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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 16:04:46 2023
Arch:   x86_64
Pid:    46496
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: -10243855.690308

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: 224.87 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Au                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          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 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 Au     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 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 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 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     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 Au     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 Au    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 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     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 16:08:35  -174.178272
iter:   2 16:09:55  -162.371949  -1.29  -1.20
iter:   3 16:11:15  -154.854480  -1.61  -1.27
iter:   4 16:12:34  -143.998693  -0.63  -1.32
iter:   5 16:13:54  -150.675416  -1.35  -1.64
iter:   6 16:15:14  -138.475392  -1.91  -1.64
iter:   7 16:16:34  -136.014387  -2.29  -1.84
iter:   8 16:17:48  -134.764427  -2.10  -1.91
iter:   9 16:19:04  -134.579918  -2.42  -2.04
iter:  10 16:20:20  -134.504968c -2.97  -2.14
iter:  11 16:21:35  -134.993703  -3.09  -2.19
iter:  12 16:22:51  -134.272175  -2.84  -2.17
iter:  13 16:24:06  -134.202956  -3.30  -2.39
iter:  14 16:25:23  -134.204484c -3.89  -2.55
iter:  15 16:26:38  -134.179298c -4.03  -2.62
iter:  16 16:27:55  -134.160828c -3.94  -2.67
iter:  17 16:29:10  -134.143165c -3.74  -2.85
iter:  18 16:30:26  -134.148106c -4.59  -3.15
iter:  19 16:31:40  -134.138418c -4.96  -3.11
iter:  20 16:32:57  -134.137730c -5.19  -3.34
iter:  21 16:34:12  -134.137968c -5.12  -3.42
iter:  22 16:35:29  -134.137514c -5.73  -3.49
iter:  23 16:36:43  -134.137143c -6.09  -3.56
iter:  24 16:38:00  -134.137101c -5.93  -3.67
iter:  25 16:39:16  -134.136686c -5.98  -3.76
iter:  26 16:40:32  -134.136647c -6.41  -3.92
iter:  27 16:41:49  -134.136575c -6.51  -4.11c
iter:  28 16:43:06  -134.136603c -6.71  -4.24c
iter:  29 16:44:22  -134.136552c -7.22  -4.26c
iter:  30 16:45:38  -134.136593c -7.48c -4.31c

Converged after 30 iterations.

Dipole moment: (-157.013052, 0.373476, 0.040029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -218.708302
Potential:      +21.660011
External:        +0.000000
XC:             +67.599418
Entropy (-ST):   -2.572081
Local:           -3.401679
--------------------------
Free energy:   -135.422634
Extrapolated:  -134.136593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47451    1.48586
  0   350     -0.45179    1.39443
  0   351     -0.43680    1.32937
  0   352     -0.41194    1.21442

  1   349     -0.41229    1.21610
  1   350     -0.40406    1.17655
  1   351     -0.38314    1.07366
  1   352     -0.37882    1.05214


Fermi level: -0.36838

No gap

Forces in eV/Ang:
  0 Pd    0.05671    0.16460    0.33457
  1 Pd    0.00314   -0.14523    0.34109
  2 Pd    0.09072   -0.32259    0.01796
  3 Pd    0.06631   -0.08342    0.04371
  4 Pd   -0.13298   -0.11785   -0.24076
  5 Pd   -0.04020    0.06098   -0.16899
  6 Au   -0.20902   -0.16496   -0.11089
  7 Pd   -0.18489    0.11015   -0.09518
  8 Pd    0.27198   -0.23955    0.14156
  9 Pd    0.22107   -0.04589    0.09302
 10 Pd   -0.07814   -0.11367   -0.15045
 11 Pd   -0.07254    0.18148    0.07730
 12 Pd    0.05329   -0.12213    0.01394
 13 Pd    0.00408    0.20337    0.02319
 14 Pd   -0.08584   -0.06831   -0.23282
 15 Pd   -0.06183   -0.01927   -0.16129
 16 Pd    0.08773   -0.20120   -0.02270
 17 Au    0.07073   -0.03228    0.44825
 18 Pd    0.08032   -0.12917    0.22660
 19 Pd    0.12542   -0.23852    0.05338
 20 Pd   -0.12694    0.06425   -0.12678
 21 Au   -0.10497    0.08061    0.36500
 22 Pd    0.04812    0.03361   -0.37174
 23 Pd   -0.19515   -0.17192   -0.43513
 24 Pd    0.00237   -0.10711    0.14506
 25 Au   -0.09342    0.11967   -0.27342
 26 Pd    0.10420    0.17675   -0.02118
 27 Au    0.26468   -0.19639   -0.51332
 28 Pd   -0.18804    0.29745   -0.28323
 29 Pd   -0.05381    0.07876   -0.40500
 30 Pd   -0.13023    0.46724   -0.00777
 31 Au   -0.12619   -0.00213   -0.06958
 32 Au    0.14183    0.09345    0.20518
 33 Pd    0.14270   -0.38724    0.13620
 34 Pd   -0.03626    0.20210   -0.03858
 35 Pd   -0.05776   -0.06929   -0.05385
 36 Au    0.07323    0.08611    0.15995
 37 Pd   -0.02171   -0.21130    0.13646
 38 Pd   -0.09211    0.11337    0.15562
 39 Pd   -0.09304    0.24636    0.06199
 40 Au   -0.05053   -0.16827    0.28795
 41 Pd    0.13267    0.19800   -0.02080
 42 Pd    0.11908   -0.04185    0.32101
 43 Pd    0.16388    0.00642    0.30244
 44 Pd    0.00453    0.10887   -0.15238
 45 Pd   -0.20174    0.08995   -0.19239
 46 Au    0.11238    0.21699    0.03036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286557    0.016460   10.033457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076386    2.184122   10.034109    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597179    3.998590   10.821182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799551    1.823862   10.823757    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267588    3.652624   11.614698    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481679    1.471861   11.621874    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952763    3.281472   12.447071    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159990    1.110337   12.448642    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717711    2.907572   13.291703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917434    0.728292   13.286848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375479    2.553719   14.081888    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580853    0.384588   14.104663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081401    2.186432   14.917714    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281293    0.020337   14.918639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784336    1.825373   15.712424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581923    4.028922   15.719578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494473    1.445644   16.552823    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.287959    3.661180   16.599918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186511    1.086405   17.397139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986207    3.274116   17.379818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882633    0.739307   18.181188    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680017    2.939588   18.230366    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592918    0.369802   18.976079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363778    2.547894   18.969740    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871495    4.386579   10.014506    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657103    6.607902    9.972658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188899    8.445814   10.817268    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409761    6.209856   10.768055    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852454    8.091443   11.610450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070691    5.870929   11.598273    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551014    7.741982   12.457383    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756232    5.496400   12.451202    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295069    7.338162   13.298065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499970    5.091447   13.291167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970039    6.982586   14.093075    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172703    4.756802   14.091548    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673767    6.604546   14.932315    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869087    4.376160   14.929966    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374082    6.240831   15.751268    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169175    8.452775   15.741905    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.071019    5.846226   16.583888    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884525    8.081498   16.553013    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780760    5.492427   17.406581    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580426    7.695900   17.404723    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486153    5.141059   18.178628    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260712    7.337812   18.174627    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.984903    6.984075   19.016288    ( 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 16:47:43  -139.853126  -1.48
iter:   2 16:49:03  -155.702132  -1.53  -1.91
iter:   3 16:50:23  -136.223443  -2.01  -1.61
iter:   4 16:51:41  -134.698566  -2.50  -2.16
iter:   5 16:53:04  -134.514979  -3.17  -2.45
iter:   6 16:54:24  -134.457303c -3.25  -2.62
iter:   7 16:55:44  -134.442044c -3.94  -2.79
iter:   8 16:57:04  -134.438319c -3.81  -2.83
iter:   9 16:58:26  -134.426409c -4.41  -2.93
iter:  10 16:59:49  -134.421620c -4.77  -3.03
iter:  11 17:01:11  -134.419452c -4.71  -3.14
iter:  12 17:02:32  -134.419153c -4.62  -3.27
iter:  13 17:03:52  -134.418566c -5.26  -3.38
iter:  14 17:05:13  -134.419552c -5.51  -3.50
iter:  15 17:06:31  -134.421674c -5.23  -3.49
iter:  16 17:07:52  -134.418097c -5.50  -3.35
iter:  17 17:09:15  -134.417686c -5.76  -3.76
iter:  18 17:10:35  -134.417465c -6.13  -3.88
iter:  19 17:11:54  -134.417330c -6.24  -4.00
iter:  20 17:13:17  -134.417333c -6.65  -4.10c
iter:  21 17:14:41  -134.417247c -6.41  -4.13c
iter:  22 17:15:50  -134.417233c -6.91  -4.02c
iter:  23 17:17:08  -134.417190c -7.19  -4.28c
iter:  24 17:18:30  -134.417183c -7.27  -4.37c
iter:  25 17:19:50  -134.417199c -7.24  -4.38c
iter:  26 17:21:11  -134.417240c -7.35  -4.49c
iter:  27 17:22:31  -134.417237c -7.52c -4.64c

Converged after 27 iterations.

Dipole moment: (-158.992717, -0.467641, 0.038675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.390284
Potential:      +33.967219
External:        +0.000000
XC:             +68.649237
Entropy (-ST):   -2.564819
Local:           -3.361000
--------------------------
Free energy:   -135.699647
Extrapolated:  -134.417237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47843    1.46814
  0   350     -0.45855    1.38700
  0   351     -0.44555    1.33038
  0   352     -0.41491    1.18780

  1   349     -0.41754    1.20048
  1   350     -0.40960    1.16208
  1   351     -0.39162    1.07349
  1   352     -0.38352    1.03310


Fermi level: -0.37690

No gap

Forces in eV/Ang:
  0 Pd    0.04400    0.03626    0.18952
  1 Pd    0.00875   -0.09673    0.11102
  2 Pd   -0.00236   -0.06399    0.00863
  3 Pd    0.04539    0.01858    0.02267
  4 Pd   -0.07997   -0.01649   -0.20001
  5 Pd   -0.06968    0.03203   -0.17171
  6 Au   -0.00402    0.00182    0.10003
  7 Pd   -0.03923    0.00490    0.08078
  8 Pd   -0.01742   -0.01514   -0.01844
  9 Pd    0.03273    0.02651   -0.01052
 10 Pd    0.08608   -0.04636    0.05788
 11 Pd    0.02133   -0.01115    0.02269
 12 Pd   -0.07828    0.00081    0.00828
 13 Pd   -0.00438    0.08427    0.02764
 14 Pd    0.04052    0.01176    0.02515
 15 Pd   -0.00773   -0.09384    0.05191
 16 Pd    0.02372    0.01495   -0.08514
 17 Au    0.06896   -0.03753    0.06534
 18 Pd    0.02295   -0.04254    0.17094
 19 Pd    0.09447   -0.14388    0.04464
 20 Pd   -0.03824    0.02023   -0.05102
 21 Au   -0.06755    0.03851    0.12416
 22 Pd    0.01137    0.02138   -0.20076
 23 Pd   -0.16501   -0.15593   -0.20364
 24 Pd    0.05408   -0.09479    0.08506
 25 Au    0.01821    0.03279   -0.02539
 26 Pd    0.00035    0.05343    0.04185
 27 Au    0.00021   -0.04356   -0.16912
 28 Pd   -0.03202    0.08224   -0.19449
 29 Pd   -0.03893    0.05350   -0.21978
 30 Pd   -0.05022    0.00894   -0.01732
 31 Au    0.02571    0.04954    0.03527
 32 Au   -0.09674   -0.03013   -0.07131
 33 Pd    0.04512    0.02029   -0.07340
 34 Pd    0.05220   -0.01103    0.04795
 35 Pd    0.01115   -0.04312    0.03921
 36 Au   -0.01620    0.02637   -0.00918
 37 Pd   -0.03154   -0.00932    0.01352
 38 Pd    0.01995    0.02534    0.00939
 39 Pd    0.00385    0.01968    0.06558
 40 Au    0.05790   -0.02139    0.11359
 41 Pd    0.00010   -0.02769   -0.03657
 42 Pd    0.02444    0.00858    0.18439
 43 Pd    0.05429    0.00778    0.21681
 44 Pd   -0.03575    0.04006   -0.06372
 45 Pd   -0.03849    0.06093   -0.03972
 46 Au    0.04443    0.20459   -0.01072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293760    0.024895   10.066395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077646    2.167852   10.056480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598780    3.983024   10.822740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807147    1.824628   10.827775    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253863    3.647876   11.582317    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471325    1.477523   11.594876    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947784    3.278223   12.458361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150721    1.113341   12.457640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721102    2.900429   13.292190    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926584    0.730934   13.287386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385561    2.544987   14.086592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582223    0.386916   14.109396    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071856    2.183953   14.919139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280782    0.036139   14.922899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788042    1.825528   15.710918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579558    4.015717   15.723237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499567    1.443417   16.540731    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298863    3.655378   16.618331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191343    1.077865   17.425255    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001750    3.249438   17.387037    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874727    0.743428   18.171543    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.668579    2.946549   18.255036    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595489    0.373430   18.940820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337137    2.522984   18.932744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878919    4.371382   10.029181    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657605    6.614910    9.963399    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191156    8.456849   10.822527    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.415401    6.199752   10.734109    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844100    8.108965   11.577922    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064241    5.879894   11.559715    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541404    7.753107   12.454856    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757062    5.503111   12.454537    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284883    7.336033   13.292691    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509148    5.086005   13.284046    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976389    6.985367   14.098796    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172998    4.749452   14.095753    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673111    6.609967   14.934454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864326    4.370409   14.934703    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374849    6.246690   15.755848    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167728    8.460682   15.752163    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.077844    5.839742   16.605484    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887353    8.081920   16.547586    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786618    5.492711   17.438531    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591304    7.697097   17.440702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481374    5.148830   18.166708    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251186    7.348028   18.165131    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.993344    7.016575   19.015470    ( 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 17:24:25  -136.672540  -1.86
iter:   2 17:25:41  -141.427469  -1.92  -2.10
iter:   3 17:26:57  -135.968132  -2.28  -1.88
iter:   4 17:28:12  -134.634425  -3.01  -2.20
iter:   5 17:29:28  -134.565821  -3.40  -2.69
iter:   6 17:30:45  -134.523963c -3.96  -2.74
iter:   7 17:32:01  -134.513406c -4.31  -2.97
iter:   8 17:33:17  -134.508789c -4.17  -3.06
iter:   9 17:34:33  -134.507842c -4.73  -3.22
iter:  10 17:35:48  -134.506511c -5.08  -3.32
iter:  11 17:37:04  -134.506788c -5.04  -3.42
iter:  12 17:38:20  -134.505879c -5.30  -3.54
iter:  13 17:39:35  -134.505970c -5.69  -3.69
iter:  14 17:40:39  -134.505694c -5.76  -3.78
iter:  15 17:41:37  -134.505830c -6.03  -3.91
iter:  16 17:42:34  -134.505432c -6.15  -3.89
iter:  17 17:43:32  -134.505438c -6.29  -4.00
iter:  18 17:44:33  -134.505206c -6.53  -4.10c
iter:  19 17:45:52  -134.505214c -6.86  -4.31c
iter:  20 17:47:11  -134.505181c -7.04  -4.38c
iter:  21 17:48:30  -134.505211c -7.27  -4.49c
iter:  22 17:49:50  -134.505176c -7.37  -4.50c
iter:  23 17:51:09  -134.505222c -7.64c -4.53c

Converged after 23 iterations.

Dipole moment: (-158.988575, -1.289618, 0.038605) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.388621
Potential:      +34.672699
External:        +0.000000
XC:             +68.853268
Entropy (-ST):   -2.548897
Local:           -3.368120
--------------------------
Free energy:   -135.779671
Extrapolated:  -134.505222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48257    1.45181
  0   350     -0.46734    1.38917
  0   351     -0.45216    1.32295
  0   352     -0.41949    1.16994

  1   349     -0.42486    1.19584
  1   350     -0.41627    1.15423
  1   351     -0.39660    1.05705
  1   352     -0.38736    1.01094


Fermi level: -0.38517

No gap

Forces in eV/Ang:
  0 Pd    0.02490   -0.01971    0.04386
  1 Pd    0.02644   -0.02088    0.01878
  2 Pd   -0.04854    0.07580   -0.03048
  3 Pd   -0.01894    0.04965   -0.01967
  4 Pd    0.01646   -0.00048   -0.08205
  5 Pd   -0.01864   -0.00497   -0.05810
  6 Au   -0.00758    0.09049    0.06320
  7 Pd    0.00215    0.00390    0.12154
  8 Pd   -0.01160    0.06728   -0.01335
  9 Pd   -0.04392   -0.03763    0.01161
 10 Pd    0.00924    0.06499   -0.01858
 11 Pd    0.02567   -0.03545   -0.07116
 12 Pd   -0.00538   -0.00032    0.06148
 13 Pd    0.01792   -0.08287    0.05605
 14 Pd    0.03704    0.01251    0.04107
 15 Pd    0.01061    0.00454    0.02986
 16 Pd   -0.01775    0.02317   -0.10532
 17 Au    0.07721    0.04012   -0.04094
 18 Pd   -0.02257    0.01527    0.08036
 19 Pd    0.00666   -0.00598   -0.00286
 20 Pd    0.02966   -0.00371    0.02483
 21 Au   -0.04232    0.01839    0.05214
 22 Pd   -0.02067    0.02432   -0.06083
 23 Pd   -0.08893   -0.08413   -0.01612
 24 Pd    0.05271   -0.05727    0.06079
 25 Au    0.02602   -0.01983    0.03692
 26 Pd   -0.02840   -0.02299    0.04183
 27 Au   -0.06502    0.01114   -0.08160
 28 Pd    0.02809   -0.04743   -0.07707
 29 Pd    0.01465    0.00777   -0.05669
 30 Pd   -0.04450   -0.07891    0.01333
 31 Au   -0.00509    0.04780   -0.00018
 32 Au   -0.01330   -0.04021   -0.05297
 33 Pd   -0.00162    0.04617   -0.05093
 34 Pd   -0.05420   -0.04750   -0.03998
 35 Pd    0.00647    0.04590    0.00009
 36 Au    0.06078   -0.04902    0.06541
 37 Pd    0.01138    0.05412    0.04085
 38 Pd    0.02279   -0.01857   -0.06565
 39 Pd    0.01073   -0.05888   -0.06591
 40 Au    0.04726   -0.02424    0.04308
 41 Pd   -0.00395   -0.07541   -0.05862
 42 Pd   -0.01776    0.03543    0.04641
 43 Pd   -0.02989    0.00223    0.05063
 44 Pd   -0.00235   -0.02881   -0.01440
 45 Pd    0.06015   -0.00726    0.05310
 46 Au   -0.00732    0.12717    0.01578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299124    0.025918   10.082798    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081301    2.160030   10.067268    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593879    3.985922   10.819440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807176    1.830300   10.826655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251456    3.645614   11.562095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466148    1.478799   11.579600    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943747    3.287335   12.467996    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147105    1.115547   12.474210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722919    2.905016   13.291912    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925246    0.726414   13.289819    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388417    2.550049   14.084010    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585120    0.384658   14.102273    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069388    2.182214   14.927339    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282952    0.031326   14.931176    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792805    1.826518   15.713613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579769    4.012966   15.726402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499345    1.443975   16.524395    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311815    3.658748   16.621637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190384    1.076579   17.444121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007430    3.240640   17.388882    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875423    0.744527   18.171218    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659578    2.951253   18.270786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593938    0.377659   18.921392    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317831    2.504905   18.917951    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887340    4.359584   10.041642    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660150    6.615172    9.963356    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189067    8.458190   10.828850    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410968    6.196963   10.711097    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843937    8.109873   11.557906    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064058    5.883722   11.539720    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532334    7.750072   12.455860    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.755475    5.510704   12.454677    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282070    7.331317   13.286608    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512427    5.087001   13.277178    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970755    6.981888   14.094780    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173359    4.752845   14.096278    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681265    6.605874   14.944643    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864426    4.373929   14.942209    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377063    6.246779   15.750093    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167889    8.457396   15.746878    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084957    5.833621   16.618663    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888733    8.074330   16.538730    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786859    5.496856   17.454896    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591624    7.697721   17.458389    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479981    5.148046   18.160673    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254652    7.350366   18.167801    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.995455    7.042286   19.017535    ( 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 17:53:06  -134.893440  -2.44
iter:   2 17:54:26  -136.375747  -2.58  -2.46
iter:   3 17:55:45  -134.914715  -2.91  -2.16
iter:   4 17:57:03  -134.554721  -3.65  -2.49
iter:   5 17:58:17  -134.545929  -4.17  -3.12
iter:   6 17:59:32  -134.542039c -4.62  -3.19
iter:   7 18:00:47  -134.540400c -4.73  -3.34
iter:   8 18:02:03  -134.539305c -5.08  -3.45
iter:   9 18:03:19  -134.539575c -5.39  -3.58
iter:  10 18:04:35  -134.539548c -5.46  -3.66
iter:  11 18:05:52  -134.538872c -5.69  -3.60
iter:  12 18:07:09  -134.538849c -5.99  -3.93
iter:  13 18:08:26  -134.538848c -6.31  -3.98
iter:  14 18:09:42  -134.538797c -6.51  -4.08c
iter:  15 18:10:58  -134.538809c -6.36  -4.14c
iter:  16 18:12:13  -134.538695c -6.70  -4.32c
iter:  17 18:13:29  -134.538712c -7.01  -4.25c
iter:  18 18:14:45  -134.538664c -7.29  -4.46c
iter:  19 18:16:01  -134.538628c -7.25  -4.54c
iter:  20 18:17:18  -134.538617c -7.46c -4.63c

Converged after 20 iterations.

Dipole moment: (-158.642930, -1.267427, 0.036772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.944025
Potential:      +35.065131
External:        +0.000000
XC:             +68.961722
Entropy (-ST):   -2.538110
Local:           -3.352389
--------------------------
Free energy:   -135.807672
Extrapolated:  -134.538617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48712    1.44364
  0   350     -0.47575    1.39684
  0   351     -0.45651    1.31282
  0   352     -0.42540    1.16656

  1   349     -0.43221    1.19947
  1   350     -0.42220    1.15098
  1   351     -0.39986    1.04042
  1   352     -0.39084    0.99533


Fermi level: -0.39177

No gap

Forces in eV/Ang:
  0 Pd    0.01249   -0.01694   -0.00284
  1 Pd    0.02304    0.00932    0.00848
  2 Pd   -0.01339    0.07061   -0.02807
  3 Pd   -0.03370    0.00392    0.01584
  4 Pd    0.02525    0.01600   -0.02300
  5 Pd    0.00624   -0.00242   -0.00067
  6 Au   -0.00246    0.03698    0.05970
  7 Pd    0.00786    0.00227    0.08006
  8 Pd   -0.03218    0.04630   -0.00836
  9 Pd   -0.01932    0.01415   -0.00833
 10 Pd   -0.00434    0.05875   -0.02833
 11 Pd    0.00123   -0.03595   -0.07816
 12 Pd    0.02377    0.00622    0.05171
 13 Pd    0.01052   -0.06965    0.03858
 14 Pd    0.02364   -0.00827    0.01702
 15 Pd    0.02933    0.01707    0.03205
 16 Pd   -0.01562    0.03084   -0.07415
 17 Au   -0.00465    0.00776   -0.03134
 18 Pd   -0.01864    0.00950    0.01563
 19 Pd   -0.01489    0.03216    0.00427
 20 Pd    0.01782    0.00959    0.00290
 21 Au   -0.03018    0.02440    0.00686
 22 Pd   -0.02817    0.02183   -0.00276
 23 Pd   -0.01811   -0.01270    0.01841
 24 Pd    0.01429   -0.01647    0.00379
 25 Au    0.00738   -0.02232    0.00857
 26 Pd   -0.01899   -0.03695    0.02560
 27 Au   -0.01974    0.00618   -0.01951
 28 Pd    0.00978   -0.03595   -0.02242
 29 Pd   -0.00427   -0.01039   -0.01545
 30 Pd    0.00698   -0.05744    0.03595
 31 Au   -0.01197    0.02829    0.04543
 32 Au   -0.03084   -0.03386   -0.07348
 33 Pd   -0.01572    0.03996   -0.05160
 34 Pd   -0.00778   -0.04839   -0.04109
 35 Pd    0.00544    0.03474   -0.01197
 36 Au    0.00637   -0.04363    0.02270
 37 Pd    0.02580    0.04592    0.02353
 38 Pd    0.05303   -0.03507   -0.00571
 39 Pd    0.01487   -0.05475   -0.01629
 40 Au    0.02099    0.02216    0.01515
 41 Pd   -0.01734   -0.04330   -0.06972
 42 Pd   -0.01991    0.02476    0.02002
 43 Pd   -0.00858   -0.00406   -0.00512
 44 Pd    0.01857   -0.04278   -0.00455
 45 Pd    0.04802   -0.02855    0.02753
 46 Au   -0.01443    0.04177    0.03846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303624    0.025135   10.091915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086138    2.156942   10.075527    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590862    3.994871   10.814277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802928    1.832324   10.829327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252802    3.646412   11.548289    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464426    1.479605   11.571610    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940660    3.294818   12.480684    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145501    1.117382   12.492092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720108    2.911842   13.291263    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923699    0.727212   13.289782    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389111    2.559439   14.078475    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585972    0.379464   14.088709    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071757    2.181829   14.938107    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285235    0.021369   14.940216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797852    1.825219   15.715822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583885    4.013536   15.731886    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497718    1.447762   16.506659    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316394    3.660342   16.621574    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188000    1.076289   17.455926    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008829    3.239618   17.391000    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877106    0.747026   18.170117    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650600    2.957496   18.280645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589537    0.382838   18.910086    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305784    2.494343   18.910911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892821    4.351535   10.048067    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661672    6.612975    9.962538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186174    8.454681   10.835135    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408309    6.195227   10.695496    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843766    8.107535   11.544032    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062520    5.884452   11.525820    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529140    7.743456   12.461500    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752574    5.518019   12.461723    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276228    7.324868   13.273853    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512490    5.091150   13.267089    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968166    6.974523   14.087453    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174058    4.758324   14.094678    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685087    6.598714   14.952299    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867950    4.380624   14.949268    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385602    6.242419   15.748578    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169668    8.449759   15.743894    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.090762    5.833783   16.628371    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887361    8.066258   16.524585    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784929    5.501807   17.467400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592128    7.697419   17.467653    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482045    5.142358   18.156323    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261378    7.347974   18.171146    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.995145    7.060605   19.024228    ( 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 18:19:12  -134.705172  -2.56
iter:   2 18:20:30  -134.763332  -3.09  -2.65
iter:   3 18:21:48  -134.862605c -3.41  -2.62
iter:   4 18:22:53  -134.563718c -3.90  -2.50
iter:   5 18:23:52  -134.559458c -4.62  -3.18
iter:   6 18:24:52  -134.558341c -4.74  -3.30
iter:   7 18:25:51  -134.556952c -4.88  -3.41
iter:   8 18:26:50  -134.556688c -5.31  -3.55
iter:   9 18:28:01  -134.556311c -5.38  -3.67
iter:  10 18:29:23  -134.556592c -5.59  -3.87
iter:  11 18:30:45  -134.556323c -6.01  -3.72
iter:  12 18:32:07  -134.556211c -6.29  -3.94
iter:  13 18:33:28  -134.556108c -6.32  -4.07c
iter:  14 18:34:50  -134.556120c -6.53  -4.23c
iter:  15 18:36:12  -134.556022c -6.75  -4.34c
iter:  16 18:37:33  -134.555950c -7.00  -4.44c
iter:  17 18:38:54  -134.556021c -7.16  -4.44c
iter:  18 18:40:15  -134.555972c -7.46c -4.44c

Converged after 18 iterations.

Dipole moment: (-158.360567, -0.821512, 0.035040) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.482225
Potential:      +35.466140
External:        +0.000000
XC:             +69.059057
Entropy (-ST):   -2.531216
Local:           -3.333336
--------------------------
Free energy:   -135.821580
Extrapolated:  -134.555972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49127    1.43920
  0   350     -0.48239    1.40266
  0   351     -0.46010    1.30533
  0   352     -0.43073    1.16696

  1   349     -0.43831    1.20358
  1   350     -0.42696    1.14860
  1   351     -0.40262    1.02799
  1   352     -0.39395    0.98467


Fermi level: -0.39702

No gap

Forces in eV/Ang:
  0 Pd    0.00195   -0.00535    0.00086
  1 Pd    0.00954    0.01091    0.02362
  2 Pd    0.00229    0.01771   -0.00434
  3 Pd   -0.01173   -0.01324    0.03223
  4 Pd    0.01571    0.00975    0.01100
  5 Pd    0.01230    0.00878    0.02440
  6 Au   -0.00056    0.00514    0.01685
  7 Pd    0.00154    0.00071    0.01319
  8 Pd   -0.00660    0.01894    0.00560
  9 Pd   -0.00989   -0.00208    0.00538
 10 Pd   -0.00543    0.01778   -0.02022
 11 Pd   -0.00403   -0.00657   -0.04623
 12 Pd    0.01565    0.00019    0.03510
 13 Pd    0.00399   -0.01943    0.01099
 14 Pd    0.00924   -0.00258   -0.00627
 15 Pd    0.01160    0.01362    0.00309
 16 Pd   -0.01565   -0.00004   -0.01171
 17 Au   -0.01113   -0.01557   -0.01839
 18 Pd   -0.00619   -0.00787   -0.01832
 19 Pd   -0.02677    0.03998    0.00929
 20 Pd   -0.00284    0.01568   -0.02065
 21 Au   -0.00242    0.01617   -0.01396
 22 Pd   -0.02253    0.01629   -0.01377
 23 Pd    0.01200    0.02728    0.01531
 24 Pd   -0.01309    0.01236    0.00188
 25 Au   -0.00793   -0.01085    0.00519
 26 Pd   -0.00818   -0.01388   -0.00383
 27 Au    0.00528    0.00147   -0.00607
 28 Pd    0.00284   -0.01668    0.00147
 29 Pd    0.00258   -0.02816    0.00002
 30 Pd    0.02330   -0.01179   -0.00029
 31 Au   -0.00943   -0.00981   -0.00731
 32 Au   -0.00043   -0.00209   -0.01201
 33 Pd   -0.01773    0.00944   -0.01893
 34 Pd   -0.02423   -0.00209   -0.03225
 35 Pd   -0.00047    0.00998    0.00085
 36 Au    0.01563   -0.01570    0.01314
 37 Pd    0.01422    0.00136    0.03316
 38 Pd    0.02789   -0.02076    0.00157
 39 Pd    0.00336   -0.02357   -0.01477
 40 Au    0.00263    0.01108   -0.00295
 41 Pd   -0.00409    0.00652   -0.01474
 42 Pd   -0.00513    0.02118    0.01657
 43 Pd    0.00644   -0.00742   -0.02717
 44 Pd    0.01418   -0.02064    0.01845
 45 Pd    0.01089   -0.01833    0.01329
 46 Au   -0.00818   -0.01190    0.03297

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.466    30.466   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.700   122.700   1.3% ||
Hamiltonian:                                20.737     0.102   0.0% |
 Atomic:                                     5.418     4.696   0.1% |
  XC Correction:                             0.721     0.721   0.0% |
 Calculate atomic Hamiltonians:             10.884    10.884   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 4.245     4.245   0.0% |
LCAO initialization:                       136.266     0.381   0.0% |
 LCAO eigensolver:                           7.553     0.004   0.0% |
  Calculate projections:                     0.100     0.100   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.075     1.075   0.0% |
  Potential matrix:                          6.261     6.261   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             126.907   126.907   1.4% ||
 Set positions (LCAO WFS):                   1.425     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.794     0.794   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.666     0.666   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                                9003.733   310.641   3.3% ||
 Davidson:                                7565.923  1353.742  14.5% |-----|
  Apply H:                                 782.223   765.666   8.2% |--|
   HMM T:                                   16.557    16.557   0.2% |
  Subspace diag:                          1292.482     0.041   0.0% |
   calc_h_matrix:                          975.006   204.811   2.2% ||
    Apply H:                               770.195   752.239   8.0% |--|
     HMM T:                                 17.956    17.956   0.2% |
   diagonalize:                             20.875    20.875   0.2% |
   rotate_psi:                             296.560   296.560   3.2% ||
  calc. matrices:                         2759.482  1217.184  13.0% |----|
   Apply H:                               1542.298  1509.229  16.1% |-----|
    HMM T:                                  33.069    33.069   0.4% |
  diagonalize:                             813.922   813.922   8.7% |--|
  rotate_psi:                              564.072   564.072   6.0% |-|
 Density:                                  715.027     0.009   0.0% |
  Atomic density matrices:                   1.852     1.852   0.0% |
  Mix:                                     293.303   293.303   3.1% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          419.749   419.741   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              386.076     2.380   0.0% |
  Atomic:                                   55.848    39.280   0.4% |
   XC Correction:                           16.567    16.567   0.2% |
  Calculate atomic Hamiltonians:           229.269   229.269   2.5% ||
  Communicate:                               0.712     0.712   0.0% |
  Poisson:                                   1.225     1.225   0.0% |
  XC 3D grid:                               96.643    96.643   1.0% |
 Orthonormalize:                            26.066     0.003   0.0% |
  calc_s_matrix:                             4.066     4.066   0.0% |
  inverse-cholesky:                          0.492     0.492   0.0% |
  projections:                              14.891    14.891   0.2% |
  rotate_psi_s:                              6.614     6.614   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.861    39.861   0.4% |
-------------------------------------------------------------------
Total:                                              9354.484 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 18:40:41 2023
