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

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 15:51:50 2023
Arch:   x86_64
Pid:    51679
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: 222.60 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    Pd                 
                                        Pd        
                   Pd             Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 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 Au     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 Au     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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 15:55:28  -174.254415
iter:   2 15:56:43  -162.382323  -1.29  -1.20
iter:   3 15:57:59  -155.836119  -1.61  -1.27
iter:   4 15:59:08  -171.107147  -0.68  -1.31
iter:   5 16:00:12  -143.541179  -1.11  -1.40
iter:   6 16:01:16  -137.173793  -2.02  -1.76
iter:   7 16:02:21  -136.350204  -2.02  -1.83
iter:   8 16:03:25  -135.729775  -2.49  -1.89
iter:   9 16:04:38  -135.100779  -2.53  -1.97
iter:  10 16:06:09  -134.952274  -2.85  -2.08
iter:  11 16:07:40  -134.681269  -3.14  -2.16
iter:  12 16:09:12  -134.437953  -2.86  -2.24
iter:  13 16:10:44  -134.293503  -2.97  -2.37
iter:  14 16:12:16  -134.236448c -3.48  -2.56
iter:  15 16:13:47  -134.207489c -3.84  -2.64
iter:  16 16:15:19  -134.203310c -3.87  -2.74
iter:  17 16:16:50  -134.188171c -4.28  -2.79
iter:  18 16:18:22  -134.182735c -4.58  -2.85
iter:  19 16:19:54  -134.181591c -4.50  -2.91
iter:  20 16:21:26  -134.184724c -4.59  -2.97
iter:  21 16:22:58  -134.184119c -4.86  -3.00
iter:  22 16:24:28  -134.182685c -5.28  -3.08
iter:  23 16:26:00  -134.185290c -5.09  -3.14
iter:  24 16:27:32  -134.182638c -5.24  -3.20
iter:  25 16:28:57  -134.182415c -5.35  -3.36
iter:  26 16:30:18  -134.181845c -5.85  -3.50
iter:  27 16:31:36  -134.181721c -5.99  -3.58
iter:  28 16:32:58  -134.180585c -5.78  -3.57
iter:  29 16:34:19  -134.180572c -5.91  -3.75
iter:  30 16:35:41  -134.179857c -6.03  -3.73
iter:  31 16:37:01  -134.179806c -6.54  -3.94
iter:  32 16:38:22  -134.179836c -6.72  -3.99
iter:  33 16:39:44  -134.179703c -6.90  -4.02c
iter:  34 16:41:05  -134.179663c -6.96  -4.08c
iter:  35 16:42:27  -134.179662c -7.34  -4.09c
iter:  36 16:43:48  -134.179636c -7.77c -4.15c

Converged after 36 iterations.

Dipole moment: (-157.705053, -0.418165, -0.017390) |e|*Ang

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

Kinetic:       -222.666207
Potential:      +25.388942
External:        +0.000000
XC:             +67.776810
Entropy (-ST):   -2.563399
Local:           -3.397482
--------------------------
Free energy:   -135.461335
Extrapolated:  -134.179636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43994    1.47224
  0   350     -0.42156    1.39786
  0   351     -0.38742    1.24526
  0   352     -0.37460    1.18416

  1   349     -0.37819    1.20144
  1   350     -0.36423    1.13360
  1   351     -0.34891    1.05776
  1   352     -0.33595    0.99304


Fermi level: -0.33734

No gap

Forces in eV/Ang:
  0 Pd   -0.06024   -0.04120    0.42065
  1 Pd   -0.01793   -0.05392    0.25218
  2 Pd    0.09140   -0.05604    0.06227
  3 Pd    0.14982    0.00364   -0.01143
  4 Pd   -0.30449   -0.07068   -0.28057
  5 Pd   -0.06658    0.03209   -0.24220
  6 Au   -0.11902   -0.32818   -0.05920
  7 Pd   -0.23249    0.07664   -0.10711
  8 Pd    0.27667   -0.21440    0.14154
  9 Pd    0.12300    0.09284    0.18649
 10 Pd   -0.10129    0.14417   -0.03828
 11 Pd   -0.03543    0.16733    0.06279
 12 Pd   -0.04068    0.03817   -0.10219
 13 Au   -0.00379    0.01649   -0.06048
 14 Pd    0.10269   -0.05976   -0.47248
 15 Pd    0.08014    0.14960   -0.20525
 16 Pd    0.07737   -0.13599   -0.11899
 17 Pd    0.11185    0.18540    0.11029
 18 Pd   -0.05613   -0.03858    0.27425
 19 Au   -0.29990    0.27075    0.38006
 20 Au   -0.16404   -0.27414    0.45941
 21 Au   -0.03255    0.26430    0.40712
 22 Pd    0.03662   -0.13799   -0.28808
 23 Au    0.07217   -0.08814   -0.06908
 24 Pd    0.14282   -0.12352    0.05629
 25 Pd    0.15203    0.02498    0.27858
 26 Au    0.01133    0.07474   -0.49381
 27 Pd   -0.19838   -0.04003    0.03701
 28 Pd    0.22463    0.34397   -0.41317
 29 Au   -0.33966    0.00929   -0.92660
 30 Pd   -0.01649    0.10937   -0.22637
 31 Au    0.46110    0.07574   -0.19945
 32 Pd   -0.19872   -0.11407    0.14019
 33 Pd    0.16324   -0.09097    0.06184
 34 Au   -0.02663    0.25444    0.39843
 35 Pd   -0.33426   -0.11612    0.35904
 36 Pd    0.10882   -0.09291    0.12971
 37 Pd    0.08466   -0.07145    0.14081
 38 Pd    0.02605   -0.15763    0.11211
 39 Pd   -0.04555   -0.03618   -0.04409
 40 Pd   -0.12556   -0.09922    0.31755
 41 Pd    0.16475   -0.17924    0.12100
 42 Pd    0.01974    0.20531    0.17889
 43 Pd    0.03049   -0.15875    0.31391
 44 Pd    0.08269    0.19651   -0.27736
 45 Pd   -0.03681   -0.13648   -0.26550
 46 Pd    0.06449    0.18343   -0.55573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274862   -0.004120   10.042065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074279    2.193253   10.025218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597246    4.025246   10.825613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807903    1.832568   10.818243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250437    3.657341   11.610717    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479042    1.468972   11.614553    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961764    3.265149   12.452240    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155230    1.106986   12.447449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718181    2.910086   13.291701    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907628    0.742165   13.296196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373163    2.579503   14.093105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584564    0.383174   14.103212    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072004    2.202462   14.906100    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280507    0.001649   14.910272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803190    1.826228   15.688458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596120    4.045809   15.715182    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493437    1.452165   16.543194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292071    3.682948   16.566122    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172865    1.095464   17.401905    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.943675    3.325043   17.412486    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878923    0.705468   18.239807    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.687259    2.957957   18.234579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591769    0.352641   18.984445    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390510    2.556272   19.006345    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885540    4.384938   10.005629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681648    6.598433   10.027858    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179612    8.435613   10.770005    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.363455    6.225491   10.823088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893721    8.096095   11.597456    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.042106    5.863983   11.546113    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562389    7.706194   12.435523    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.814961    5.504186   12.438215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261014    7.317410   13.291566    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502024    5.121075   13.283730    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971002    6.987819   14.136776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145053    4.752119   14.132837    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677326    6.586644   14.929290    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879724    4.390145   14.930401    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385898    6.213731   15.746917    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173924    8.424521   15.731298    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063516    5.853132   16.586848    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887733    8.043775   16.567193    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770826    5.517144   17.392369    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567086    7.679383   17.405871    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493969    5.149823   18.166131    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277205    7.315169   18.167316    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980114    6.980719   18.957680    ( 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 16:45:46  -139.117309  -1.40
iter:   2 16:47:06  -136.779297  -1.91  -1.94
iter:   3 16:48:28  -138.904276  -2.23  -2.09
iter:   4 16:49:51  -135.050058  -2.59  -1.94
iter:   5 16:51:13  -134.719266  -3.21  -2.34
iter:   6 16:52:35  -134.639416  -3.19  -2.55
iter:   7 16:53:58  -134.567827c -3.75  -2.58
iter:   8 16:55:19  -134.541710c -3.62  -2.75
iter:   9 16:56:41  -134.539573c -4.26  -2.95
iter:  10 16:58:03  -134.550987c -4.48  -3.00
iter:  11 16:59:25  -134.539487c -4.71  -2.95
iter:  12 17:00:47  -134.531814c -4.41  -3.06
iter:  13 17:02:09  -134.533318c -4.81  -3.31
iter:  14 17:03:31  -134.532317c -5.05  -3.41
iter:  15 17:04:50  -134.531706c -5.21  -3.56
iter:  16 17:05:59  -134.531871c -5.40  -3.66
iter:  17 17:07:07  -134.532619c -5.73  -3.60
iter:  18 17:08:16  -134.530852c -5.50  -3.51
iter:  19 17:09:40  -134.530681c -5.99  -3.86
iter:  20 17:11:11  -134.530564c -6.43  -3.99
iter:  21 17:12:42  -134.530496c -6.40  -4.09c
iter:  22 17:14:13  -134.530501c -6.84  -4.23c
iter:  23 17:15:44  -134.530579c -6.61  -4.26c
iter:  24 17:17:15  -134.530518c -7.11  -4.13c
iter:  25 17:18:47  -134.530551c -7.16  -4.39c
iter:  26 17:20:20  -134.530569c -7.38  -4.58c
iter:  27 17:21:55  -134.530592c -7.56c -4.69c

Converged after 27 iterations.

Dipole moment: (-159.015576, -0.433889, -0.019012) |e|*Ang

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

Kinetic:       -234.726017
Potential:      +35.849809
External:        +0.000000
XC:             +69.000955
Entropy (-ST):   -2.557008
Local:           -3.376835
--------------------------
Free energy:   -135.809096
Extrapolated:  -134.530592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45001    1.46761
  0   350     -0.43111    1.39059
  0   351     -0.39624    1.23373
  0   352     -0.38003    1.15581

  1   349     -0.39194    1.21333
  1   350     -0.37780    1.14491
  1   351     -0.36122    1.06297
  1   352     -0.34729    0.99340


Fermi level: -0.34861

No gap

Forces in eV/Ang:
  0 Pd   -0.05171   -0.00858    0.19721
  1 Pd   -0.01733   -0.01919    0.09585
  2 Pd    0.04873   -0.10214   -0.00597
  3 Pd    0.08640    0.02358   -0.00097
  4 Pd   -0.12348   -0.01797   -0.16235
  5 Pd   -0.05148    0.04836   -0.18345
  6 Au   -0.01690    0.22648    0.07208
  7 Pd   -0.09802   -0.03063    0.02843
  8 Pd    0.06323    0.02228   -0.04535
  9 Pd   -0.04651   -0.10998   -0.10851
 10 Pd    0.01865   -0.00286    0.00008
 11 Pd    0.10912   -0.05766   -0.04058
 12 Pd   -0.04874    0.00463    0.09406
 13 Au   -0.02266   -0.01427    0.03428
 14 Pd   -0.02475    0.02464    0.20231
 15 Pd    0.00141   -0.02777    0.04563
 16 Pd    0.00644    0.03234   -0.01681
 17 Pd   -0.00079   -0.04352    0.13871
 18 Pd    0.01780   -0.02902    0.10723
 19 Au    0.03228   -0.07069    0.25636
 20 Au   -0.07498    0.14193    0.08541
 21 Au   -0.11578    0.06133    0.04429
 22 Pd    0.03522   -0.01830   -0.21849
 23 Au   -0.01455   -0.03514   -0.10125
 24 Pd    0.14100   -0.12305    0.08600
 25 Pd    0.09717    0.00723    0.02945
 26 Au    0.05297    0.03939   -0.13945
 27 Pd   -0.13119   -0.00939    0.03103
 28 Pd   -0.01149    0.07898   -0.14932
 29 Au    0.03937   -0.02396   -0.24906
 30 Pd   -0.02937    0.11588    0.09864
 31 Au   -0.23224    0.01442    0.13686
 32 Pd    0.04598   -0.04643   -0.07680
 33 Pd    0.08282    0.00805    0.01676
 34 Au    0.00964   -0.17412   -0.22367
 35 Pd    0.06982    0.03275   -0.04606
 36 Pd    0.06599    0.01194   -0.00164
 37 Pd   -0.01904    0.02155   -0.02739
 38 Pd   -0.02211    0.03115    0.00716
 39 Pd   -0.05478    0.08077    0.09397
 40 Pd   -0.03747   -0.05918    0.13299
 41 Pd    0.06978    0.03888    0.00307
 42 Pd    0.04426   -0.00081    0.11593
 43 Pd    0.07764   -0.04380    0.16844
 44 Pd    0.04194    0.03127   -0.13425
 45 Pd   -0.05272   -0.08347   -0.13335
 46 Pd    0.04741    0.05070   -0.26552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.267558   -0.006039   10.074249    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071882    2.189827   10.041943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604915    4.012247   10.826340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821222    1.835358   10.817873    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229353    3.653675   11.585712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471621    1.475252   11.587995    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957124    3.283715   12.459175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138703    1.105207   12.448285    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731715    2.907783   13.289702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905075    0.731641   13.287964    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373008    2.582443   14.092246    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596291    0.380346   14.099976    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065485    2.203859   14.914585    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277820    0.000385   14.912836    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802676    1.827702   15.700976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598100    4.046013   15.715768    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495931    1.452795   16.538565    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294517    3.682155   16.584550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173637    1.091258   17.420436    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.940582    3.323064   17.450542    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866594    0.715549   18.260032    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.673225    2.970993   18.248896    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596644    0.347411   18.952823    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390475    2.550239   18.993152    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904970    4.368008   10.016781    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696253    6.599830   10.037556    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.185951    8.441831   10.742795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.343892    6.223505   10.827491    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.897495    8.112964   11.570941    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.038925    5.861442   11.496502    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558643    7.721981   12.441718    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.798747    5.507560   12.449408    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261788    7.309491   13.285926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515236    5.119937   13.287057    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971505    6.973595   14.120127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145491    4.753247   14.135689    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687372    6.585908   14.932043    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879457    4.390999   14.930449    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383950    6.213733   15.750281    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166601    8.432976   15.741088    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056366    5.844086   16.609320    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899482    8.044176   16.570288    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776356    5.521706   17.409737    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576693    7.670753   17.432331    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500660    5.157869   18.144426    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270316    7.302489   18.145983    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987020    6.990700   18.914590    ( 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 17:24:11  -136.733257  -1.92
iter:   2 17:25:44  -143.834181  -1.86  -2.09
iter:   3 17:27:04  -135.901949  -2.26  -1.82
iter:   4 17:28:26  -134.793027  -2.94  -2.24
iter:   5 17:29:50  -134.672350  -3.45  -2.64
iter:   6 17:31:14  -134.660297c -3.98  -2.82
iter:   7 17:32:39  -134.641693c -4.32  -2.93
iter:   8 17:34:04  -134.635927c -4.31  -3.07
iter:   9 17:35:24  -134.634549c -4.75  -3.22
iter:  10 17:36:44  -134.633921c -5.12  -3.34
iter:  11 17:38:02  -134.634193c -4.93  -3.44
iter:  12 17:39:16  -134.633604c -5.62  -3.58
iter:  13 17:40:35  -134.633790c -5.71  -3.69
iter:  14 17:41:54  -134.633136c -5.74  -3.71
iter:  15 17:43:13  -134.633006c -5.88  -3.99
iter:  16 17:44:32  -134.632988c -6.46  -4.15c
iter:  17 17:45:51  -134.632997c -6.77  -4.20c
iter:  18 17:47:12  -134.632995c -6.83  -4.25c
iter:  19 17:48:33  -134.633014c -6.89  -4.33c
iter:  20 17:49:55  -134.633003c -7.15  -4.25c
iter:  21 17:51:17  -134.632992c -7.46c -4.44c

Converged after 21 iterations.

Dipole moment: (-158.217134, -0.038154, -0.019342) |e|*Ang

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

Kinetic:       -236.207545
Potential:      +36.948544
External:        +0.000000
XC:             +69.271482
Entropy (-ST):   -2.543017
Local:           -3.373964
--------------------------
Free energy:   -135.904500
Extrapolated:  -134.632992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45755    1.47041
  0   350     -0.43571    1.38114
  0   351     -0.40296    1.23330
  0   352     -0.38475    1.14558

  1   349     -0.39549    1.19769
  1   350     -0.38457    1.14469
  1   351     -0.36708    1.05819
  1   352     -0.35450    0.99536


Fermi level: -0.35543

No gap

Forces in eV/Ang:
  0 Pd   -0.01734    0.00204    0.03408
  1 Pd    0.00311    0.01781    0.07021
  2 Pd   -0.04680    0.01716    0.00624
  3 Pd   -0.02721    0.02949    0.01517
  4 Pd    0.02528    0.00128   -0.06426
  5 Pd   -0.01696    0.01924   -0.08767
  6 Au   -0.05146    0.04672    0.07657
  7 Pd    0.04955    0.04272    0.09073
  8 Pd   -0.04534    0.01755   -0.01029
  9 Pd   -0.04170   -0.02127   -0.05115
 10 Pd    0.05499   -0.01355   -0.00437
 11 Pd   -0.03214   -0.05133   -0.04541
 12 Pd    0.00049    0.01268    0.08053
 13 Au    0.03623   -0.01547    0.09723
 14 Pd   -0.03451    0.00491    0.12046
 15 Pd   -0.02420   -0.05215    0.05005
 16 Pd    0.00539    0.05393   -0.02876
 17 Pd    0.02901   -0.04412    0.02966
 18 Pd   -0.00232   -0.03385    0.03895
 19 Au    0.01372   -0.01615    0.13763
 20 Au   -0.02750    0.09307    0.04694
 21 Au   -0.00431    0.01252    0.03066
 22 Pd    0.00754    0.05463   -0.08867
 23 Au   -0.07396    0.00042   -0.03122
 24 Pd    0.12858   -0.08136    0.03674
 25 Pd    0.00614   -0.04087    0.03687
 26 Au    0.01947   -0.02083   -0.04281
 27 Pd   -0.00818    0.01618    0.02980
 28 Pd   -0.02323   -0.02769   -0.06999
 29 Au   -0.01052    0.01107   -0.15362
 30 Pd   -0.08133   -0.03077    0.14351
 31 Au   -0.03713    0.03992    0.03271
 32 Pd    0.07936    0.01129   -0.08357
 33 Pd   -0.04792    0.03105   -0.01331
 34 Au   -0.04059   -0.03749   -0.06982
 35 Pd    0.07112    0.02702   -0.05992
 36 Pd    0.00217    0.00532    0.01708
 37 Pd   -0.02578   -0.01166    0.10540
 38 Pd    0.02280    0.03625   -0.10747
 39 Pd    0.07111    0.00036   -0.00470
 40 Pd    0.02893   -0.05383   -0.07547
 41 Pd   -0.02510    0.02873   -0.21700
 42 Pd    0.03023   -0.04938    0.01062
 43 Pd    0.03847    0.02502    0.04559
 44 Pd    0.00056   -0.08395    0.00323
 45 Pd    0.01619   -0.00008    0.00769
 46 Pd   -0.00055    0.02983   -0.04384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.262268   -0.006767   10.093240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071340    2.190595   10.059133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602011    4.009706   10.827961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823340    1.840271   10.819681    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223032    3.652004   11.566300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466289    1.480209   11.565265    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947647    3.293327   12.471230    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137782    1.110997   12.459778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732582    2.907496   13.288887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899709    0.726079   13.279986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379436    2.582867   14.091041    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595605    0.373985   14.093361    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063016    2.206356   14.927315    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281737   -0.001966   14.926183    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798777    1.828333   15.717179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596220    4.040402   15.720878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498160    1.459042   16.532131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300191    3.677597   16.595647    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173096    1.084984   17.434238    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.938773    3.322595   17.485007    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857359    0.728996   18.277080    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.667668    2.979331   18.261333    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599603    0.351773   18.927865    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381191    2.547508   18.983957    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.929926    4.350377   10.025921    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703284    6.595044   10.048160    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190778    8.441773   10.723662    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.334525    6.224659   10.833276    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.897604    8.117894   11.549105    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.033497    5.862154   11.451274    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546359    7.724097   12.461032    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.792363    5.514691   12.455796    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270942    7.307360   13.274071    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514663    5.122921   13.286926    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966008    6.966029   14.108675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152249    4.756232   14.131747    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691970    6.585565   14.936380    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876654    4.389103   14.945799    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386577    6.217216   15.737997    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173272    8.435538   15.743352    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056753    5.832991   16.609501    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901487    8.046597   16.543329    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782425    5.518409   17.418527    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585323    7.669833   17.450019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503694    5.151034   18.135181    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269858    7.297048   18.137564    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989819    6.999629   18.889466    ( 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 17:53:16  -135.034486  -2.25
iter:   2 17:54:36  -136.037609  -2.66  -2.47
iter:   3 17:55:54  -135.000446  -3.00  -2.22
iter:   4 17:57:12  -134.704309  -3.63  -2.51
iter:   5 17:58:30  -134.692138c -4.09  -2.98
iter:   6 17:59:48  -134.687633c -4.41  -3.11
iter:   7 18:01:07  -134.685480c -4.57  -3.22
iter:   8 18:02:25  -134.684294c -4.99  -3.35
iter:   9 18:03:43  -134.683676c -5.06  -3.46
iter:  10 18:05:01  -134.684747c -5.30  -3.64
iter:  11 18:06:19  -134.683382c -5.58  -3.53
iter:  12 18:07:38  -134.683255c -5.93  -3.79
iter:  13 18:08:56  -134.683154c -5.91  -3.89
iter:  14 18:10:15  -134.683055c -6.13  -4.06c
iter:  15 18:11:33  -134.682981c -6.39  -4.12c
iter:  16 18:12:51  -134.682931c -6.73  -4.21c
iter:  17 18:14:10  -134.682935c -6.93  -4.28c
iter:  18 18:15:29  -134.682927c -6.95  -4.24c
iter:  19 18:16:48  -134.682921c -7.16  -4.41c
iter:  20 18:17:55  -134.682942c -7.35  -4.54c
iter:  21 18:19:02  -134.682968c -7.57c -4.66c

Converged after 21 iterations.

Dipole moment: (-157.314688, 0.384812, -0.019659) |e|*Ang

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

Kinetic:       -237.304686
Potential:      +37.794052
External:        +0.000000
XC:             +69.442731
Entropy (-ST):   -2.531571
Local:           -3.349280
--------------------------
Free energy:   -135.948754
Extrapolated:  -134.682968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46576    1.47268
  0   350     -0.44339    1.38135
  0   351     -0.41184    1.23915
  0   352     -0.39145    1.14099

  1   349     -0.40133    1.18903
  1   350     -0.39086    1.13812
  1   351     -0.37446    1.05693
  1   352     -0.36039    0.98664


Fermi level: -0.36306

No gap

Forces in eV/Ang:
  0 Pd    0.01012   -0.00692    0.00940
  1 Pd    0.01672    0.01771    0.02745
  2 Pd   -0.01480    0.05085    0.01220
  3 Pd   -0.07045   -0.01617    0.02686
  4 Pd    0.03776    0.02421    0.00339
  5 Pd    0.01676   -0.00854    0.00796
  6 Au    0.00281    0.03017    0.05889
  7 Pd    0.03800   -0.01208    0.07565
  8 Pd   -0.06610    0.00395    0.04500
  9 Pd   -0.01224    0.03545    0.00188
 10 Pd    0.01038    0.00279   -0.02016
 11 Pd   -0.05183    0.03123   -0.04096
 12 Pd    0.03858    0.00528    0.08109
 13 Au    0.04239    0.00001    0.04483
 14 Pd   -0.02678   -0.00047    0.02215
 15 Pd    0.00207   -0.03115   -0.00827
 16 Pd   -0.01044    0.02531   -0.06070
 17 Pd    0.03270   -0.00586   -0.04759
 18 Pd    0.00110   -0.01599    0.01503
 19 Au   -0.02243    0.01856    0.06875
 20 Au    0.02356   -0.00266    0.02060
 21 Au    0.01589   -0.02446    0.03476
 22 Pd   -0.04512    0.03156   -0.04172
 23 Au   -0.04990    0.00775    0.04134
 24 Pd    0.04574   -0.02639    0.01216
 25 Pd   -0.02450   -0.02968    0.00741
 26 Au   -0.02046   -0.00072   -0.00717
 27 Pd    0.02088    0.02862    0.01371
 28 Pd   -0.03134   -0.04669   -0.02441
 29 Au    0.03872   -0.03065   -0.07751
 30 Pd   -0.00211   -0.00511    0.08269
 31 Au   -0.04578   -0.01860    0.03013
 32 Pd    0.02252    0.04566   -0.06159
 33 Pd   -0.03843   -0.01089    0.00165
 34 Au   -0.02438   -0.01136   -0.07210
 35 Pd    0.00147    0.00376   -0.06045
 36 Pd   -0.02838   -0.02732    0.03774
 37 Pd    0.00001   -0.02255    0.07259
 38 Pd    0.03794   -0.01913   -0.06371
 39 Pd    0.06750   -0.01345   -0.01751
 40 Pd    0.03315   -0.01873   -0.09671
 41 Pd   -0.02987    0.00759   -0.09443
 42 Pd    0.00489    0.01527   -0.02298
 43 Pd   -0.01429    0.00277   -0.01451
 44 Pd    0.01171   -0.03964    0.02906
 45 Pd    0.05441    0.00988    0.03156
 46 Pd   -0.00021    0.05142   -0.00993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.260568   -0.008473   10.107651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073223    2.192839   10.072608    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600296    4.014093   10.830591    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816041    1.840025   10.824284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222301    3.654323   11.555188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465547    1.481806   11.553477    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943791    3.304063   12.485457    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139879    1.110957   12.475172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725740    2.907256   13.295268    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895732    0.727767   13.276315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383040    2.584184   14.087362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589591    0.376262   14.084395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066764    2.208325   14.945350    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289009   -0.002978   14.937937    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793443    1.828656   15.727663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596365    4.034019   15.721183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497915    1.464933   16.519714    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307705    3.675277   16.595764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173132    1.079585   17.445027    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.933746    3.325292   17.514729    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.855269    0.734633   18.290414    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665575    2.981254   18.274077    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594729    0.356899   18.906808    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370545    2.546518   18.984558    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.949168    4.337067   10.033009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704866    6.589193   10.055104    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190506    8.442881   10.710327    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.330624    6.228968   10.838194    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893918    8.116092   11.532478    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.036401    5.857315   11.413610    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541108    7.727071   12.480975    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.780999    5.515055   12.464279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277342    7.311933   13.259860    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511283    5.121958   13.287826    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.960477    6.959517   14.091411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154374    4.757858   14.122297    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691238    6.581040   14.944276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875769    4.385085   14.962291    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392909    6.215283   15.724901    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184393    8.435858   15.743185    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060421    5.824551   16.599467    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900028    8.048381   16.520498    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786284    5.520717   17.421484    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587915    7.668138   17.459169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507843    5.144432   18.132055    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276634    7.294173   18.135186    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992096    7.012566   18.870688    ( 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 18:20:40  -134.821936  -2.41
iter:   2 18:22:02  -135.518987  -3.02  -2.70
iter:   3 18:23:30  -134.772145  -3.33  -2.29
iter:   4 18:24:58  -134.716532  -4.16  -2.82
iter:   5 18:26:26  -134.713509c -4.39  -3.16
iter:   6 18:27:53  -134.711189c -4.70  -3.25
iter:   7 18:29:22  -134.710307c -4.78  -3.33
iter:   8 18:30:52  -134.710011c -5.10  -3.48
iter:   9 18:32:21  -134.709574c -5.22  -3.58
iter:  10 18:33:52  -134.709519c -5.57  -3.68
iter:  11 18:35:22  -134.708827c -5.75  -3.70
iter:  12 18:36:51  -134.708774c -5.96  -3.91
iter:  13 18:38:20  -134.708773c -6.27  -4.02c
iter:  14 18:39:42  -134.708646c -6.35  -4.10c
iter:  15 18:40:57  -134.708594c -6.47  -4.23c
iter:  16 18:42:19  -134.708648c -6.77  -4.32c
iter:  17 18:43:40  -134.708546c -7.02  -4.23c
iter:  18 18:45:01  -134.708553c -7.22  -4.47c
iter:  19 18:46:21  -134.708593c -7.22  -4.55c
iter:  20 18:47:42  -134.708581c -7.62c -4.66c

Converged after 20 iterations.

Dipole moment: (-156.951379, 0.594333, -0.019238) |e|*Ang

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

Kinetic:       -237.346669
Potential:      +37.747032
External:        +0.000000
XC:             +69.495266
Entropy (-ST):   -2.524557
Local:           -3.341931
--------------------------
Free energy:   -135.970859
Extrapolated:  -134.708581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47156    1.47011
  0   350     -0.45072    1.38506
  0   351     -0.41913    1.24307
  0   352     -0.39837    1.14325

  1   349     -0.40703    1.18535
  1   350     -0.39553    1.12932
  1   351     -0.38030    1.05386
  1   352     -0.36521    0.97844


Fermi level: -0.36952

No gap

Forces in eV/Ang:
  0 Pd    0.01034   -0.00673   -0.00172
  1 Pd    0.00814    0.02002    0.01462
  2 Pd    0.01136    0.02285    0.03900
  3 Pd   -0.02937   -0.02953    0.03954
  4 Pd    0.02736    0.01304    0.02881
  5 Pd   -0.00106   -0.00054    0.05149
  6 Au    0.00019   -0.03055    0.02249
  7 Pd    0.03196    0.00949    0.03074
  8 Pd   -0.03657    0.00786    0.02110
  9 Pd   -0.00052    0.03853    0.02055
 10 Pd   -0.00056    0.00029   -0.03040
 11 Pd   -0.02703    0.02715   -0.02551
 12 Pd    0.02904    0.00589    0.04644
 13 Au    0.01069   -0.00702    0.02164
 14 Pd   -0.01120    0.00736    0.01250
 15 Pd    0.01565   -0.00446    0.00746
 16 Pd    0.00080    0.00597   -0.02267
 17 Pd   -0.00151   -0.00772   -0.03824
 18 Pd   -0.01220    0.00798    0.01020
 19 Au   -0.01162    0.02876    0.04200
 20 Au    0.00330    0.00535   -0.01658
 21 Au   -0.00552    0.00199    0.00126
 22 Pd   -0.02803    0.01993   -0.01882
 23 Au   -0.00418    0.00181    0.01606
 24 Pd   -0.00889    0.00528   -0.02772
 25 Pd   -0.03213   -0.00768    0.02108
 26 Au   -0.02154   -0.01377    0.00894
 27 Pd    0.03038    0.01901    0.00061
 28 Pd   -0.00784   -0.03688   -0.00238
 29 Au    0.02212   -0.01165   -0.04222
 30 Pd   -0.00544   -0.02904    0.01037
 31 Au    0.03103   -0.01497    0.00472
 32 Pd   -0.00423    0.02267   -0.02360
 33 Pd   -0.03898   -0.00799   -0.01001
 34 Au   -0.00976    0.02216   -0.03814
 35 Pd   -0.03032   -0.00570   -0.04884
 36 Pd   -0.02189   -0.01072    0.01345
 37 Pd   -0.00049   -0.00985    0.04934
 38 Pd    0.02586   -0.01692    0.00034
 39 Pd    0.02665   -0.03292   -0.01889
 40 Pd    0.02924    0.01761   -0.07254
 41 Pd   -0.01501   -0.00466   -0.03946
 42 Pd   -0.00311    0.00296   -0.01366
 43 Pd   -0.00798   -0.00501   -0.05294
 44 Pd    0.02029   -0.00963   -0.00128
 45 Pd    0.03738   -0.00910   -0.00900
 46 Pd    0.00512   -0.00259    0.00188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.260664   -0.010097   10.115009    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074772    2.196350   10.081080    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601597    4.017631   10.837180    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810510    1.836273   10.831598    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224502    3.656616   11.553015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464247    1.483062   11.553944    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941680    3.305581   12.494663    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144293    1.112607   12.485511    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718955    2.908529   13.299752    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893582    0.732452   13.276570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384780    2.584610   14.081713    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584734    0.379811   14.077058    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071484    2.210033   14.959441    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292876   -0.004648   14.946092    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789653    1.830108   15.735853    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598533    4.030721   15.723258    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498214    1.468405   16.512027    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310187    3.672647   16.592383    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171459    1.078352   17.451844    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.930714    3.329625   17.534933    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.853664    0.739562   18.294135    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662651    2.983376   18.279472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589759    0.361591   18.893739    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365822    2.545950   18.985382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.956993    4.331277   10.032586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702073    6.585969   10.061434    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.188162    8.441503   10.704834    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.331980    6.233052   10.840519    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.891574    8.111239   11.524013    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.040372    5.854051   11.390179    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537383    7.724846   12.490992    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.779605    5.513739   12.469238    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279860    7.316019   13.250465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505202    5.120861   13.286742    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957001    6.958649   14.077742    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151807    4.758068   14.111558    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688786    6.578224   14.948934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875004    4.382479   14.975536    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398611    6.212842   15.720029    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191716    8.432049   15.741379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065519    5.823145   16.586993    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898159    8.048796   16.505533    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787894    5.521488   17.422127    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588961    7.666467   17.457112    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512667    5.140695   18.128981    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283617    7.290793   18.131280    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.994170    7.017207   18.860940    ( 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 18:49:39  -134.778531  -2.74
iter:   2 18:51:00  -134.879914  -3.43  -2.84
iter:   3 18:52:20  -134.838761c -3.67  -2.63
iter:   4 18:53:41  -134.723133c -4.21  -2.68
iter:   5 18:55:03  -134.719977c -4.81  -3.22
iter:   6 18:56:24  -134.718483c -4.86  -3.35
iter:   7 18:57:44  -134.718283c -5.09  -3.51
iter:   8 18:59:04  -134.718234c -5.44  -3.64
iter:   9 19:00:24  -134.718973c -5.52  -3.74
iter:  10 19:01:44  -134.718086c -5.84  -3.63
iter:  11 19:03:04  -134.717746c -5.92  -3.85
iter:  12 19:04:24  -134.717649c -6.19  -4.06c
iter:  13 19:05:43  -134.717628c -6.55  -4.18c
iter:  14 19:07:03  -134.717524c -6.56  -4.27c
iter:  15 19:08:23  -134.717518c -6.79  -4.39c
iter:  16 19:09:43  -134.717556c -7.05  -4.44c
iter:  17 19:11:02  -134.717511c -7.29  -4.26c
iter:  18 19:12:22  -134.717531c -7.46c -4.55c

Converged after 18 iterations.

Dipole moment: (-156.633576, 0.832992, -0.020181) |e|*Ang

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

Kinetic:       -237.114708
Potential:      +37.544924
External:        +0.000000
XC:             +69.445416
Entropy (-ST):   -2.521390
Local:           -3.332468
--------------------------
Free energy:   -135.978226
Extrapolated:  -134.717531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47384    1.46756
  0   350     -0.45478    1.38989
  0   351     -0.42313    1.24812
  0   352     -0.40190    1.14620

  1   349     -0.41032    1.18711
  1   350     -0.39745    1.12435
  1   351     -0.38279    1.05168
  1   352     -0.36721    0.97381


Fermi level: -0.37245

No gap

Forces in eV/Ang:
  0 Pd   -0.00261    0.00590    0.00672
  1 Pd    0.00005    0.00369    0.00056
  2 Pd    0.01099   -0.00583    0.02227
  3 Pd    0.00215   -0.01276    0.02725
  4 Pd    0.01148    0.00654    0.03037
  5 Pd    0.00469   -0.01060    0.05711
  6 Au    0.01309   -0.01178   -0.00908
  7 Pd   -0.00451   -0.00689   -0.00981
  8 Pd   -0.00254    0.00696    0.02381
  9 Pd    0.00674    0.00652    0.03167
 10 Pd   -0.01186   -0.00515   -0.00944
 11 Pd    0.00358    0.01315    0.00432
 12 Pd    0.00177   -0.00048    0.01275
 13 Au   -0.00641   -0.00340   -0.02132
 14 Pd    0.01172    0.00457   -0.00389
 15 Pd    0.01229    0.01226   -0.00300
 16 Pd   -0.00239   -0.01029    0.00046
 17 Pd   -0.00009    0.00546   -0.02674
 18 Pd   -0.00244    0.00345    0.00083
 19 Au   -0.02966    0.04045    0.01528
 20 Au   -0.00977   -0.02128   -0.02490
 21 Au    0.00872    0.01833   -0.00553
 22 Pd   -0.00885   -0.00275   -0.00364
 23 Au    0.00760    0.00316    0.00191
 24 Pd   -0.02063    0.00509   -0.01803
 25 Pd   -0.00904    0.00469    0.00657
 26 Au   -0.00999   -0.00070    0.01686
 27 Pd    0.01262   -0.00398   -0.00941
 28 Pd    0.00112   -0.01016    0.01889
 29 Au    0.01500   -0.01018   -0.00559
 30 Pd    0.01462    0.00027   -0.02465
 31 Au    0.01278   -0.02862   -0.00558
 32 Pd   -0.02407   -0.00476    0.01456
 33 Pd    0.00046    0.00592    0.01093
 34 Au    0.00370    0.01731   -0.02410
 35 Pd   -0.02942    0.00052   -0.01656
 36 Pd   -0.00351    0.00025   -0.00860
 37 Pd   -0.00155    0.00583   -0.00318
 38 Pd   -0.00131   -0.01407    0.00201
 39 Pd   -0.01269   -0.01384   -0.01460
 40 Pd    0.01010    0.01342   -0.03462
 41 Pd    0.00140   -0.00418    0.01826
 42 Pd    0.00461    0.00642    0.00100
 43 Pd   -0.00664   -0.00805   -0.03980
 44 Pd    0.01096    0.01247    0.00052
 45 Pd    0.01463   -0.00485   -0.01408
 46 Pd    0.00255   -0.01063    0.00302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.260677   -0.009532   10.115057    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075009    2.197295   10.081209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602682    4.017721   10.840256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809705    1.834366   10.835378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226915    3.657733   11.557183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464852    1.481868   11.561318    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943160    3.304283   12.494466    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145013    1.112027   12.485555    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717298    2.909786   13.302585    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894011    0.733821   13.280018    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383792    2.583820   14.080133    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584419    0.381454   14.076776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072389    2.210074   14.962147    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292582   -0.005199   14.944609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790422    1.830824   15.736606    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599972    4.031554   15.723464    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497844    1.467781   16.511645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310118    3.672714   16.588522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171038    1.078832   17.451778    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.927731    3.334141   17.537123    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.852946    0.737931   18.290565    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663619    2.984930   18.278410    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588132    0.362086   18.893248    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366178    2.546493   18.986058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.954722    4.331927   10.030109    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700179    6.586126   10.062205    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.186643    8.440982   10.707515    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.334301    6.233145   10.839547    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.891095    8.108730   11.526483    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.042942    5.852703   11.389787    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538690    7.724014   12.489342    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.780814    5.510321   12.469093    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277707    7.316252   13.251088    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504031    5.121531   13.287596    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957101    6.960525   14.073644    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148716    4.758246   14.108077    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687744    6.578139   14.948187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874649    4.382942   14.976330    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399064    6.211281   15.719688    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191264    8.429926   15.739422    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067502    5.824931   16.580978    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897618    8.048593   16.505849    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788359    5.521836   17.421622    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588073    7.665837   17.451356    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514103    5.141255   18.129572    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286127    7.290372   18.130154    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.994415    7.015890   18.862157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:14:18  -134.752345  -3.61
iter:   2 19:15:36  -134.810518  -3.75  -2.95
iter:   3 19:16:43  -134.788002c -4.04  -2.79
iter:   4 19:17:51  -134.720484c -4.59  -2.81
iter:   5 19:18:59  -134.719626c -5.58  -3.57
iter:   6 19:20:12  -134.719509c -5.75  -3.76
iter:   7 19:21:39  -134.719545c -6.06  -3.93
iter:   8 19:23:06  -134.719697c -6.27  -4.04c
iter:   9 19:24:33  -134.719765c -6.56  -4.14c
iter:  10 19:26:00  -134.719693c -6.58  -4.08c
iter:  11 19:27:28  -134.719657c -6.90  -4.25c
iter:  12 19:28:56  -134.719605c -7.10  -4.41c
iter:  13 19:30:24  -134.719580c -7.44c -4.52c

Converged after 13 iterations.

Dipole moment: (-156.776171, 0.767751, -0.020778) |e|*Ang

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

Kinetic:       -236.303966
Potential:      +36.846775
External:        +0.000000
XC:             +69.348253
Entropy (-ST):   -2.522488
Local:           -3.349398
--------------------------
Free energy:   -135.980824
Extrapolated:  -134.719580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47323    1.46689
  0   350     -0.45462    1.39103
  0   351     -0.42287    1.24892
  0   352     -0.40158    1.14675

  1   349     -0.41032    1.18921
  1   350     -0.39716    1.12504
  1   351     -0.38247    1.05222
  1   352     -0.36688    0.97434


Fermi level: -0.37202

No gap

Forces in eV/Ang:
  0 Pd   -0.01104    0.00834    0.00480
  1 Pd    0.00037   -0.00439    0.00176
  2 Pd    0.00260   -0.01580    0.00393
  3 Pd    0.01229    0.00009    0.00791
  4 Pd   -0.00027    0.00113    0.00613
  5 Pd   -0.00410   -0.00048    0.01513
  6 Au    0.00061   -0.00434   -0.00027
  7 Pd    0.00331    0.00408   -0.00702
  8 Pd    0.00005    0.00429    0.01001
  9 Pd   -0.00660    0.00183    0.01456
 10 Pd    0.00308   -0.00237    0.00882
 11 Pd    0.00570   -0.00911    0.01151
 12 Pd   -0.00149    0.00545    0.00738
 13 Au   -0.00407    0.00634   -0.00774
 14 Pd   -0.00431    0.00931    0.01679
 15 Pd    0.00439    0.00675    0.00962
 16 Pd    0.00712   -0.00288    0.01037
 17 Pd   -0.00306   -0.00066   -0.00454
 18 Pd   -0.00407   -0.00043    0.00376
 19 Au   -0.00898    0.01023    0.02083
 20 Au   -0.00545    0.00499   -0.01633
 21 Au   -0.00825    0.00430   -0.00380
 22 Pd   -0.00205    0.00086   -0.00823
 23 Au    0.00798   -0.00256   -0.00993
 24 Pd    0.00714   -0.01196   -0.00592
 25 Pd    0.00208    0.00149    0.00763
 26 Au    0.00217    0.00232    0.00761
 27 Pd   -0.00075   -0.00933   -0.01003
 28 Pd    0.00222   -0.00126   -0.00145
 29 Au    0.00300    0.00007   -0.00522
 30 Pd   -0.00388   -0.00894   -0.01753
 31 Au    0.00329   -0.00890   -0.00576
 32 Pd   -0.00507   -0.00915    0.00070
 33 Pd    0.00000    0.00902   -0.00376
 34 Au    0.00848   -0.00653   -0.01164
 35 Pd    0.01002   -0.00126   -0.00894
 36 Pd   -0.01119    0.00149   -0.01221
 37 Pd   -0.01229    0.00659   -0.00349
 38 Pd   -0.00178   -0.00225    0.01237
 39 Pd   -0.01121   -0.00227   -0.00635
 40 Pd    0.00375    0.01150   -0.02182
 41 Pd    0.00013   -0.00732    0.00396
 42 Pd    0.00628    0.00719    0.00416
 43 Pd    0.00706   -0.00150   -0.01383
 44 Pd    0.01308    0.01597    0.00001
 45 Pd   -0.00505   -0.00718   -0.01211
 46 Pd    0.00162   -0.00328   -0.00651

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.882    37.882   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    162.279   162.279   1.2% |
Hamiltonian:                                23.804     0.148   0.0% |
 Atomic:                                     2.940     1.578   0.0% |
  XC Correction:                             1.362     1.362   0.0% |
 Calculate atomic Hamiltonians:             13.641    13.641   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 6.978     6.978   0.1% |
LCAO initialization:                       129.212     0.513   0.0% |
 LCAO eigensolver:                           9.196     0.002   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.548     0.548   0.0% |
  Potential matrix:                          8.463     8.463   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             117.614   117.614   0.9% |
 Set positions (LCAO WFS):                   1.889     0.413   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.025     1.025   0.0% |
  ST tci:                                    0.362     0.362   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.726     0.726   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               12723.669   437.112   3.3% ||
 Davidson:                               10771.452  2107.555  16.0% |-----|
  Apply H:                                1044.591  1026.706   7.8% |--|
   HMM T:                                   17.885    17.885   0.1% |
  Subspace diag:                          1803.788     0.050   0.0% |
   calc_h_matrix:                         1315.128   303.187   2.3% ||
    Apply H:                              1011.941   992.827   7.6% |--|
     HMM T:                                 19.114    19.114   0.1% |
   diagonalize:                             34.305    34.305   0.3% |
   rotate_psi:                             454.307   454.307   3.5% ||
  calc. matrices:                         3934.609  1876.416  14.3% |-----|
   Apply H:                               2058.194  2022.669  15.4% |-----|
    HMM T:                                  35.525    35.525   0.3% |
  diagonalize:                             997.527   997.527   7.6% |--|
  rotate_psi:                              883.382   883.382   6.7% |--|
 Density:                                  942.824     0.010   0.0% |
  Atomic density matrices:                   2.472     2.472   0.0% |
  Mix:                                     382.486   382.486   2.9% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          557.688   557.680   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              532.131     2.849   0.0% |
  Atomic:                                   64.898    36.533   0.3% |
   XC Correction:                           28.365    28.365   0.2% |
  Calculate atomic Hamiltonians:           308.399   308.399   2.3% ||
  Communicate:                               0.685     0.685   0.0% |
  Poisson:                                   1.320     1.320   0.0% |
  XC 3D grid:                              153.980   153.980   1.2% |
 Orthonormalize:                            40.150     0.003   0.0% |
  calc_s_matrix:                             6.570     6.570   0.0% |
  inverse-cholesky:                          0.594     0.594   0.0% |
  projections:                              22.614    22.614   0.2% |
  rotate_psi_s:                             10.369    10.369   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      63.626    63.626   0.5% |
-------------------------------------------------------------------
Total:                                             13141.253 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 19:30:51 2023
