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

User:   lacmarco@node420.cluster
Date:   Thu Mar 23 01:34:21 2023
Arch:   x86_64
Pid:    32858
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.18 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu    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 Au     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 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:39:10  -176.509363
iter:   2 01:40:44  -167.168009  -1.30  -1.21
iter:   3 01:42:14  -178.591337  -1.47  -1.26
iter:   4 01:44:09  -159.370745  -1.42  -1.22
iter:   5 01:45:48  -149.046891  -0.64  -1.32
iter:   6 01:47:22  -143.363647  -1.64  -1.69
iter:   7 01:49:04  -139.630124  -2.11  -1.80
iter:   8 01:50:53  -138.152436  -1.97  -1.85
iter:   9 01:52:34  -138.688046  -2.46  -1.95
iter:  10 01:54:22  -137.290016  -2.45  -1.96
iter:  11 01:56:00  -137.089669  -2.76  -2.12
iter:  12 01:57:39  -136.934293c -3.14  -2.26
iter:  13 01:59:18  -137.112127c -3.45  -2.33
iter:  14 02:01:21  -137.012861c -3.19  -2.32
iter:  15 02:03:16  -136.846753c -3.23  -2.39
iter:  16 02:05:07  -136.684468c -3.78  -2.45
iter:  17 02:07:00  -136.654422c -3.89  -2.66
iter:  18 02:08:43  -136.650224c -4.10  -2.85
iter:  19 02:10:25  -136.642747c -4.12  -2.87
iter:  20 02:12:01  -136.636433c -4.58  -2.99
iter:  21 02:13:44  -136.641243c -4.82  -3.03
iter:  22 02:15:29  -136.630483c -4.74  -3.09
iter:  23 02:17:30  -136.629964c -4.80  -3.23
iter:  24 02:19:18  -136.629360c -5.55  -3.52
iter:  25 02:21:02  -136.629803c -5.91  -3.59
iter:  26 02:22:40  -136.629001c -6.02  -3.65
iter:  27 02:24:23  -136.629120c -5.53  -3.73
iter:  28 02:26:00  -136.628749c -6.53  -3.87
iter:  29 02:28:02  -136.629072c -6.65  -3.96
iter:  30 02:29:38  -136.628673c -6.05  -3.93
iter:  31 02:31:12  -136.628527c -6.81  -4.34c
iter:  32 02:32:57  -136.628543c -7.02  -4.36c
iter:  33 02:34:53  -136.628473c -7.43c -4.52c

Converged after 33 iterations.

Dipole moment: (-156.638495, 0.746195, -0.048654) |e|*Ang

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

Kinetic:       -221.639944
Potential:      +25.420131
External:        +0.000000
XC:             +64.096577
Entropy (-ST):   -2.538174
Local:           -3.236151
--------------------------
Free energy:   -137.897560
Extrapolated:  -136.628473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36732    1.54698
  0   355     -0.35440    1.50009
  0   356     -0.33198    1.41144
  0   357     -0.31333    1.33113

  1   354     -0.30725    1.30379
  1   355     -0.27496    1.15107
  1   356     -0.27210    1.13709
  1   357     -0.24278    0.99135


Fermi level: -0.24451

No gap

Forces in eV/Ang:
  0 Pd    0.16268   -0.14474    0.39138
  1 Pd    0.07049   -0.14507    0.29894
  2 Au    0.26043    0.08074   -0.82744
  3 Pd   -0.19595   -0.20824   -0.20369
  4 Pd    0.02305    0.09069   -0.42373
  5 Au    0.09719   -0.37195   -0.93872
  6 Au   -0.37332   -0.32040   -0.12312
  7 Pd    0.14752   -0.11091   -0.29120
  8 Au   -0.15101   -0.25443    0.46686
  9 Pd   -0.03752   -0.27148    0.06595
 10 Au    0.22902    0.26730    0.29198
 11 Pd   -0.22017   -0.26108    0.10109
 12 Pd    0.27233    0.11825   -0.04535
 13 Au    0.01040   -0.31438   -0.20343
 14 Pd   -0.13266    0.10778    0.10534
 15 Pd   -0.09093    0.18825    0.25623
 16 Pd   -0.15272    0.10458    0.31279
 17 Pd   -0.01298    0.08650    0.05110
 18 Au    0.10965    0.00287    0.82698
 19 Pd    0.25058    0.00182    0.17862
 20 Pd    0.06088   -0.00073    0.00226
 21 Pd    0.05123    0.01915   -0.17185
 22 Pd   -0.04080    0.10169   -0.33834
 23 Pd   -0.20057    0.04429   -0.33145
 24 Pd    0.03622   -0.11787    0.02126
 25 Pd    0.13094    0.07965    0.26715
 26 Pd   -0.08130    0.10031    0.11055
 27 Pd   -0.05389    0.15188    0.04306
 28 Pd   -0.10004    0.17799   -0.28669
 29 Au   -0.36156    0.28785   -0.76587
 30 Pd    0.04009   -0.00484   -0.18425
 31 Au    0.05542    0.57227    0.02769
 32 Pd    0.04020   -0.04596    0.05627
 33 Pd    0.29771    0.31967    0.21618
 34 Pd   -0.08251    0.12269    0.20211
 35 Pd   -0.09310    0.13627    0.35929
 36 Pd    0.04245   -0.14034    0.00487
 37 Pd   -0.10365    0.05284    0.33707
 38 Pd   -0.02502   -0.10368    0.00984
 39 Pd    0.07692   -0.02450   -0.14464
 40 Pd    0.04975   -0.08168   -0.11143
 41 Au    0.03177   -0.03801    0.14339
 42 Pd    0.12195   -0.15942    0.25192
 43 Pd    0.04548   -0.22852    0.43298
 44 Pd   -0.14161    0.03049   -0.18108
 45 Pd   -0.01345   -0.00367   -0.07111
 46 Au    0.00355    0.06138    0.04471
 47 Pd   -0.05025    0.04352   -0.31091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297154   -0.014474   10.039138    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083121    2.184138   10.029894    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614150    4.038924   10.736643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773326    1.811380   10.799018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283191    3.673477   11.596400    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.495418    1.428568   11.544901    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936333    3.265927   12.445848    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193231    1.088231   12.429039    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675413    2.906084   13.324233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891575    0.705734   13.284141    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.406195    2.591816   14.126131    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566090    0.340333   14.107042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103305    2.210470   14.911785    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281926   -0.031438   14.895977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779655    1.842982   15.746240    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579013    4.049674   15.761329    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470428    1.476221   16.586372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279588    3.673059   16.560203    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189444    1.099610   17.457178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998724    3.298149   17.392341    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901415    0.732808   18.194092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695636    2.933442   18.176681    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584027    0.376610   18.979419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363236    2.569515   18.980108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874881    4.385503   10.002126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679538    6.603900   10.026715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170349    8.438171   10.830442    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377903    6.244682   10.823693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861254    8.079497   11.610104    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.039916    5.891839   11.562187    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568047    7.694774   12.439735    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774393    5.553839   12.460928    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284906    7.324220   13.283174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515471    5.162139   13.299164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965414    6.974645   14.117144    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169169    4.777358   14.132862    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670689    6.581901   14.916807    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860893    4.402574   14.950027    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380791    6.219127   15.736691    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186171    8.425690   15.721242    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081047    5.854885   16.543950    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874435    8.057898   16.569432    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781046    5.480670   17.399671    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568585    7.672405   17.417778    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471539    5.133221   18.175758    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279541    7.328449   18.186756    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178834    4.769869   19.017724    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968640    6.966728   18.982162    ( 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 02:37:34  -150.056155  -1.25
iter:   2 02:39:28  -204.592035  -1.00  -1.71
iter:   3 02:41:17  -144.899668  -1.64  -1.34
iter:   4 02:43:13  -138.776288  -2.02  -1.89
iter:   5 02:44:52  -137.637918  -2.58  -2.15
iter:   6 02:46:58  -137.732177  -2.95  -2.33
iter:   7 02:48:54  -137.132908  -3.00  -2.27
iter:   8 02:50:35  -137.090795  -3.75  -2.64
iter:   9 02:52:18  -137.073292c -3.64  -2.71
iter:  10 02:54:05  -137.054278c -3.94  -2.80
iter:  11 02:56:07  -137.053595c -4.52  -2.95
iter:  12 02:57:48  -137.062144c -4.65  -3.01
iter:  13 02:59:26  -137.048054c -4.61  -2.91
iter:  14 03:01:06  -137.045014c -4.62  -3.16
iter:  15 03:02:40  -137.045423c -4.96  -3.31
iter:  16 03:04:18  -137.044939c -5.36  -3.42
iter:  17 03:05:59  -137.044865c -5.19  -3.45
iter:  18 03:07:58  -137.044932c -5.45  -3.62
iter:  19 03:09:59  -137.044927c -5.47  -3.48
iter:  20 03:11:46  -137.043989c -6.08  -3.73
iter:  21 03:13:28  -137.043911c -6.27  -3.93
iter:  22 03:15:32  -137.043710c -6.21  -3.99
iter:  23 03:17:36  -137.043779c -6.60  -4.08c
iter:  24 03:19:24  -137.043433c -6.80  -4.13c
iter:  25 03:21:11  -137.043701c -7.12  -4.18c
iter:  26 03:23:15  -137.043575c -7.09  -4.21c
iter:  27 03:24:58  -137.043603c -7.13  -4.35c
iter:  28 03:26:36  -137.043615c -7.27  -4.47c
iter:  29 03:28:11  -137.043684c -7.50c -4.54c

Converged after 29 iterations.

Dipole moment: (-154.611779, 2.511006, -0.038931) |e|*Ang

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

Kinetic:       -232.509803
Potential:      +34.629429
External:        +0.000000
XC:             +65.302146
Entropy (-ST):   -2.544803
Local:           -3.193054
--------------------------
Free energy:   -138.316085
Extrapolated:  -137.043684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37341    1.53467
  0   355     -0.35554    1.46783
  0   356     -0.33760    1.39490
  0   357     -0.31924    1.31475

  1   354     -0.31339    1.28817
  1   355     -0.28519    1.15431
  1   356     -0.27930    1.12545
  1   357     -0.25159    0.98756


Fermi level: -0.25408

No gap

Forces in eV/Ang:
  0 Pd    0.19937   -0.15722    0.00989
  1 Pd    0.01460   -0.11037   -0.02076
  2 Au    0.03109   -0.11774   -0.16789
  3 Pd    0.02222    0.00779   -0.02339
  4 Pd   -0.13072    0.03623   -0.18962
  5 Au   -0.12815    0.15574   -0.30222
  6 Au    0.04972    0.28231    0.07668
  7 Pd   -0.13526   -0.03939    0.08303
  8 Au    0.10490    0.07271   -0.19790
  9 Pd   -0.00862   -0.11787    0.00980
 10 Au   -0.01981   -0.13093   -0.14093
 11 Pd    0.06260   -0.02341   -0.03465
 12 Pd    0.00972   -0.08017    0.15571
 13 Au   -0.02954    0.10732    0.14477
 14 Pd   -0.06102   -0.04575    0.13458
 15 Pd   -0.04119    0.06750    0.04123
 16 Pd    0.08773   -0.06965   -0.07429
 17 Pd    0.11897   -0.03317    0.14176
 18 Au    0.02960   -0.02697    0.27827
 19 Pd    0.05353    0.00125    0.20469
 20 Pd    0.02681    0.00691    0.01165
 21 Pd   -0.03009    0.03217    0.00201
 22 Pd   -0.02939    0.05944   -0.09193
 23 Pd   -0.14620    0.12443   -0.10625
 24 Pd    0.05984   -0.07591    0.14424
 25 Pd    0.06142    0.07193    0.06206
 26 Pd   -0.01192    0.05327   -0.01039
 27 Pd   -0.06457    0.05149   -0.01532
 28 Pd   -0.12588    0.10542   -0.19263
 29 Au    0.01501   -0.00574   -0.32360
 30 Pd    0.00846    0.09657    0.02917
 31 Au   -0.13771   -0.17348    0.03107
 32 Pd    0.09161   -0.05087    0.00945
 33 Pd   -0.00518   -0.05075   -0.07002
 34 Pd   -0.06207   -0.08493   -0.05098
 35 Pd    0.13280    0.12129   -0.04583
 36 Pd   -0.02282   -0.04694    0.13033
 37 Pd   -0.04079    0.08764   -0.00986
 38 Pd    0.00909    0.02897    0.11742
 39 Pd   -0.07489    0.05002    0.05387
 40 Pd    0.02540   -0.03809    0.04775
 41 Au    0.09473   -0.07770   -0.02091
 42 Pd    0.01374   -0.02182    0.22610
 43 Pd    0.04889   -0.05757    0.20622
 44 Pd   -0.01525    0.03302   -0.00333
 45 Pd    0.01471   -0.04312   -0.07149
 46 Au   -0.02213    0.03197   -0.00748
 47 Pd   -0.04574   -0.00206   -0.16293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323318   -0.035467   10.048809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086316    2.168452   10.034070    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.623364    4.027334   10.699528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771566    1.807715   10.791916    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268870    3.679566   11.565639    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483008    1.438106   11.490120    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933817    3.290946   12.451855    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181114    1.081341   12.432094    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684011    2.908772   13.311988    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889778    0.686436   13.286694    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.408951    2.582807   14.116526    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568380    0.331975   14.105320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.110356    2.203961   14.928454    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278803   -0.026134   14.907951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769836    1.840148   15.763803    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572356    4.061442   15.771602    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477042    1.470607   16.584780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292797    3.671186   16.577396    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195197    1.096614   17.506801    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010268    3.298331   17.419457    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905785    0.733576   18.195463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693343    2.937508   18.173155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579802    0.385573   18.961603    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342274    2.584595   18.960818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882458    4.374319   10.018948    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689365    6.613797   10.039589    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167222    8.446403   10.831679    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369403    6.253840   10.822897    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844793    8.095342   11.581995    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.033720    5.897476   11.508757    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569882    7.705621   12.439019    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759986    5.546666   12.465057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296174    7.317447   13.285475    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521386    5.163367   13.295946    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956573    6.967693   14.115776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182197    4.794090   14.135512    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669028    6.573512   14.931694    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854003    4.413667   14.956271    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381276    6.220147   15.750223    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179358    8.430827   15.724192    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085015    5.848781   16.546931    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885873    8.048255   16.570192    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785268    5.474713   17.430817    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575124    7.660884   17.450624    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466716    5.137631   18.171426    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280915    7.323478   18.177095    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.176402    4.774836   19.017852    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962355    6.967445   18.956892    ( 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 03:30:48  -141.546739  -1.82
iter:   2 03:32:51  -164.565340  -1.45  -1.93
iter:   3 03:34:41  -139.930824  -2.00  -1.57
iter:   4 03:36:17  -137.542868  -2.51  -2.13
iter:   5 03:38:00  -137.263403  -3.13  -2.49
iter:   6 03:39:41  -137.236552c -3.78  -2.67
iter:   7 03:41:22  -137.179177c -3.96  -2.75
iter:   8 03:43:02  -137.171989c -4.29  -2.98
iter:   9 03:44:40  -137.167520c -4.27  -3.08
iter:  10 03:46:44  -137.166723c -4.97  -3.24
iter:  11 03:48:49  -137.167711c -5.23  -3.31
iter:  12 03:50:35  -137.164579c -5.02  -3.35
iter:  13 03:52:08  -137.164588c -5.47  -3.48
iter:  14 03:53:43  -137.164381c -5.75  -3.71
iter:  15 03:55:35  -137.164084c -5.87  -3.64
iter:  16 03:57:35  -137.164150c -5.74  -3.82
iter:  17 03:59:31  -137.164055c -6.37  -4.07c
iter:  18 04:01:23  -137.164221c -6.42  -4.14c
iter:  19 04:03:11  -137.163856c -6.60  -4.15c
iter:  20 04:04:59  -137.164027c -6.99  -4.26c
iter:  21 04:06:55  -137.163918c -7.29  -4.36c
iter:  22 04:08:34  -137.163920c -7.26  -4.46c
iter:  23 04:10:25  -137.163929c -7.30  -4.56c
iter:  24 04:12:03  -137.164005c -7.50c -4.79c

Converged after 24 iterations.

Dipole moment: (-153.912716, 2.957423, -0.034062) |e|*Ang

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

Kinetic:       -235.645434
Potential:      +37.085960
External:        +0.000000
XC:             +65.902816
Entropy (-ST):   -2.539607
Local:           -3.237544
--------------------------
Free energy:   -138.433809
Extrapolated:  -137.164005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38128    1.53223
  0   355     -0.36092    1.45536
  0   356     -0.34436    1.38734
  0   357     -0.32634    1.30820

  1   354     -0.32194    1.28817
  1   355     -0.29108    1.14129
  1   356     -0.28443    1.10856
  1   357     -0.25902    0.98196


Fermi level: -0.26263

No gap

Forces in eV/Ang:
  0 Pd    0.10402   -0.05851   -0.07829
  1 Pd    0.00751   -0.03382    0.01787
  2 Au   -0.04697    0.01161   -0.09496
  3 Pd   -0.02518    0.06980    0.01788
  4 Pd   -0.01194   -0.00073   -0.06140
  5 Au   -0.02389    0.04317   -0.15304
  6 Au   -0.05045    0.02710    0.10365
  7 Pd   -0.05991    0.10421    0.12853
  8 Au    0.04220    0.00593   -0.08008
  9 Pd    0.01018    0.10511    0.00935
 10 Au   -0.00083    0.00713   -0.09900
 11 Pd    0.03002    0.03328   -0.09641
 12 Pd   -0.05687   -0.01305    0.08759
 13 Au    0.00088    0.02438    0.16959
 14 Pd    0.05348   -0.00876   -0.04791
 15 Pd    0.02588   -0.07491   -0.08765
 16 Pd    0.08765   -0.03386   -0.15495
 17 Pd    0.06998   -0.06885   -0.06048
 18 Au   -0.01294   -0.00435    0.13689
 19 Pd   -0.01453    0.00956    0.14052
 20 Pd    0.01886   -0.02136    0.03073
 21 Pd   -0.02005    0.00884    0.04541
 22 Pd   -0.02028    0.04270    0.00444
 23 Pd   -0.10706    0.10733    0.01419
 24 Pd    0.06801   -0.05224    0.04544
 25 Pd   -0.00068    0.00339    0.05699
 26 Pd    0.01349    0.01719   -0.02544
 27 Pd   -0.03441   -0.04198   -0.00439
 28 Pd   -0.00941   -0.03148   -0.06759
 29 Au    0.02702   -0.01507   -0.18358
 30 Pd   -0.10431    0.03231    0.12826
 31 Au    0.00282   -0.01170    0.00500
 32 Pd   -0.01520   -0.02690    0.00733
 33 Pd   -0.05597   -0.06934   -0.05494
 34 Pd    0.02382   -0.02495   -0.09233
 35 Pd   -0.00873   -0.04693   -0.09151
 36 Pd    0.01698    0.00931    0.03839
 37 Pd    0.04704   -0.04122    0.01748
 38 Pd    0.01078    0.01921   -0.00150
 39 Pd   -0.03120    0.00202    0.08209
 40 Pd    0.01757   -0.00842    0.02698
 41 Au    0.04166   -0.04118   -0.12544
 42 Pd   -0.02951    0.01073    0.14592
 43 Pd    0.01998    0.03150    0.10025
 44 Pd    0.03074    0.00836    0.07796
 45 Pd    0.02854   -0.02427   -0.00157
 46 Au   -0.02352    0.01869    0.04586
 47 Pd   -0.03571    0.00131   -0.02244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350944   -0.054157   10.045524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089464    2.155539   10.041508    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.623072    4.025066   10.661757    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765139    1.814163   10.789450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261451    3.682925   11.539578    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475417    1.444443   11.435447    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921559    3.301893   12.468107    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168939    1.092465   12.448985    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692121    2.908093   13.300160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890121    0.690882   13.289794    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412359    2.582900   14.101220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571392    0.330627   14.091663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107855    2.200605   14.947597    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277747   -0.023676   14.935410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772156    1.838827   15.765213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572410    4.057396   15.765797    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490913    1.464458   16.564883    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308288    3.661315   16.576261    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196841    1.094773   17.555832    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015548    3.299813   17.452943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910966    0.730785   18.200515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690018    2.940674   18.176498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574684    0.396541   18.951349    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315965    2.606880   18.951441    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895847    4.360877   10.032728    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694697    6.619215   10.055976    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167040    8.453351   10.829650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.360328    6.253117   10.822379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835572    8.099182   11.557562    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.031310    5.900621   11.452010    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555914    7.714750   12.455425    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.755011    5.547963   12.467780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299050    7.310260   13.288078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518811    5.157140   13.288890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955513    6.962472   14.103911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185350    4.795621   14.127068    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671249    6.569930   14.943479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856902    4.412823   14.964907    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382780    6.222277   15.755706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172811    8.432991   15.735824    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089727    5.844181   16.550920    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896986    8.037890   16.553787    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784001    5.472145   17.467517    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581204    7.658308   17.483284    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467707    5.140987   18.179064    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285488    7.317859   18.172128    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172017    4.780245   19.025031    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954045    6.968386   18.939937    ( 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 04:14:26  -138.955757  -2.00
iter:   2 04:16:25  -143.171486  -1.98  -2.12
iter:   3 04:18:15  -139.055634  -2.34  -1.93
iter:   4 04:19:53  -137.320165  -3.11  -2.19
iter:   5 04:21:28  -137.261010  -3.61  -2.82
iter:   6 04:23:32  -137.247825c -4.12  -2.92
iter:   7 04:25:19  -137.240990c -4.46  -3.06
iter:   8 04:26:39  -137.240597c -4.45  -3.17
iter:   9 04:27:58  -137.236933c -4.89  -3.25
iter:  10 04:29:18  -137.237452c -5.33  -3.36
iter:  11 04:30:37  -137.236419c -5.25  -3.40
iter:  12 04:31:57  -137.235463c -5.23  -3.58
iter:  13 04:33:34  -137.235200c -5.72  -3.65
iter:  14 04:34:58  -137.235341c -6.07  -3.80
iter:  15 04:36:18  -137.234956c -6.22  -3.93
iter:  16 04:37:39  -137.234933c -5.95  -3.75
iter:  17 04:38:59  -137.234900c -6.27  -4.17c
iter:  18 04:40:20  -137.234928c -6.90  -4.28c
iter:  19 04:41:41  -137.234998c -7.04  -4.35c
iter:  20 04:43:01  -137.235053c -7.03  -4.44c
iter:  21 04:44:22  -137.234905c -7.19  -4.56c
iter:  22 04:45:43  -137.235089c -7.47c -4.47c

Converged after 22 iterations.

Dipole moment: (-153.176094, 3.720492, -0.031831) |e|*Ang

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

Kinetic:       -239.550260
Potential:      +40.185857
External:        +0.000000
XC:             +66.627996
Entropy (-ST):   -2.527566
Local:           -3.234899
--------------------------
Free energy:   -138.498872
Extrapolated:  -137.235089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39093    1.52587
  0   355     -0.37208    1.45435
  0   356     -0.35531    1.38537
  0   357     -0.33674    1.30362

  1   354     -0.33270    1.28517
  1   355     -0.29853    1.12185
  1   356     -0.29069    1.08305
  1   357     -0.26741    0.96682


Fermi level: -0.27404

No gap

Forces in eV/Ang:
  0 Pd    0.00126    0.01414   -0.01194
  1 Pd   -0.01236    0.03081    0.04022
  2 Au   -0.02380    0.03363   -0.02242
  3 Pd   -0.02167    0.04506    0.04244
  4 Pd    0.02265   -0.01276   -0.02217
  5 Au    0.05924   -0.04974   -0.06810
  6 Au   -0.01880   -0.02504    0.03880
  7 Pd   -0.03053    0.00527    0.05022
  8 Au   -0.00583    0.00571   -0.07522
  9 Pd   -0.01919    0.08908    0.00992
 10 Au   -0.01486    0.02293   -0.07619
 11 Pd    0.01036    0.05199   -0.10124
 12 Pd   -0.03121    0.00634    0.08612
 13 Au    0.03034   -0.01741    0.07412
 14 Pd    0.05940   -0.00622   -0.04021
 15 Pd    0.05610   -0.06080   -0.01493
 16 Pd    0.01122    0.01266   -0.04208
 17 Pd    0.00630   -0.01137   -0.06003
 18 Au   -0.03204    0.03108    0.07316
 19 Pd   -0.02708   -0.01169    0.06063
 20 Pd    0.02574   -0.02046   -0.00229
 21 Pd   -0.00652   -0.01173   -0.00480
 22 Pd   -0.01074    0.01776   -0.01637
 23 Pd   -0.04282    0.04500    0.03444
 24 Pd    0.00927   -0.02667   -0.01385
 25 Pd   -0.02663    0.00321    0.01082
 26 Pd    0.00759   -0.00608    0.04062
 27 Pd   -0.00754   -0.04681    0.03542
 28 Pd    0.02003   -0.03022   -0.00257
 29 Au    0.02557   -0.03034   -0.05109
 30 Pd   -0.01232    0.05036    0.07270
 31 Au    0.01710   -0.01624    0.01210
 32 Pd   -0.04920    0.03694   -0.02643
 33 Pd   -0.05800   -0.02380   -0.04263
 34 Pd    0.00061    0.01203   -0.07861
 35 Pd   -0.04468   -0.03781   -0.05452
 36 Pd    0.03596   -0.01170    0.02304
 37 Pd    0.05055   -0.05545    0.05339
 38 Pd    0.00245   -0.05552   -0.03155
 39 Pd    0.04158   -0.01262    0.03475
 40 Pd    0.00317   -0.02389   -0.04735
 41 Au    0.00260    0.02486   -0.05649
 42 Pd    0.01095    0.01306    0.03053
 43 Pd   -0.02267    0.04178    0.04122
 44 Pd    0.02439   -0.00203    0.01663
 45 Pd    0.01078   -0.00411    0.04876
 46 Au   -0.03001   -0.01252    0.04222
 47 Pd    0.00163    0.03222    0.05151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364022   -0.061550   10.045463    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089243    2.153194   10.050593    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621791    4.027074   10.639764    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759667    1.821381   10.793245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259862    3.683332   11.522549    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479622    1.440331   11.398537    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.914587    3.305887   12.479106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158971    1.094556   12.460977    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694980    2.908968   13.284162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886985    0.700660   13.292674    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411962    2.584752   14.084488    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573874    0.335769   14.073092    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104481    2.199454   14.968585    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281262   -0.024891   14.955630    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779207    1.837127   15.763515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579103    4.050171   15.764585    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497351    1.463668   16.553628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315994    3.656802   16.570855    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193941    1.098206   17.590780    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015718    3.298534   17.476438    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917070    0.727229   18.201791    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687788    2.940662   18.175705    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570844    0.404006   18.942112    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298199    2.622477   18.949552    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902328    4.350980   10.037845    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694428    6.623270   10.064881    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167339    8.456131   10.835454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.355011    6.248209   10.827305    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832519    8.099318   11.544555    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.032636    5.898576   11.417554    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550902    7.726741   12.469929    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753278    5.545203   12.471155    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295023    7.312300   13.285457    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511305    5.152722   13.280444    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953372    6.961579   14.089322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182244    4.794173   14.117937    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676789    6.565349   14.953032    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863463    4.406893   14.976711    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383600    6.214805   15.755369    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175852    8.432753   15.744358    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092314    5.838110   16.545525    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.902696    8.036748   16.541605    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786312    5.471923   17.488397    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580908    7.661023   17.505265    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470330    5.142529   18.182341    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288525    7.314749   18.175837    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165989    4.780949   19.033156    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950733    6.973542   18.937337    ( 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 04:47:39  -137.988757  -2.33
iter:   2 04:48:59  -140.518381  -2.34  -2.31
iter:   3 04:50:18  -138.031761  -2.66  -2.07
iter:   4 04:51:37  -137.330123  -3.40  -2.34
iter:   5 04:53:02  -137.273608  -4.10  -2.86
iter:   6 04:54:22  -137.267350c -4.53  -3.12
iter:   7 04:55:41  -137.264181c -4.74  -3.23
iter:   8 04:57:00  -137.261764c -4.80  -3.37
iter:   9 04:58:19  -137.261959c -5.32  -3.51
iter:  10 04:59:37  -137.262130c -5.36  -3.58
iter:  11 05:01:01  -137.262334c -5.39  -3.48
iter:  12 05:02:44  -137.261396c -5.95  -3.76
iter:  13 05:04:03  -137.261133c -6.12  -3.96
iter:  14 05:05:23  -137.261121c -6.42  -4.11c
iter:  15 05:06:51  -137.261016c -6.38  -4.20c
iter:  16 05:08:11  -137.261068c -6.82  -4.28c
iter:  17 05:09:30  -137.260863c -6.98  -4.38c
iter:  18 05:10:57  -137.261044c -7.25  -4.28c
iter:  19 05:12:38  -137.260969c -7.39  -4.48c
iter:  20 05:14:20  -137.260981c -7.35  -4.60c
iter:  21 05:15:40  -137.260968c -7.78c -4.74c

Converged after 21 iterations.

Dipole moment: (-152.911236, 4.328939, -0.030914) |e|*Ang

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

Kinetic:       -242.031615
Potential:      +42.194986
External:        +0.000000
XC:             +67.073113
Entropy (-ST):   -2.519023
Local:           -3.237941
--------------------------
Free energy:   -138.520480
Extrapolated:  -137.260968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39633    1.51907
  0   355     -0.37974    1.45590
  0   356     -0.36274    1.38604
  0   357     -0.34407    1.30387

  1   354     -0.33899    1.28062
  1   355     -0.30353    1.11061
  1   356     -0.29536    1.07013
  1   357     -0.27170    0.95198


Fermi level: -0.28132

No gap

Forces in eV/Ang:
  0 Pd   -0.01978    0.01270   -0.00456
  1 Pd   -0.02009    0.03776    0.03217
  2 Au    0.00811    0.00790    0.01327
  3 Pd    0.00622   -0.00660    0.02821
  4 Pd    0.02322   -0.01840    0.00250
  5 Au    0.02766   -0.02306   -0.02141
  6 Au   -0.01984   -0.03681    0.02470
  7 Pd    0.02413   -0.00637    0.01045
  8 Au   -0.01051    0.00662   -0.02482
  9 Pd   -0.02899    0.04314    0.02434
 10 Au   -0.01386    0.00029   -0.02422
 11 Pd    0.00045    0.03042   -0.03807
 12 Pd   -0.00792    0.00310    0.03525
 13 Au    0.02596   -0.01414    0.03306
 14 Pd    0.03547    0.00573   -0.04462
 15 Pd    0.03788   -0.04234   -0.01718
 16 Pd   -0.00332    0.02781   -0.00162
 17 Pd   -0.02624    0.00394   -0.01843
 18 Au   -0.02088    0.01594    0.02635
 19 Pd   -0.02192   -0.01113    0.01036
 20 Pd   -0.00708   -0.00604   -0.02015
 21 Pd   -0.01107   -0.00703   -0.02077
 22 Pd    0.00162    0.00336   -0.00390
 23 Pd    0.00435   -0.00427    0.03342
 24 Pd   -0.02628    0.00275   -0.04056
 25 Pd   -0.02421    0.00632    0.00419
 26 Pd    0.00217   -0.01054    0.04781
 27 Pd    0.00231   -0.01137    0.02856
 28 Pd    0.02200   -0.02164    0.03130
 29 Au    0.01455   -0.02376    0.02921
 30 Pd    0.00923   -0.02082    0.00716
 31 Au    0.01567    0.01709    0.00875
 32 Pd   -0.02625    0.02023   -0.00265
 33 Pd   -0.03254    0.01172   -0.01757
 34 Pd   -0.00232    0.01656   -0.04099
 35 Pd   -0.02989   -0.00466   -0.04137
 36 Pd    0.01111   -0.00285   -0.00710
 37 Pd    0.02989   -0.03416    0.02566
 38 Pd    0.01168   -0.02733   -0.03320
 39 Pd    0.03138   -0.02446   -0.00291
 40 Pd    0.00738   -0.00093   -0.02236
 41 Au   -0.00939    0.00518   -0.03205
 42 Pd    0.00529    0.02336   -0.03516
 43 Pd   -0.01304    0.02610   -0.00731
 44 Pd    0.00937    0.01494   -0.01372
 45 Pd   -0.00358    0.00872    0.02642
 46 Au   -0.00997   -0.00828    0.00646
 47 Pd    0.01857    0.01911    0.03038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364606   -0.061919   10.044574    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086800    2.156909   10.055528    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622557    4.027622   10.637747    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759883    1.821836   10.797243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261724    3.681276   11.519595    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482755    1.438124   11.389421    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.911591    3.303733   12.484343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159632    1.094104   12.464771    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694838    2.910467   13.277412    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882985    0.706974   13.296098    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.409962    2.584155   14.078094    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574802    0.340282   14.065464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102844    2.199131   14.976834    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284757   -0.025959   14.963701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784354    1.837266   15.758404    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584532    4.044115   15.762220    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498571    1.466464   16.551003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314625    3.656303   16.568519    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191064    1.100464   17.600131    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013180    3.297018   17.482225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917173    0.726004   18.199608    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685884    2.939987   18.173239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570342    0.405793   18.940062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295407    2.624949   18.953018    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900422    4.349516   10.034441    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691688    6.624967   10.066917    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167651    8.455491   10.841948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354171    6.246278   10.831362    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834135    8.097112   11.545583    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.034945    5.895154   11.414724    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551177    7.726402   12.473285    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754164    5.545612   12.472859    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291721    7.314742   13.284819    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505984    5.152967   13.276517    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952539    6.962895   14.081727    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178939    4.793928   14.110970    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678780    6.564212   14.954258    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867943    4.402278   14.981248    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385236    6.210701   15.751897    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179589    8.430011   15.745700    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093724    5.836993   16.542439    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.902915    8.036722   16.535568    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787223    5.474756   17.488321    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579559    7.664462   17.508460    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471890    5.144766   18.181332    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288640    7.315112   18.179214    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163777    4.780212   19.035067    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952268    6.976554   18.939921    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:17:37  -137.332322  -3.17
iter:   2 05:18:55  -138.431873  -3.20  -2.81
iter:   3 05:20:14  -137.271447  -3.55  -2.24
iter:   4 05:21:32  -137.270408  -4.53  -3.40
iter:   5 05:22:51  -137.268704c -5.22  -3.42
iter:   6 05:24:10  -137.268102c -5.36  -3.58
iter:   7 05:25:29  -137.267699c -5.46  -3.69
iter:   8 05:26:48  -137.268866c -5.77  -3.86
iter:   9 05:28:07  -137.267600c -6.11  -3.78
iter:  10 05:29:26  -137.267767c -6.22  -3.86
iter:  11 05:30:45  -137.267940c -6.36  -4.16c
iter:  12 05:32:04  -137.267872c -6.65  -4.15c
iter:  13 05:33:23  -137.267810c -7.08  -4.30c
iter:  14 05:34:42  -137.267848c -7.05  -4.35c
iter:  15 05:36:02  -137.267527c -6.80  -4.41c
iter:  16 05:37:21  -137.267718c -7.40c -4.32c

Converged after 16 iterations.

Dipole moment: (-152.971946, 4.484947, -0.032682) |e|*Ang

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

Kinetic:       -242.656366
Potential:      +42.727873
External:        +0.000000
XC:             +67.154244
Entropy (-ST):   -2.516736
Local:           -3.235101
--------------------------
Free energy:   -138.526086
Extrapolated:  -137.267718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39706    1.51675
  0   355     -0.38145    1.45729
  0   356     -0.36492    1.38950
  0   357     -0.34584    1.30568

  1   354     -0.34006    1.27930
  1   355     -0.30463    1.10930
  1   356     -0.29697    1.07133
  1   357     -0.27191    0.94620


Fermi level: -0.28268

No gap

Forces in eV/Ang:
  0 Pd    0.00102   -0.00178   -0.00315
  1 Pd   -0.00612    0.01216    0.01365
  2 Au   -0.00110    0.00674    0.00535
  3 Pd   -0.00412   -0.01210    0.00853
  4 Pd    0.00001   -0.00631    0.00309
  5 Au    0.01123   -0.01313   -0.00707
  6 Au    0.00672   -0.00755    0.00966
  7 Pd    0.00335   -0.01780    0.00757
  8 Au   -0.00588    0.00618   -0.01067
  9 Pd   -0.00776    0.00722    0.02485
 10 Au    0.00664   -0.00808   -0.00823
 11 Pd    0.01004    0.00703   -0.01268
 12 Pd   -0.00762    0.00543    0.02731
 13 Au    0.00332   -0.00230    0.00649
 14 Pd    0.00926    0.00261   -0.02173
 15 Pd    0.01326   -0.00390   -0.01225
 16 Pd   -0.00358    0.01043    0.01188
 17 Pd   -0.01404    0.00980   -0.00551
 18 Au   -0.00608    0.00070    0.01567
 19 Pd   -0.00832   -0.00051    0.00029
 20 Pd   -0.00778   -0.00143   -0.01859
 21 Pd   -0.00596    0.00702   -0.01309
 22 Pd   -0.00109    0.00170   -0.00331
 23 Pd   -0.00429   -0.00427    0.02845
 24 Pd   -0.01187   -0.00439   -0.01689
 25 Pd   -0.00961   -0.00183   -0.00549
 26 Pd    0.00033   -0.00530    0.02691
 27 Pd    0.00748    0.00195    0.00658
 28 Pd    0.00284    0.00114    0.02577
 29 Au   -0.00167   -0.00672    0.03628
 30 Pd    0.01516   -0.00025    0.00232
 31 Au   -0.00734   -0.00547   -0.00429
 32 Pd   -0.00467    0.00101    0.01019
 33 Pd   -0.00231    0.00133   -0.00060
 34 Pd   -0.00537    0.00339   -0.01139
 35 Pd   -0.01042    0.00308   -0.00888
 36 Pd    0.00412   -0.00013   -0.00483
 37 Pd    0.00295   -0.00567    0.00938
 38 Pd    0.00963   -0.00996   -0.01145
 39 Pd    0.01072   -0.01435   -0.00021
 40 Pd    0.00248   -0.00512   -0.00785
 41 Au   -0.00160    0.00605   -0.01000
 42 Pd    0.00747    0.00616   -0.03441
 43 Pd   -0.00281    0.00937   -0.00742
 44 Pd   -0.00640    0.01246   -0.01547
 45 Pd   -0.00375    0.00660    0.00837
 46 Au    0.00280    0.00462   -0.00588
 47 Pd    0.01452    0.00806    0.00624

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.001    42.000   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    153.141   153.141   1.0% |
Hamiltonian:                                24.997     0.143   0.0% |
 Atomic:                                     4.966     3.240   0.0% |
  XC Correction:                             1.725     1.725   0.0% |
 Calculate atomic Hamiltonians:             13.057    13.057   0.1% |
 Communicate:                                0.129     0.129   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 6.625     6.625   0.0% |
LCAO initialization:                       132.883     0.437   0.0% |
 LCAO eigensolver:                           7.882     0.001   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.065     0.065   0.0% |
  Distribute overlap matrix:                 0.423     0.423   0.0% |
  Orbital Layouts:                           0.474     0.474   0.0% |
  Potential matrix:                          6.813     6.813   0.0% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             122.609   122.609   0.8% |
 Set positions (LCAO WFS):                   1.954     0.467   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.985     0.985   0.0% |
  ST tci:                                    0.396     0.396   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.630     0.630   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               14189.085  1050.116   7.2% |--|
 Davidson:                               11595.294  2452.893  16.8% |------|
  Apply H:                                 981.018   965.937   6.6% |--|
   HMM T:                                   15.081    15.081   0.1% |
  Subspace diag:                          1929.619     0.041   0.0% |
   calc_h_matrix:                         1334.583   349.427   2.4% ||
    Apply H:                               985.155   969.182   6.6% |--|
     HMM T:                                 15.973    15.973   0.1% |
   diagonalize:                             35.447    35.447   0.2% |
   rotate_psi:                             559.548   559.548   3.8% |-|
  calc. matrices:                         4180.689  2251.645  15.4% |-----|
   Apply H:                               1929.044  1899.348  13.0% |----|
    HMM T:                                  29.696    29.696   0.2% |
  diagonalize:                             945.486   945.486   6.5% |--|
  rotate_psi:                             1105.589  1105.589   7.6% |--|
 Density:                                  924.732     0.008   0.0% |
  Atomic density matrices:                   6.441     6.441   0.0% |
  Mix:                                     330.589   330.589   2.3% ||
  Multipole moments:                         0.186     0.186   0.0% |
  Pseudo density:                          587.508   587.501   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              573.614     2.842   0.0% |
  Atomic:                                  124.541    83.747   0.6% |
   XC Correction:                           40.794    40.794   0.3% |
  Calculate atomic Hamiltonians:           297.021   297.021   2.0% ||
  Communicate:                               2.089     2.089   0.0% |
  Poisson:                                   1.686     1.686   0.0% |
  XC 3D grid:                              145.435   145.435   1.0% |
 Orthonormalize:                            45.328     0.003   0.0% |
  calc_s_matrix:                             7.455     7.455   0.1% |
  inverse-cholesky:                          0.693     0.693   0.0% |
  projections:                              24.810    24.810   0.2% |
  rotate_psi_s:                             12.368    12.368   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.660    59.660   0.4% |
-------------------------------------------------------------------
Total:                                             14602.442 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 05:37:43 2023
