.01243   -0.02479    0.00127
 28 Pd    0.03708    0.01130   -0.00513
 29 Pd   -0.02160   -0.02599    0.01129
 30 Pd   -0.01302    0.02322    0.05864
 31 Pd    0.00522    0.02470    0.07585
 32 Pd   -0.05303    0.06899    0.03365
 33 Pd   -0.02310    0.03336    0.03305
 34 Pd   -0.02840    0.05890   -0.00897
 35 Pd   -0.00347    0.00001   -0.05858
 36 Pd    0.03488    0.01626    0.12540
 37 Pd    0.00383   -0.03950    0.09536
 38 Pd    0.02372    0.01993    0.03342
 39 Pd    0.01177   -0.00849    0.03491
 40 Au    0.00341    0.05296   -0.03365
 41 Au    0.00466   -0.00075   -0.02384
 42 Au   -0.03070    0.02591    0.02516
 43 Pd   -0.02840   -0.01029    0.00753
 44 Pd    0.00263   -0.01007   -0.02619
 45 Au   -0.01320   -0.02155   -0.03108
 46 Pd    0.02781    0.02211   -0.01045
 47 Pd   -0.01654    0.02710   -0.02476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350666   -0.059888   10.093311    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111846    2.153961   10.085119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556179    4.067857   10.846340    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794448    1.809806   10.728499    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282085    3.699898   11.473884    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480071    1.457234   11.479804    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963514    3.316022   12.483958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170147    1.113342   12.482318    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698969    2.929956   13.279720    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901390    0.730332   13.274451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379487    2.585787   14.079086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571034    0.380753   14.057712    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083984    2.221280   14.902691    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268722    0.002674   14.924777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777409    1.856474   15.702302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580799    4.032951   15.714018    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507486    1.476202   16.548264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293998    3.630510   16.521321    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201887    1.111163   17.430568    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987239    3.249750   17.428161    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880334    0.756608   18.175105    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689111    2.910178   18.162442    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571303    0.387271   19.061616    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389762    2.582729   19.036795    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880284    4.415358   10.123117    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680984    6.575793   10.113712    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176645    8.409525   10.860515    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377202    6.251060   10.848700    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847208    8.036150   11.562569    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072905    5.889609   11.564844    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539507    7.696862   12.477374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745918    5.512227   12.499724    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294508    7.311279   13.278821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487921    5.125665   13.277231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963583    6.965707   14.050089    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168216    4.761779   14.059305    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657389    6.573000   14.898887    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878438    4.392583   14.901665    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363151    6.217313   15.716085    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165141    8.450289   15.713733    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080253    5.831501   16.525881    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898713    8.067441   16.525941    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.804076    5.461565   17.550088    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589485    7.686620   17.444196    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515680    5.118800   18.159916    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.245670    7.367759   18.304419    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162195    4.748701   18.931042    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936932    7.006169   18.964082    ( 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 20:42:15  -138.637552  -2.67
iter:   2 20:43:39  -140.420432  -2.84  -2.66
iter:   3 20:45:18  -138.516328  -3.22  -2.13
iter:   4 20:46:59  -138.502668  -4.08  -3.08
iter:   5 20:48:17  -138.498932c -4.77  -3.17
iter:   6 20:49:37  -138.497284c -4.86  -3.33
iter:   7 20:51:08  -138.497103c -5.05  -3.44
iter:   8 20:52:39  -138.497384c -5.28  -3.62
iter:   9 20:54:12  -138.496700c -5.69  -3.74
iter:  10 20:55:44  -138.497618c -5.81  -3.84
iter:  11 20:57:14  -138.496363c -5.83  -3.76
iter:  12 20:58:47  -138.496079c -6.16  -4.05c
iter:  13 21:00:13  -138.496399c -6.57  -4.13c
iter:  14 21:01:41  -138.496154c -6.72  -4.15c
iter:  15 21:03:10  -138.496087c -6.70  -4.34c
iter:  16 21:04:28  -138.496261c -7.03  -4.48c
iter:  17 21:05:45  -138.496125c -7.21  -4.42c
iter:  18 21:07:11  -138.496111c -7.51c -4.62c

Converged after 18 iterations.

Dipole moment: (-150.663564, 3.812116, -0.099152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.091255
Potential:      +36.114473
External:        +0.000000
XC:             +71.181720
Entropy (-ST):   -2.615349
Local:           -3.393375
--------------------------
Free energy:   -139.803786
Extrapolated:  -138.496111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40714    1.47079
  0   358     -0.39779    1.43362
  0   359     -0.37473    1.33551
  0   360     -0.34953    1.21941

  1   357     -0.34663    1.20554
  1   358     -0.32816    1.11568
  1   359     -0.31446    1.04762
  1   360     -0.29367    0.94378


Fermi level: -0.30493

No gap

Forces in eV/Ang:
  0 Pd    0.00660    0.00190   -0.01002
  1 Pd    0.00997   -0.03143   -0.01452
  2 Pd   -0.00048   -0.01188   -0.00955
  3 Au    0.02075    0.01099   -0.00313
  4 Au    0.00970   -0.03147   -0.00589
  5 Au    0.02325   -0.01689   -0.02911
  6 Pd    0.00743   -0.01347    0.01192
  7 Pd   -0.00774   -0.00840    0.01600
  8 Pd   -0.03158    0.01144   -0.02191
  9 Pd   -0.02863    0.00758   -0.01205
 10 Pd   -0.02988   -0.00838   -0.03706
 11 Pd    0.00312    0.00281   -0.00797
 12 Pd    0.00050   -0.02628    0.04204
 13 Au    0.00379    0.01106    0.05570
 14 Pd    0.02969   -0.04214   -0.01195
 15 Pd    0.00536   -0.01710   -0.01269
 16 Pd   -0.02143    0.00180   -0.02099
 17 Pd    0.00024    0.01900   -0.04183
 18 Pd   -0.00422    0.00181    0.00452
 19 Pd    0.00758    0.02076   -0.03043
 20 Pd    0.00379    0.00922   -0.03764
 21 Pd    0.00971    0.01829   -0.01420
 22 Au    0.00451   -0.02560   -0.02113
 23 Au    0.01251   -0.00975   -0.02137
 24 Pd    0.00456   -0.02197   -0.01404
 25 Pd    0.01082    0.00996    0.00772
 26 Pd    0.01805    0.00545    0.02236
 27 Pd   -0.01441   -0.02209    0.02853
 28 Pd    0.02473    0.00493    0.01299
 29 Pd   -0.00312   -0.01228    0.03947
 30 Pd    0.00507   -0.00213    0.03732
 31 Pd    0.00007    0.01312    0.04263
 32 Pd   -0.03856    0.04738    0.01348
 33 Pd   -0.01541    0.02589    0.01548
 34 Pd   -0.01182    0.03262   -0.01534
 35 Pd   -0.00360    0.00446   -0.01406
 36 Pd    0.02227    0.00533    0.07390
 37 Pd   -0.00409   -0.01511    0.04386
 38 Pd    0.02686   -0.00614    0.01976
 39 Pd    0.01151    0.00721    0.02529
 40 Au   -0.03788    0.00114   -0.02899
 41 Au    0.00703    0.04051   -0.01822
 42 Au    0.00233    0.00211    0.00536
 43 Pd   -0.02123   -0.00005    0.03003
 44 Pd   -0.01153   -0.00646   -0.01554
 45 Au   -0.02357   -0.01092   -0.03853
 46 Pd    0.02222    0.01274   -0.01757
 47 Pd   -0.00714    0.01342    0.01545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359724   -0.065789   10.100647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116869    2.144994   10.090325    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552851    4.066403   10.846944    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798296    1.808987   10.719338    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282897    3.698276   11.456242    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484525    1.455667   11.461737    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962291    3.315000   12.490169    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163363    1.116431   12.490628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696055    2.928992   13.273910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899222    0.733010   13.271553    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375122    2.584735   14.066436    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571494    0.383458   14.048735    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085457    2.218174   14.908245    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268271    0.003110   14.936354    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778969    1.852964   15.696348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580295    4.030991   15.711680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509554    1.477125   16.545828    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291878    3.624800   16.511159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199776    1.111537   17.433123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990786    3.252603   17.428968    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883573    0.754282   18.169352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694256    2.907665   18.159419    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568155    0.387169   19.062801    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389212    2.582257   19.038260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881040    4.413929   10.130143    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683660    6.575972   10.122214    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179866    8.409870   10.864483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376272    6.249275   10.851019    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848739    8.037060   11.554905    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069412    5.888506   11.559111    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535685    7.701584   12.488058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744321    5.515620   12.513155    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289278    7.317081   13.283529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486544    5.127696   13.279090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959558    6.971886   14.046817    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166608    4.761410   14.048080    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658790    6.573425   14.913777    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879308    4.390266   14.913805    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365536    6.219847   15.719881    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165198    8.448806   15.717772    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082379    5.836697   16.519643    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.902327    8.066167   16.521479    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.801302    5.463415   17.565669    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587141    7.685714   17.449911    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.519651    5.116435   18.153984    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.242908    7.368188   18.308931    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164068    4.750381   18.922695    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931228    7.013627   18.955896    ( 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 21:09:14  -138.542143  -2.78
iter:   2 21:10:33  -138.558659  -3.56  -2.91
iter:   3 21:12:27  -138.607977c -3.83  -2.89
iter:   4 21:13:50  -138.504794c -4.32  -2.70
iter:   5 21:15:02  -138.502660c -4.88  -3.33
iter:   6 21:16:18  -138.502324c -5.09  -3.42
iter:   7 21:17:39  -138.502239c -5.14  -3.53
iter:   8 21:19:05  -138.502450c -5.44  -3.70
iter:   9 21:20:28  -138.502251c -5.73  -3.82
iter:  10 21:21:37  -138.502858c -5.87  -3.65
iter:  11 21:22:50  -138.501663c -5.98  -3.82
iter:  12 21:23:59  -138.501750c -6.24  -4.02c
iter:  13 21:24:58  -138.501589c -6.55  -4.13c
iter:  14 21:26:04  -138.501584c -6.86  -4.23c
iter:  15 21:27:06  -138.501381c -6.88  -4.29c
iter:  16 21:28:10  -138.501705c -7.01  -4.28c
iter:  17 21:29:09  -138.501456c -7.16  -4.30c
iter:  18 21:30:26  -138.501533c -7.38  -4.53c
iter:  19 21:31:52  -138.501515c -7.58c -4.61c

Converged after 19 iterations.

Dipole moment: (-150.538317, 4.162443, -0.096766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.840182
Potential:      +35.877698
External:        +0.000000
XC:             +71.165773
Entropy (-ST):   -2.610647
Local:           -3.399480
--------------------------
Free energy:   -139.806838
Extrapolated:  -138.501515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41086    1.47059
  0   358     -0.40086    1.43076
  0   359     -0.37751    1.33109
  0   360     -0.35311    1.21849

  1   357     -0.34908    1.19922
  1   358     -0.33309    1.12137
  1   359     -0.31604    1.03668
  1   360     -0.29686    0.94090


Fermi level: -0.30870

No gap

Forces in eV/Ang:
  0 Pd   -0.00426    0.00243   -0.03014
  1 Pd    0.00703   -0.01834   -0.02402
  2 Pd    0.00837    0.00429   -0.00293
  3 Au    0.01885    0.00984    0.01530
  4 Au    0.00375   -0.02365    0.02882
  5 Au   -0.00042   -0.00936   -0.00164
  6 Pd    0.01376   -0.00626   -0.00829
  7 Pd    0.01501   -0.01822   -0.00192
  8 Pd   -0.02520    0.02059   -0.02134
  9 Pd   -0.02657    0.00189   -0.01622
 10 Pd   -0.02122    0.00145   -0.02032
 11 Pd   -0.00024   -0.00302    0.01127
 12 Pd   -0.01250   -0.00738    0.02286
 13 Au   -0.00546    0.01977    0.01040
 14 Pd    0.03885   -0.03920    0.00179
 15 Pd    0.00404   -0.00954   -0.01291
 16 Pd   -0.04673   -0.00242   -0.01605
 17 Pd    0.02630    0.05954   -0.02325
 18 Pd    0.01715    0.01355    0.02255
 19 Pd   -0.00446    0.00492   -0.03207
 20 Pd   -0.01696    0.04330   -0.03648
 21 Pd   -0.00918    0.03294   -0.02117
 22 Au    0.01893   -0.02259   -0.02584
 23 Au    0.02585   -0.00076   -0.03027
 24 Pd    0.00588   -0.01447   -0.00750
 25 Pd    0.00926   -0.00082    0.00730
 26 Pd    0.01558   -0.00851    0.02522
 27 Pd   -0.01773   -0.02240    0.04406
 28 Pd    0.01740   -0.00520    0.03052
 29 Pd    0.01453   -0.00430    0.06294
 30 Pd    0.01915   -0.02456    0.01966
 31 Pd   -0.00548    0.00438    0.01499
 32 Pd   -0.02956    0.02947   -0.00390
 33 Pd   -0.01260    0.02103    0.00418
 34 Pd    0.00185    0.01059   -0.02477
 35 Pd   -0.00385    0.00836    0.02060
 36 Pd    0.01389   -0.00849    0.03030
 37 Pd   -0.01131    0.00364    0.00134
 38 Pd    0.02928   -0.03513    0.00220
 39 Pd    0.01567    0.02102    0.01097
 40 Au   -0.07065   -0.04958   -0.02678
 41 Au    0.00622    0.07410   -0.01571
 42 Au    0.02861   -0.02364   -0.01378
 43 Pd   -0.01979    0.00044    0.04702
 44 Pd   -0.02516   -0.01258   -0.00600
 45 Au   -0.03025   -0.00701   -0.04216
 46 Pd    0.01682    0.00123   -0.02435
 47 Pd    0.00011   -0.00723    0.05091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360780   -0.066402   10.098428    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118406    2.141444   10.088244    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553196    4.066119   10.846615    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801190    1.809991   10.719846    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283293    3.695150   11.456838    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485477    1.454590   11.459128    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963508    3.313905   12.490534    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163274    1.115229   12.492198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692802    2.930634   13.270103    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896061    0.734000   13.269008    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372034    2.584445   14.061187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571824    0.383770   14.047571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084457    2.216432   14.912049    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267921    0.005095   14.940108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783260    1.848290   15.695540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580599    4.029494   15.710143    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505324    1.477311   16.544164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293594    3.629312   16.507068    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200709    1.113020   17.435385    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991107    3.254138   17.425351    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882797    0.757853   18.164467    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694756    2.910280   18.156896    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569477    0.384737   19.059862    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391555    2.581918   19.035053    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881744    4.411996   10.129842    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685097    6.576117   10.123931    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182189    8.409297   10.867566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374268    6.246429   10.855781    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851105    8.037069   11.556959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070078    5.887547   11.564853    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536990    7.700243   12.492224    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743603    5.516715   12.517212    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284812    7.321555   13.284158    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485133    5.130262   13.279743    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958912    6.974311   14.044100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165859    4.762076   14.047363    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660463    6.572882   14.920907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878368    4.390194   14.917286    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369155    6.217296   15.721271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166831    8.450106   15.720294    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076524    5.834046   16.516159    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.903353    8.072216   16.519652    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.802466    5.462508   17.565871    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584162    7.685612   17.455180    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518022    5.114590   18.152369    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.239768    7.367112   18.304496    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166308    4.751057   18.919127    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.930305    7.014158   18.959040    ( 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 21:34:09  -138.554475  -3.36
iter:   2 21:35:29  -139.040881  -3.39  -2.88
iter:   3 21:36:49  -138.530135  -3.69  -2.40
iter:   4 21:38:21  -138.507790  -4.72  -3.00
iter:   5 21:39:41  -138.506120c -5.42  -3.48
iter:   6 21:41:12  -138.506069c -5.63  -3.61
iter:   7 21:42:42  -138.506159c -5.77  -3.77
iter:   8 21:44:41  -138.506379c -5.91  -3.92
iter:   9 21:46:18  -138.506161c -6.33  -4.05c
iter:  10 21:47:43  -138.506234c -6.53  -4.18c
iter:  11 21:49:09  -138.505757c -6.53  -4.18c
iter:  12 21:50:43  -138.505962c -7.07  -4.25c
iter:  13 21:52:11  -138.505908c -7.09  -4.41c
iter:  14 21:53:45  -138.505887c -7.37  -4.56c
iter:  15 21:55:19  -138.505913c -7.48c -4.67c

Converged after 15 iterations.

Dipole moment: (-150.332171, 4.281852, -0.096782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.431025
Potential:      +35.549670
External:        +0.000000
XC:             +71.083003
Entropy (-ST):   -2.609845
Local:           -3.402639
--------------------------
Free energy:   -139.810836
Extrapolated:  -138.505913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40969    1.46985
  0   358     -0.40044    1.43304
  0   359     -0.37708    1.33356
  0   360     -0.35336    1.22436

  1   357     -0.34859    1.20160
  1   358     -0.33191    1.12039
  1   359     -0.31475    1.03518
  1   360     -0.29605    0.94176


Fermi level: -0.30771

No gap

Forces in eV/Ang:
  0 Pd   -0.00465   -0.00472   -0.00253
  1 Pd    0.00622   -0.00613   -0.00284
  2 Pd    0.01237    0.00462    0.00269
  3 Au    0.00714   -0.00550    0.00480
  4 Au    0.00911   -0.01543    0.02767
  5 Au   -0.00013   -0.01460    0.00373
  6 Pd   -0.00107   -0.00292   -0.00824
  7 Pd    0.01311   -0.00897   -0.02242
  8 Pd   -0.00851    0.01280    0.01480
  9 Pd   -0.00421    0.00153    0.01402
 10 Pd   -0.00655    0.00577    0.01770
 11 Pd   -0.00108   -0.00559    0.00774
 12 Pd   -0.00357    0.00766   -0.01096
 13 Au   -0.00897    0.00566    0.01894
 14 Pd    0.00358    0.01440   -0.02216
 15 Pd    0.00513   -0.00593   -0.02315
 16 Pd    0.00198    0.01858   -0.00999
 17 Pd   -0.00630    0.00528   -0.00286
 18 Pd   -0.00137    0.01183    0.01176
 19 Pd    0.00103   -0.00360   -0.02488
 20 Pd   -0.00430    0.01971    0.00106
 21 Pd   -0.00956    0.00671   -0.00589
 22 Au    0.00894    0.00051   -0.01066
 23 Au    0.01568   -0.00000   -0.03578
 24 Pd    0.00298   -0.00273    0.00760
 25 Pd    0.00249   -0.00334    0.01372
 26 Pd    0.00338   -0.01473    0.00846
 27 Pd    0.00400   -0.00437    0.03201
 28 Pd    0.00948    0.00058    0.02651
 29 Pd    0.00755   -0.00251    0.04619
 30 Pd    0.00747   -0.01141   -0.00716
 31 Pd    0.00416   -0.00430   -0.01315
 32 Pd    0.00176   -0.00001    0.01137
 33 Pd   -0.00974   -0.00092    0.01565
 34 Pd    0.00262    0.00318    0.01878
 35 Pd    0.00006   -0.00025    0.01568
 36 Pd    0.00583   -0.00079   -0.00305
 37 Pd   -0.00575   -0.00350   -0.02659
 38 Pd   -0.01681   -0.00239   -0.01798
 39 Pd    0.00481    0.00639   -0.01839
 40 Au    0.00758    0.01205   -0.00127
 41 Au   -0.02498   -0.01000    0.00609
 42 Au   -0.01203    0.00723   -0.01994
 43 Pd    0.00244    0.00116    0.02178
 44 Pd   -0.01245   -0.00692    0.00417
 45 Au   -0.00503   -0.00144   -0.02825
 46 Pd    0.00315   -0.00245   -0.00581
 47 Pd   -0.00053   -0.00727    0.00043

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.002    45.001   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    174.174   174.174   1.3% ||
Hamiltonian:                                25.610     0.139   0.0% |
 Atomic:                                     3.450     1.931   0.0% |
  XC Correction:                             1.518     1.518   0.0% |
 Calculate atomic Hamiltonians:             14.672    14.672   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 7.271     7.271   0.1% |
LCAO initialization:                       119.807     0.337   0.0% |
 LCAO eigensolver:                           6.128     0.003   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.394     0.394   0.0% |
  Potential matrix:                          5.592     5.592   0.0% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             112.014   112.014   0.8% |
 Set positions (LCAO WFS):                   1.328     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.725     0.725   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.772     0.772   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               12981.822  1017.979   7.6% |--|
 Davidson:                               10383.006  1992.420  14.8% |-----|
  Apply H:                                1075.148  1056.438   7.9% |--|
   HMM T:                                   18.710    18.710   0.1% |
  Subspace diag:                          1781.984     0.046   0.0% |
   calc_h_matrix:                         1309.755   294.967   2.2% ||
    Apply H:                              1014.788   995.015   7.4% |--|
     HMM T:                                 19.774    19.774   0.1% |
   diagonalize:                             50.622    50.622   0.4% |
   rotate_psi:                             421.560   421.560   3.1% ||
  calc. matrices:                         3896.172  1828.378  13.6% |----|
   Apply H:                               2067.794  2030.146  15.1% |-----|
    HMM T:                                  37.649    37.649   0.3% |
  diagonalize:                             880.867   880.867   6.6% |--|
  rotate_psi:                              756.413   756.413   5.6% |-|
 Density:                                  998.349     0.008   0.0% |
  Atomic density matrices:                   5.780     5.780   0.0% |
  Mix:                                     373.564   373.564   2.8% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          618.869   618.861   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              544.800     2.610   0.0% |
  Atomic:                                   94.137    62.016   0.5% |
   XC Correction:                           32.121    32.121   0.2% |
  Calculate atomic Hamiltonians:           301.722   301.722   2.2% ||
  Communicate:                               0.289     0.289   0.0% |
  Poisson:                                   1.301     1.301   0.0% |
  XC 3D grid:                              144.741   144.741   1.1% |
 Orthonormalize:                            37.688     0.004   0.0% |
  calc_s_matrix:                             6.759     6.759   0.1% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                              20.509    20.509   0.2% |
  rotate_psi_s:                              9.977     9.977   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      71.282    71.282   0.5% |
-------------------------------------------------------------------
Total:                                             13418.520 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 21:55:48 2023
