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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 08:29:36 2023
Arch:   x86_64
Pid:    56490
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: -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: 222.40 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    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            PAu                
          Pd             Au             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     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 Pd     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 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     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 Au     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 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 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 Au    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 Au     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 Au     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 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 08:33:04  -177.459598
iter:   2 08:34:20  -164.853870  -1.32  -1.20
iter:   3 08:35:32  -160.530535  -1.42  -1.27
iter:   4 08:36:46  -196.592314  -0.79  -1.31
iter:   5 08:38:00  -153.412356  -0.86  -1.28
iter:   6 08:39:12  -142.302572  -1.76  -1.73
iter:   7 08:40:24  -139.848453  -2.25  -1.80
iter:   8 08:41:38  -140.609282  -1.86  -1.86
iter:   9 08:42:41  -137.589652  -2.51  -1.87
iter:  10 08:43:37  -137.502586  -2.83  -2.05
iter:  11 08:45:30  -137.340703c -3.01  -2.12
iter:  12 08:47:15  -137.569525c -3.26  -2.25
iter:  13 08:48:51  -137.197723  -3.12  -2.30
iter:  14 08:50:25  -137.124140  -3.46  -2.46
iter:  15 08:51:57  -137.117249c -3.74  -2.65
iter:  16 08:53:30  -137.066938c -3.71  -2.66
iter:  17 08:55:01  -137.052981c -4.14  -2.93
iter:  18 08:56:25  -137.047986c -4.47  -3.00
iter:  19 08:58:01  -137.045079c -4.69  -3.02
iter:  20 08:59:28  -137.044142c -4.86  -3.06
iter:  21 09:00:55  -137.047214c -5.13  -3.10
iter:  22 09:02:23  -137.045302c -5.36  -3.13
iter:  23 09:04:04  -137.046675c -5.34  -3.22
iter:  24 09:05:37  -137.046397c -5.02  -3.33
iter:  25 09:06:59  -137.045866c -5.69  -3.56
iter:  26 09:08:24  -137.044983c -5.36  -3.70
iter:  27 09:09:50  -137.044622c -5.91  -3.98
iter:  28 09:11:11  -137.044480c -6.35  -3.92
iter:  29 09:12:32  -137.044434c -6.82  -4.15c
iter:  30 09:13:52  -137.044453c -6.42  -4.20c
iter:  31 09:15:14  -137.044473c -7.20  -4.30c
iter:  32 09:16:32  -137.044483c -7.46c -4.37c

Converged after 32 iterations.

Dipole moment: (-158.965820, -2.185304, -0.047336) |e|*Ang

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

Kinetic:       -223.870423
Potential:      +26.407815
External:        +0.000000
XC:             +64.891560
Entropy (-ST):   -2.516311
Local:           -3.215281
--------------------------
Free energy:   -138.302638
Extrapolated:  -137.044483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41470    1.53834
  0   355     -0.39633    1.46992
  0   356     -0.37134    1.36710
  0   357     -0.35097    1.27587

  1   354     -0.35089    1.27547
  1   355     -0.34029    1.22583
  1   356     -0.31367    1.09637
  1   357     -0.29485    1.00257


Fermi level: -0.29433

No gap

Forces in eV/Ang:
  0 Pd   -0.02881   -0.13644    0.43215
  1 Au   -0.01010   -0.00248   -0.05560
  2 Pd    0.04423   -0.05537    0.03663
  3 Pd    0.20150    0.01390    0.02688
  4 Pd   -0.15226    0.13171   -0.48455
  5 Pd   -0.09808   -0.05502   -0.35468
  6 Pd   -0.01346    0.09113   -0.42334
  7 Pd   -0.26464   -0.21000   -0.23722
  8 Pd    0.14108   -0.19256   -0.27629
  9 Au    0.20468   -0.18497   -0.13285
 10 Au   -0.24315   -0.27660   -0.17481
 11 Pd    0.07837   -0.15278    0.11618
 12 Au   -0.00464   -0.33062    0.23430
 13 Pd   -0.06645   -0.29757   -0.02443
 14 Pd    0.15780   -0.15263    0.08280
 15 Au    0.00450    0.12143    0.22985
 16 Pd   -0.00490   -0.37505    0.14267
 17 Pd    0.10518    0.01028    0.23305
 18 Pd   -0.03410   -0.20743    0.27345
 19 Pd    0.13048    0.01803    0.42307
 20 Au   -0.07497    0.06664    0.36437
 21 Pd   -0.07923    0.03503    0.01534
 22 Pd    0.01886   -0.03464   -0.39683
 23 Au   -0.09898   -0.13471    0.08434
 24 Pd    0.05840   -0.03042    0.29678
 25 Pd    0.14887    0.02039    0.36132
 26 Pd   -0.00668   -0.22569    0.04301
 27 Pd   -0.00357    0.07735    0.11553
 28 Pd    0.02643    0.09349   -0.37289
 29 Pd   -0.17225    0.13771   -0.44254
 30 Pd    0.05969    0.14562   -0.07990
 31 Au    0.04069    0.13555   -0.36230
 32 Pd   -0.11707   -0.04665   -0.04140
 33 Pd    0.06076    0.18074   -0.20253
 34 Pd   -0.00406    0.22981    0.15842
 35 Au   -0.16760    0.45452   -0.10208
 36 Pd    0.10279    0.36789    0.04734
 37 Au    0.07828    0.12064    0.18428
 38 Pd   -0.05082    0.31104    0.06389
 39 Pd   -0.12141   -0.24656    0.01972
 40 Pd    0.07731    0.19863    0.18145
 41 Pd    0.19785   -0.13743   -0.04519
 42 Pd    0.01607    0.14489    0.43260
 43 Pd    0.03594   -0.02506    0.20613
 44 Pd   -0.15123    0.24584   -0.07032
 45 Pd   -0.13681    0.02187   -0.15658
 46 Au    0.09757    0.12619    0.06412
 47 Pd    0.02436    0.00592   -0.39241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278005   -0.013644   10.043215    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075062    2.198397    9.994440    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592530    4.025312   10.823050    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813070    1.833594   10.822074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265660    3.677580   11.590318    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475892    1.460261   11.603305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972319    3.307081   12.415826    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152015    1.078322   12.434438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704622    2.912270   13.249918    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915795    0.714385   13.264261    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358978    2.537426   14.079452    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595943    0.351162   14.108551    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075608    2.165583   14.939750    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274241   -0.029757   14.913877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808701    1.816941   15.743987    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588557    4.042992   15.758692    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485210    1.428258   16.569360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291404    3.665436   16.578398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175069    1.078580   17.401824    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986713    3.299771   17.416786    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887831    0.739545   18.230303    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682591    2.935029   18.195400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589992    0.362977   18.973570    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373395    2.551615   19.021687    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877098    4.394248   10.029678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681332    6.597974   10.036132    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177811    8.405571   10.823687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382936    6.237229   10.830939    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873901    8.071047   11.601484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058847    5.876825   11.594519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570007    7.709820   12.450170    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772921    5.510168   12.421929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269179    7.324152   13.273407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491776    5.148246   13.257294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973259    6.985357   14.112775    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161719    4.809183   14.086725    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676724    6.632724   14.921054    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879086    4.409354   14.934748    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378211    6.260599   15.742095    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166338    8.403483   15.737678    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083803    5.882916   16.573238    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891044    8.047955   16.550574    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770458    5.511101   17.417740    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567632    7.692752   17.395092    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470577    5.154756   18.186834    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267205    7.331004   18.178208    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188236    4.776350   19.019665    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976101    6.962968   18.974012    ( 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 09:19:31  -146.346610  -1.30
iter:   2 09:20:50  -161.435567  -1.36  -1.80
iter:   3 09:21:59  -141.689493  -1.72  -1.60
iter:   4 09:23:09  -138.482437  -2.52  -1.96
iter:   5 09:24:22  -137.955637  -2.72  -2.25
iter:   6 09:25:42  -137.457799  -3.18  -2.30
iter:   7 09:27:14  -137.393304  -3.47  -2.62
iter:   8 09:28:39  -137.363296c -3.53  -2.73
iter:   9 09:30:02  -137.360436c -4.05  -2.86
iter:  10 09:31:24  -137.354373c -4.46  -2.92
iter:  11 09:32:43  -137.353234c -4.71  -3.01
iter:  12 09:33:58  -137.348747c -4.41  -3.06
iter:  13 09:35:35  -137.348797c -4.84  -3.29
iter:  14 09:36:43  -137.348475c -5.25  -3.38
iter:  15 09:37:41  -137.347411c -5.08  -3.46
iter:  16 09:38:44  -137.346988c -5.36  -3.63
iter:  17 09:39:59  -137.347177c -5.60  -3.66
iter:  18 09:41:12  -137.346389c -5.78  -3.70
iter:  19 09:42:17  -137.346415c -6.30  -3.89
iter:  20 09:43:40  -137.346323c -6.11  -3.96
iter:  21 09:45:05  -137.346332c -6.33  -4.10c
iter:  22 09:46:33  -137.346369c -6.77  -4.18c
iter:  23 09:48:02  -137.346353c -6.84  -4.29c
iter:  24 09:49:37  -137.346452c -6.72  -4.27c
iter:  25 09:51:05  -137.346405c -7.27  -4.57c
iter:  26 09:52:28  -137.346406c -7.32  -4.70c
iter:  27 09:54:02  -137.346397c -7.46c -4.75c

Converged after 27 iterations.

Dipole moment: (-157.401760, -0.439682, -0.046459) |e|*Ang

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

Kinetic:       -229.311823
Potential:      +30.814922
External:        +0.000000
XC:             +65.667509
Entropy (-ST):   -2.513545
Local:           -3.260233
--------------------------
Free energy:   -138.603170
Extrapolated:  -137.346397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41999    1.53226
  0   355     -0.39971    1.45569
  0   356     -0.37976    1.37320
  0   357     -0.35216    1.24879

  1   354     -0.35570    1.26534
  1   355     -0.34222    1.20161
  1   356     -0.31625    1.07444
  1   357     -0.30430    1.01485


Fermi level: -0.30133

No gap

Forces in eV/Ang:
  0 Pd   -0.00940   -0.07853    0.11828
  1 Au    0.01951   -0.08705   -0.08877
  2 Pd    0.06596   -0.04677   -0.06806
  3 Pd    0.04746   -0.04439   -0.10521
  4 Pd   -0.05894    0.03129   -0.23092
  5 Pd   -0.05761   -0.03347   -0.28292
  6 Pd   -0.12681    0.02427    0.10556
  7 Pd   -0.00086    0.06897    0.01391
  8 Pd   -0.02235    0.03378    0.00098
  9 Au   -0.04933    0.03303   -0.03616
 10 Au    0.07679    0.04220   -0.01175
 11 Pd    0.01316   -0.06912   -0.05330
 12 Au   -0.02358    0.03993   -0.04526
 13 Pd    0.01633   -0.01381   -0.00200
 14 Pd    0.02118   -0.07614    0.02798
 15 Au    0.07629    0.03486   -0.04816
 16 Pd    0.09475   -0.05606   -0.01818
 17 Pd    0.05979   -0.02813   -0.01006
 18 Pd   -0.01190   -0.08958    0.18793
 19 Pd    0.06517    0.00413    0.20984
 20 Au   -0.06280    0.00846    0.17197
 21 Pd   -0.01772    0.03501    0.05168
 22 Pd   -0.02432   -0.05452   -0.17839
 23 Au   -0.06260    0.02335    0.03953
 24 Pd    0.04331   -0.03751    0.01684
 25 Pd    0.13679    0.03081    0.07372
 26 Pd    0.02501   -0.04009   -0.03864
 27 Pd    0.00357    0.01262   -0.02557
 28 Pd    0.00848    0.04213   -0.25418
 29 Pd   -0.04204    0.07500   -0.23632
 30 Pd   -0.09076    0.05995    0.06792
 31 Au   -0.09294    0.08539    0.21058
 32 Pd   -0.01831    0.11287   -0.04077
 33 Pd   -0.07636   -0.01422    0.02627
 34 Pd    0.07513   -0.01196   -0.05001
 35 Au    0.03111   -0.13128   -0.01286
 36 Pd    0.01210   -0.02623   -0.03941
 37 Au   -0.02581   -0.00256   -0.04647
 38 Pd   -0.04698   -0.00239    0.02546
 39 Pd    0.02863   -0.01741    0.04685
 40 Pd    0.03483   -0.02798    0.00516
 41 Pd    0.00505   -0.03611   -0.02137
 42 Pd    0.04260    0.04437    0.26620
 43 Pd    0.03079   -0.04284    0.21146
 44 Pd   -0.01781    0.08542    0.06054
 45 Pd   -0.06229    0.01488    0.01666
 46 Au   -0.03436    0.06357    0.08383
 47 Pd    0.00520    0.05990   -0.15791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.276208   -0.026298   10.067421    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077207    2.187749    9.982376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601560    4.018364   10.815601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823420    1.828508   10.809882    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255031    3.684378   11.551218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466655    1.454939   11.560825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956583    3.312103   12.419058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145900    1.081946   12.430744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705106    2.912007   13.243764    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914440    0.714203   13.256844    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362800    2.536280   14.074053    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599325    0.339282   14.104704    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072633    2.162934   14.939563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274719   -0.038195   14.913079    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814861    1.804211   15.749272    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597942    4.049991   15.758052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496627    1.412921   16.570387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301067    3.662246   16.582466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172847    1.062969   17.430901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997605    3.300683   17.451926    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878487    0.742087   18.259502    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678635    2.940085   18.202038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587461    0.355557   18.942853    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363530    2.551397   19.028412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883694    4.388993   10.038466    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701357    6.602185   10.053307    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180702    8.395567   10.819963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383290    6.240521   10.830451    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875533    8.078297   11.562088    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049821    5.889078   11.555715    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560318    7.720421   12.456620    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762536    5.523635   12.439326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264292    7.336826   13.267506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483864    5.150620   13.255891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982309    6.989120   14.110287    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161699    4.803529   14.082842    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680530    6.637887   14.917333    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877723    4.411782   14.933278    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371340    6.267370   15.746644    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167065    8.395765   15.743826    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089796    5.884022   16.577986    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896150    8.040441   16.546948    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776007    5.519789   17.459954    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572194    7.686970   17.425503    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464976    5.170731   18.192603    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256518    7.333311   18.176679    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186271    4.786950   19.031321    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977287    6.970391   18.945887    ( 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 09:56:03  -139.670270  -1.84
iter:   2 09:57:31  -138.095213  -2.11  -2.07
iter:   3 09:58:59  -137.626296  -2.97  -2.42
iter:   4 10:00:18  -137.830830  -3.36  -2.57
iter:   5 10:01:37  -137.481667c -3.69  -2.41
iter:   6 10:02:56  -137.449035  -3.80  -2.83
iter:   7 10:04:13  -137.443293c -4.33  -3.01
iter:   8 10:05:32  -137.440164c -4.35  -3.11
iter:   9 10:07:03  -137.439267c -4.81  -3.23
iter:  10 10:08:26  -137.440606c -4.85  -3.33
iter:  11 10:09:47  -137.442355c -5.02  -3.33
iter:  12 10:11:08  -137.438116c -5.29  -3.35
iter:  13 10:12:33  -137.437857c -5.68  -3.66
iter:  14 10:14:40  -137.437994c -5.68  -3.74
iter:  15 10:16:04  -137.437573c -5.80  -3.88
iter:  16 10:17:20  -137.437490c -6.20  -4.02c
iter:  17 10:18:41  -137.437914c -6.31  -4.08c
iter:  18 10:20:06  -137.437406c -6.51  -3.91
iter:  19 10:21:35  -137.437313c -6.70  -4.19c
iter:  20 10:22:53  -137.437386c -7.05  -4.35c
iter:  21 10:24:07  -137.437348c -7.04  -4.44c
iter:  22 10:25:16  -137.437364c -7.27  -4.58c
iter:  23 10:26:40  -137.437424c -7.49c -4.69c

Converged after 23 iterations.

Dipole moment: (-155.539136, 0.685558, -0.046793) |e|*Ang

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

Kinetic:       -234.540615
Potential:      +35.094511
External:        +0.000000
XC:             +66.514294
Entropy (-ST):   -2.501437
Local:           -3.254895
--------------------------
Free energy:   -138.688142
Extrapolated:  -137.437424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42717    1.52957
  0   355     -0.40391    1.44080
  0   356     -0.38544    1.36347
  0   357     -0.35635    1.23116

  1   354     -0.36535    1.27332
  1   355     -0.34855    1.19394
  1   356     -0.32236    1.06539
  1   357     -0.31194    1.01337


Fermi level: -0.30926

No gap

Forces in eV/Ang:
  0 Pd    0.03195   -0.03468   -0.00919
  1 Au    0.05059   -0.07576   -0.01878
  2 Pd   -0.03545    0.01998   -0.02331
  3 Pd   -0.06256    0.00337   -0.07495
  4 Pd    0.00019   -0.00849   -0.09964
  5 Pd   -0.00365    0.02827   -0.10812
  6 Pd   -0.07241    0.00035    0.01770
  7 Pd    0.01806    0.11646    0.01327
  8 Pd   -0.02550    0.00987    0.00898
  9 Au   -0.00891    0.04885   -0.02270
 10 Au    0.00303    0.02131   -0.08218
 11 Pd   -0.02086    0.06375   -0.10495
 12 Au    0.03750    0.00526    0.08279
 13 Pd    0.03754    0.06573    0.05656
 14 Pd   -0.01096   -0.00052    0.03482
 15 Au   -0.01643   -0.03596    0.00727
 16 Pd    0.07993    0.05692   -0.08032
 17 Pd    0.04170   -0.02494    0.03962
 18 Pd    0.00698    0.02293    0.07062
 19 Pd    0.00600    0.00729    0.05540
 20 Au   -0.04029    0.01925    0.06619
 21 Pd    0.03958    0.01525   -0.00007
 22 Pd   -0.03596   -0.01086   -0.04531
 23 Au   -0.04047    0.07391   -0.00812
 24 Pd    0.06050   -0.02970    0.04913
 25 Pd    0.06746   -0.04413    0.04048
 26 Pd    0.01120    0.06414   -0.06547
 27 Pd   -0.00771   -0.01425   -0.00481
 28 Pd   -0.02503    0.00810   -0.14246
 29 Pd    0.01019   -0.01205   -0.07310
 30 Pd   -0.05996    0.01302    0.08331
 31 Au   -0.07128   -0.00375    0.03585
 32 Pd    0.02739   -0.00730    0.00594
 33 Pd   -0.00192   -0.02059    0.00071
 34 Pd   -0.05166   -0.02069   -0.09186
 35 Au   -0.01968    0.00728   -0.07400
 36 Pd    0.00236   -0.08849    0.08874
 37 Au    0.02249   -0.06483    0.12431
 38 Pd    0.03109   -0.06837   -0.01654
 39 Pd    0.04728    0.05260    0.02731
 40 Pd   -0.00664   -0.10495   -0.06298
 41 Pd   -0.01268   -0.00444   -0.07567
 42 Pd    0.05413   -0.04579    0.06473
 43 Pd   -0.00167   -0.02882    0.09087
 44 Pd    0.04188   -0.04384    0.07335
 45 Pd    0.01851   -0.02138    0.06663
 46 Au   -0.06980    0.03208    0.03596
 47 Pd   -0.04283    0.05642   -0.00033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279589   -0.036875   10.078991    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084728    2.173566    9.974873    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600532    4.017984   10.810016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820618    1.827195   10.795493    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249763    3.686924   11.518990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461865    1.456284   11.527347    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940863    3.314821   12.418908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143726    1.097126   12.429066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703095    2.911541   13.240249    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914542    0.719083   13.249857    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362484    2.536284   14.059435    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598462    0.342105   14.090164    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076538    2.159741   14.952711    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279368   -0.035103   14.920184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817067    1.798062   15.756657    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599257    4.048820   15.760820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511593    1.411578   16.561209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311203    3.657792   16.591370    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172660    1.058427   17.453631    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003611    3.302162   17.476180    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868926    0.746213   18.282483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681797    2.944327   18.204630    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581844    0.351031   18.921833    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353541    2.560083   19.030561    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894809    4.382772   10.050967    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.719199    6.597987   10.068330    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183225    8.398497   10.810140    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382351    6.240507   10.830642    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873001    8.082907   11.524969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046318    5.893224   11.527544    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549168    7.727400   12.469534    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.749435    5.529331   12.447423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265132    7.340141   13.265748    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481201    5.150323   13.253679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978678    6.989759   14.098387    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157562    4.806418   14.070531    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683169    6.631133   14.928320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.880937    4.405017   14.951101    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372526    6.263422   15.746670    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172632    8.397806   15.749964    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091811    5.872050   16.572868    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898087    8.035837   16.535011    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785501    5.518130   17.488177    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573982    7.680718   17.450863    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467201    5.172932   18.204006    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.253833    7.331482   18.183703    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177000    4.796323   19.041061    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972174    6.980802   18.931928    ( 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 10:29:00  -138.907494  -2.07
iter:   2 10:30:33  -138.078988  -2.25  -2.15
iter:   3 10:32:05  -137.723311  -3.13  -2.46
iter:   4 10:33:21  -137.600434  -3.59  -2.52
iter:   5 10:34:48  -137.501035c -4.09  -2.66
iter:   6 10:36:05  -137.488892c -4.09  -3.02
iter:   7 10:37:08  -137.486817c -4.54  -3.18
iter:   8 10:38:36  -137.485558c -4.80  -3.27
iter:   9 10:39:48  -137.484864c -5.01  -3.37
iter:  10 10:40:51  -137.484447c -5.15  -3.50
iter:  11 10:41:52  -137.483948c -5.43  -3.72
iter:  12 10:42:55  -137.483927c -5.83  -3.64
iter:  13 10:43:47  -137.483678c -5.94  -3.83
iter:  14 10:44:36  -137.483672c -5.90  -3.95
iter:  15 10:45:37  -137.483662c -6.18  -4.10c
iter:  16 10:46:30  -137.483510c -6.46  -4.21c
iter:  17 10:47:19  -137.483493c -6.83  -4.39c
iter:  18 10:48:16  -137.483426c -6.92  -4.47c
iter:  19 10:49:22  -137.483463c -7.22  -4.32c
iter:  20 10:50:34  -137.483487c -7.34  -4.64c
iter:  21 10:51:54  -137.483525c -7.54c -4.74c

Converged after 21 iterations.

Dipole moment: (-154.712695, 1.317056, -0.046337) |e|*Ang

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

Kinetic:       -238.493140
Potential:      +38.332101
External:        +0.000000
XC:             +67.178863
Entropy (-ST):   -2.491520
Local:           -3.255589
--------------------------
Free energy:   -138.729285
Extrapolated:  -137.483525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43699    1.52969
  0   355     -0.41066    1.42851
  0   356     -0.39272    1.35256
  0   357     -0.36342    1.21830

  1   354     -0.37663    1.28021
  1   355     -0.35758    1.19034
  1   356     -0.33048    1.05712
  1   357     -0.32163    1.01292


Fermi level: -0.31905

No gap

Forces in eV/Ang:
  0 Pd    0.03660   -0.01128   -0.05019
  1 Au    0.03276   -0.02395   -0.02360
  2 Pd   -0.05204    0.02347    0.00645
  3 Pd   -0.05379    0.02099   -0.03709
  4 Pd    0.02413   -0.02111   -0.03499
  5 Pd    0.00776    0.03685   -0.02545
  6 Pd   -0.01402    0.00150    0.03494
  7 Pd    0.02042    0.03802    0.02746
  8 Pd   -0.04651    0.02888   -0.00828
  9 Au   -0.01197    0.02995   -0.01391
 10 Au    0.01269    0.04780   -0.05433
 11 Pd   -0.02786    0.03999   -0.06484
 12 Au    0.00932    0.04075    0.06380
 13 Pd    0.02046    0.02926    0.05339
 14 Pd    0.00708    0.00090    0.04048
 15 Au    0.03433   -0.06528    0.01432
 16 Pd    0.02730    0.05666   -0.06854
 17 Pd    0.00600   -0.01269   -0.01760
 18 Pd    0.00160    0.04299    0.03076
 19 Pd   -0.02311    0.00873    0.02794
 20 Au   -0.00360    0.03091    0.00769
 21 Pd    0.02655   -0.02845    0.00099
 22 Pd   -0.03224    0.03319    0.01079
 23 Au   -0.02318    0.03329   -0.00316
 24 Pd    0.03340   -0.01769   -0.00069
 25 Pd    0.00703   -0.05465   -0.00642
 26 Pd   -0.00704    0.04477   -0.03816
 27 Pd    0.01464   -0.00784    0.01230
 28 Pd   -0.02389   -0.01056   -0.05624
 29 Pd    0.01792   -0.02765   -0.01085
 30 Pd    0.00085    0.00064    0.07389
 31 Au   -0.02871   -0.03529    0.04621
 32 Pd    0.00435    0.02514   -0.00478
 33 Pd   -0.01948   -0.01559   -0.01184
 34 Pd   -0.04002   -0.02056   -0.06325
 35 Au    0.01100   -0.03364   -0.04832
 36 Pd   -0.01379   -0.03229    0.07060
 37 Au   -0.01418   -0.03829    0.05462
 38 Pd    0.04611   -0.04325    0.00980
 39 Pd    0.03764    0.01347    0.03357
 40 Pd   -0.01660   -0.05471   -0.04201
 41 Pd   -0.01287    0.00407   -0.06991
 42 Pd    0.00902   -0.03115    0.00318
 43 Pd    0.00328   -0.00665    0.00189
 44 Pd    0.04139   -0.06244    0.04587
 45 Pd    0.04135   -0.01381    0.03650
 46 Au   -0.02604    0.01718    0.02417
 47 Pd   -0.04473    0.01870    0.03655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285896   -0.044300   10.080145    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092324    2.164024    9.966798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593717    4.020194   10.808380    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813907    1.829350   10.783684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249690    3.685986   11.495893    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459798    1.461363   11.505384    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931565    3.317037   12.423161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144218    1.107108   12.431327    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695855    2.915125   13.235777    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913307    0.724379   13.243913    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364025    2.542491   14.045132    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594711    0.346589   14.075695    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078587    2.163463   14.967414    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283703   -0.032266   14.930370    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820488    1.793721   15.766346    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606634    4.039856   15.764708    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521980    1.416027   16.548581    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317040    3.654052   16.592733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172347    1.060474   17.470848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004006    3.304183   17.495014    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863808    0.752952   18.296525    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685884    2.942011   18.206684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574836    0.353623   18.910870    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345023    2.567173   19.032138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904540    4.377232   10.057062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.729267    6.588969   10.075895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183274    8.403776   10.800921    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384445    6.240138   10.833037    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868903    8.084130   11.497563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045942    5.892637   11.509620    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544812    7.731832   12.485563    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739669    5.528165   12.458383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264750    7.346963   13.263344    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476311    5.148927   13.250111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972835    6.988277   14.085311    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157440    4.802863   14.058379    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682793    6.626539   14.942122    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879695    4.397984   14.965239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378781    6.257915   15.749251    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179750    8.398188   15.758093    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091076    5.861071   16.566350    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898273    8.033365   16.519833    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790577    5.514800   17.505432    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575912    7.676848   17.464197    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472795    5.167379   18.215113    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257258    7.329266   18.190527    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170372    4.803956   19.049820    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963978    6.987934   18.927461    ( 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 10:54:01  -138.311454  -2.30
iter:   2 10:55:10  -138.575963  -2.45  -2.29
iter:   3 10:56:29  -139.111268  -2.78  -2.29
iter:   4 10:57:54  -137.518958  -3.37  -2.16
iter:   5 10:59:22  -137.512953  -4.22  -3.06
iter:   6 11:00:42  -137.507027c -4.41  -3.11
iter:   7 11:02:33  -137.503902c -4.61  -3.24
iter:   8 11:03:52  -137.503373c -5.05  -3.40
iter:   9 11:04:58  -137.505775c -5.20  -3.49
iter:  10 11:06:00  -137.503807c -5.33  -3.38
iter:  11 11:07:14  -137.502470c -5.50  -3.58
iter:  12 11:08:25  -137.502453c -6.04  -3.85
iter:  13 11:09:42  -137.502125c -6.02  -3.92
iter:  14 11:10:57  -137.502235c -6.09  -4.10c
iter:  15 11:12:15  -137.502081c -6.65  -4.22c
iter:  16 11:13:26  -137.502071c -6.71  -4.30c
iter:  17 11:15:04  -137.502124c -6.99  -4.13c
iter:  18 11:16:25  -137.502060c -7.19  -4.33c
iter:  19 11:17:20  -137.502027c -7.28  -4.48c
iter:  20 11:18:15  -137.502077c -7.55c -4.58c

Converged after 20 iterations.

Dipole moment: (-154.457710, 1.833764, -0.045735) |e|*Ang

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

Kinetic:       -241.217282
Potential:      +40.547086
External:        +0.000000
XC:             +67.663971
Entropy (-ST):   -2.485844
Local:           -3.252929
--------------------------
Free energy:   -138.744999
Extrapolated:  -137.502077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44361    1.52759
  0   355     -0.41551    1.41889
  0   356     -0.39836    1.34570
  0   357     -0.37032    1.21689

  1   354     -0.38563    1.28851
  1   355     -0.36559    1.19424
  1   356     -0.33752    1.05633
  1   357     -0.32790    1.00829


Fermi level: -0.32625

No gap

Forces in eV/Ang:
  0 Pd    0.00799   -0.00378   -0.01467
  1 Au    0.00275    0.01875   -0.00672
  2 Pd   -0.01284    0.01079    0.01883
  3 Pd   -0.00881    0.00170    0.00750
  4 Pd    0.01807   -0.01807    0.00248
  5 Pd    0.00851    0.00505    0.02749
  6 Pd    0.01824   -0.01700    0.00053
  7 Pd    0.00725   -0.01673    0.00870
  8 Pd   -0.02440    0.00752    0.00900
  9 Au   -0.01620    0.01286    0.01403
 10 Au   -0.00465    0.01006   -0.04230
 11 Pd   -0.01055    0.02337   -0.02500
 12 Au    0.00856   -0.01192    0.02444
 13 Pd    0.00916    0.00918    0.02929
 14 Pd   -0.00348    0.00997   -0.00150
 15 Au    0.00547   -0.00874   -0.00269
 16 Pd   -0.00628   -0.00144   -0.01335
 17 Pd   -0.00984    0.01111   -0.01060
 18 Pd   -0.00543    0.02020    0.00342
 19 Pd   -0.02326    0.01767    0.01077
 20 Au    0.00607    0.00975   -0.01516
 21 Pd   -0.00316   -0.01528    0.00111
 22 Pd   -0.00925    0.02728   -0.00194
 23 Au    0.00662   -0.00703   -0.00259
 24 Pd   -0.00613    0.00687   -0.01840
 25 Pd   -0.02139   -0.02458    0.01307
 26 Pd   -0.00536   -0.00158   -0.00109
 27 Pd    0.01115    0.00164    0.02038
 28 Pd    0.00558   -0.01752    0.01342
 29 Pd    0.01460   -0.01221    0.02201
 30 Pd    0.01342   -0.00970   -0.01311
 31 Au    0.00792    0.00604    0.01345
 32 Pd    0.00061    0.00008    0.01124
 33 Pd   -0.00204    0.01015    0.00828
 34 Pd   -0.02496   -0.00507   -0.02480
 35 Au   -0.01305    0.00961   -0.03231
 36 Pd    0.00049   -0.01995    0.02445
 37 Au    0.02337   -0.00559    0.02630
 38 Pd    0.02151   -0.01868    0.00012
 39 Pd    0.00421    0.00713    0.00589
 40 Pd   -0.00386    0.00297    0.00116
 41 Pd   -0.00285   -0.00008    0.00999
 42 Pd   -0.01206   -0.01049   -0.03418
 43 Pd    0.00460    0.00761   -0.03296
 44 Pd    0.00786   -0.02458   -0.00333
 45 Pd    0.01636    0.01068    0.00165
 46 Au    0.00815   -0.00792    0.00539
 47 Pd   -0.01146   -0.00107    0.00636

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.254    36.254   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.069   113.069   1.1% |
Hamiltonian:                                23.468     0.098   0.0% |
 Atomic:                                     3.239     0.900   0.0% |
  XC Correction:                             2.339     2.339   0.0% |
 Calculate atomic Hamiltonians:             14.315    14.315   0.1% |
 Communicate:                                0.089     0.089   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.673     5.673   0.1% |
LCAO initialization:                       110.333     0.434   0.0% |
 LCAO eigensolver:                           6.657     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.058     0.058   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.477     0.477   0.0% |
  Potential matrix:                          6.004     6.004   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             101.732   101.732   1.0% |
 Set positions (LCAO WFS):                   1.510     0.249   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.843     0.843   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.693     0.693   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                9791.052   286.907   2.8% ||
 Davidson:                                8275.067  1549.291  15.3% |-----|
  Apply H:                                 869.617   855.224   8.4% |--|
   HMM T:                                   14.393    14.393   0.1% |
  Subspace diag:                          1463.883     0.033   0.0% |
   calc_h_matrix:                         1095.250   242.798   2.4% ||
    Apply H:                               852.452   838.157   8.3% |--|
     HMM T:                                 14.296    14.296   0.1% |
   diagonalize:                             32.418    32.418   0.3% |
   rotate_psi:                             336.182   336.182   3.3% ||
  calc. matrices:                         3065.090  1421.658  14.0% |-----|
   Apply H:                               1643.431  1615.527  15.9% |-----|
    HMM T:                                  27.905    27.905   0.3% |
  diagonalize:                             717.747   717.747   7.1% |--|
  rotate_psi:                              609.439   609.439   6.0% |-|
 Density:                                  758.082     0.006   0.0% |
  Atomic density matrices:                   2.354     2.354   0.0% |
  Mix:                                     295.003   295.003   2.9% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          460.603   460.597   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              424.916     2.269   0.0% |
  Atomic:                                   66.206    36.540   0.4% |
   XC Correction:                           29.666    29.666   0.3% |
  Calculate atomic Hamiltonians:           238.163   238.163   2.3% ||
  Communicate:                               0.135     0.135   0.0% |
  Poisson:                                   1.144     1.144   0.0% |
  XC 3D grid:                              116.998   116.998   1.2% |
 Orthonormalize:                            46.080     0.003   0.0% |
  calc_s_matrix:                             7.960     7.960   0.1% |
  inverse-cholesky:                          0.579     0.579   0.0% |
  projections:                              26.459    26.459   0.3% |
  rotate_psi_s:                             11.079    11.079   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      60.181    60.181   0.6% |
-------------------------------------------------------------------
Total:                                             10135.088 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 11:18:31 2023
