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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 07:51:44 2023
Arch:   x86_64
Pid:    49915
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.73 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 07:56:33  -178.987085
iter:   2 07:57:55  -168.188850  -1.28  -1.20
iter:   3 07:59:17  -173.903630  -1.51  -1.26
iter:   4 08:00:38  -169.545934  -1.25  -1.25
iter:   5 08:01:59  -154.955165  -0.63  -1.30
iter:   6 08:03:21  -147.540403  -1.55  -1.66
iter:   7 08:04:43  -140.945357  -1.85  -1.78
iter:   8 08:06:04  -139.244008  -2.18  -1.83
iter:   9 08:07:24  -138.993205  -2.23  -1.92
iter:  10 08:08:45  -139.224949c -2.47  -2.03
iter:  11 08:10:14  -138.294437  -2.94  -2.06
iter:  12 08:11:39  -138.193045  -3.06  -2.17
iter:  13 08:12:59  -138.097443c -3.06  -2.24
iter:  14 08:14:11  -137.891849c -3.07  -2.27
iter:  15 08:15:28  -137.859156c -3.26  -2.40
iter:  16 08:16:45  -137.948258c -3.66  -2.51
iter:  17 08:18:01  -137.862297c -3.91  -2.46
iter:  18 08:19:16  -137.821177c -3.77  -2.57
iter:  19 08:20:33  -137.812484c -3.84  -2.74
iter:  20 08:21:50  -137.818383c -4.20  -2.81
iter:  21 08:23:06  -137.811327c -4.54  -2.87
iter:  22 08:24:08  -137.817370c -4.52  -2.96
iter:  23 08:25:06  -137.808401c -4.41  -2.96
iter:  24 08:26:05  -137.801938c -4.99  -3.17
iter:  25 08:27:03  -137.800845c -5.23  -3.40
iter:  26 08:28:01  -137.802301c -5.27  -3.55
iter:  27 08:28:59  -137.799863c -5.61  -3.54
iter:  28 08:29:58  -137.799134c -5.87  -3.81
iter:  29 08:30:56  -137.799576c -6.31  -3.73
iter:  30 08:31:54  -137.799193c -6.52  -3.93
iter:  31 08:33:00  -137.799116c -6.53  -4.03c
iter:  32 08:34:21  -137.799247c -6.34  -4.11c
iter:  33 08:35:43  -137.799139c -7.05  -4.24c
iter:  34 08:37:05  -137.799090c -7.05  -4.25c
iter:  35 08:38:26  -137.799537c -7.15  -4.34c
iter:  36 08:39:48  -137.799267c -7.25  -4.26c
iter:  37 08:41:11  -137.799245c -7.85c -4.58c

Converged after 37 iterations.

Dipole moment: (-156.398312, 0.972256, 0.010747) |e|*Ang

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

Kinetic:       -230.962240
Potential:      +27.982305
External:        +0.000000
XC:             +69.946653
Entropy (-ST):   -2.648141
Local:           -3.441892
--------------------------
Free energy:   -139.123316
Extrapolated:  -137.799245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39773    1.50205
  0   358     -0.38042    1.43456
  0   359     -0.35807    1.33967
  0   360     -0.31787    1.15157

  1   357     -0.32189    1.17116
  1   358     -0.31500    1.13752
  1   359     -0.29376    1.03218
  1   360     -0.28278    0.97730


Fermi level: -0.28732

No gap

Forces in eV/Ang:
  0 Pd    0.08896    0.14006    0.40122
  1 Pd    0.08180   -0.06923    0.51015
  2 Pd   -0.04453   -0.24458   -0.15463
  3 Pd   -0.07422   -0.03177    0.03029
  4 Pd    0.10580   -0.25816   -0.46648
  5 Pd    0.08888   -0.02577   -0.32883
  6 Pd   -0.12472   -0.03972   -0.24675
  7 Pd   -0.04678    0.06133   -0.05294
  8 Au   -0.12033   -0.21659    0.00128
  9 Pd   -0.08303   -0.15412   -0.00390
 10 Pd    0.11441   -0.33766    0.15214
 11 Pd    0.10786   -0.09004   -0.02141
 12 Pd    0.10242   -0.08070   -0.20518
 13 Pd   -0.05516   -0.02309   -0.28479
 14 Pd   -0.12888    0.09313    0.05222
 15 Pd    0.03880   -0.05566    0.18171
 16 Pd    0.00647    0.08926    0.03774
 17 Pd   -0.09055   -0.10438    0.01544
 18 Au   -0.03523    0.10519    0.55064
 19 Pd    0.15912   -0.14618    0.18177
 20 Pd    0.14101    0.11095    0.02525
 21 Pd    0.09565   -0.12539   -0.08902
 22 Pd   -0.06036    0.16510   -0.32065
 23 Pd   -0.19553    0.03072   -0.31500
 24 Pd   -0.03776   -0.10826    0.39943
 25 Au   -0.19592    0.01917   -0.09573
 26 Pd    0.04969    0.12031    0.12987
 27 Au    0.40328   -0.01693   -0.55918
 28 Pd   -0.16720    0.09177   -0.17274
 29 Pd    0.12437    0.04796   -0.33263
 30 Pd   -0.15477    0.42131    0.14215
 31 Pd   -0.36096    0.12832   -0.01701
 32 Pd    0.16507    0.35281    0.15227
 33 Au   -0.11586    0.05635    0.19322
 34 Pd    0.05414    0.09545   -0.10632
 35 Au    0.24894   -0.05400    0.13407
 36 Pd    0.06178    0.08768   -0.23566
 37 Pd   -0.03746   -0.05428   -0.11153
 38 Pd   -0.15163    0.10382    0.02463
 39 Pd   -0.02361    0.09864   -0.34251
 40 Pd    0.05822   -0.10077   -0.08867
 41 Au    0.02204    0.17044    0.02383
 42 Au    0.16164   -0.24384    0.67085
 43 Pd    0.05369   -0.00437    0.23820
 44 Pd   -0.08136   -0.11186   -0.08101
 45 Au   -0.11790    0.12753    0.40971
 46 Au   -0.00012   -0.11922    0.10548
 47 Pd   -0.02900    0.09818   -0.13791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289782    0.014006   10.040122    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084252    2.191722   10.051015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583654    4.006391   10.803923    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785499    1.829027   10.822415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291465    3.638593   11.592125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494588    1.463186   11.605890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961193    3.293996   12.433485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173801    1.105455   12.452866    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678481    2.909868   13.277674    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887025    0.717469   13.277157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394734    2.531320   14.112147    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598892    0.357437   14.094792    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086314    2.190575   14.895802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275370   -0.002309   14.887840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780032    1.841517   15.740928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591987    4.025283   15.753877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486347    1.474689   16.558867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271831    3.653970   16.556637    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174956    1.109841   17.429543    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989577    3.283350   17.392656    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909429    0.743977   18.196391    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700079    2.918988   18.184964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582070    0.382951   18.981188    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363740    2.568158   18.981752    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867482    4.386464   10.039943    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.646852    6.597853    9.990427    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183448    8.440170   10.832374    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.423621    6.227801   10.763469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854538    8.070875   11.621499    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088509    5.867849   11.605511    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548561    7.737389   12.472375    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732755    5.509445   12.456459    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297393    7.364098   13.292774    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474114    5.135806   13.296868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979079    6.971921   14.086301    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.203373    4.758330   14.110340    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672622    6.604703   14.892754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867512    4.391862   14.905167    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368130    6.239876   15.738170    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176118    8.438003   15.701455    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081894    5.852976   16.546226    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873462    8.078743   16.557476    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.785016    5.472228   17.441565    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569407    7.694821   17.398300    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477564    5.118986   18.185766    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.269096    7.341570   18.234838    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178467    4.751809   19.023801    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970765    6.972194   18.999462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:43:13  -143.647270  -1.50
iter:   2 08:44:35  -160.084331  -1.45  -1.89
iter:   3 08:45:58  -141.025013  -1.87  -1.63
iter:   4 08:47:21  -138.454860  -2.52  -2.07
iter:   5 08:48:43  -138.281232  -3.08  -2.50
iter:   6 08:50:05  -138.196425c -3.50  -2.54
iter:   7 08:51:29  -138.172712c -3.56  -2.66
iter:   8 08:52:52  -138.115574c -3.97  -2.68
iter:   9 08:54:15  -138.122489c -3.84  -2.88
iter:  10 08:55:38  -138.104520c -4.39  -2.93
iter:  11 08:57:02  -138.103473c -4.93  -3.07
iter:  12 08:58:27  -138.099430c -4.76  -3.14
iter:  13 08:59:51  -138.106288c -4.85  -3.25
iter:  14 09:01:14  -138.099427c -4.88  -3.23
iter:  15 09:02:36  -138.099606c -5.45  -3.37
iter:  16 09:03:50  -138.099915c -5.46  -3.50
iter:  17 09:05:09  -138.098933c -5.62  -3.36
iter:  18 09:06:29  -138.098151c -5.63  -3.69
iter:  19 09:07:49  -138.098969c -5.74  -3.76
iter:  20 09:09:07  -138.098047c -6.24  -3.82
iter:  21 09:10:27  -138.098201c -6.38  -3.93
iter:  22 09:11:47  -138.097811c -6.45  -4.05c
iter:  23 09:13:06  -138.098350c -6.52  -4.02c
iter:  24 09:14:25  -138.098058c -6.86  -4.15c
iter:  25 09:15:46  -138.098219c -7.12  -4.27c
iter:  26 09:17:05  -138.097998c -7.15  -4.27c
iter:  27 09:18:19  -138.098189c -7.13  -4.30c
iter:  28 09:19:36  -138.098041c -7.34  -4.48c
iter:  29 09:20:57  -138.098257c -7.55c -4.53c

Converged after 29 iterations.

Dipole moment: (-155.623373, 1.316427, 0.012520) |e|*Ang

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

Kinetic:       -240.165737
Potential:      +35.909554
External:        +0.000000
XC:             +70.895988
Entropy (-ST):   -2.639925
Local:           -3.418099
--------------------------
Free energy:   -139.418220
Extrapolated:  -138.098257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40032    1.48377
  0   358     -0.38726    1.43222
  0   359     -0.36216    1.32488
  0   360     -0.32565    1.15336

  1   357     -0.33054    1.17713
  1   358     -0.31727    1.11219
  1   359     -0.29839    1.01826
  1   360     -0.29026    0.97761


Fermi level: -0.29474

No gap

Forces in eV/Ang:
  0 Pd    0.05512    0.02599    0.24018
  1 Pd    0.06280   -0.07613    0.19387
  2 Pd    0.03002   -0.01538    0.01090
  3 Pd    0.01329   -0.05620    0.01161
  4 Pd   -0.09058    0.01982   -0.16641
  5 Pd   -0.04261    0.06677   -0.19684
  6 Pd   -0.05990   -0.00811    0.01452
  7 Pd   -0.02418    0.05515    0.06101
  8 Au    0.02798   -0.05267   -0.01652
  9 Pd    0.04279    0.01654   -0.03011
 10 Pd    0.01552   -0.02891   -0.05068
 11 Pd   -0.05147    0.02923   -0.01516
 12 Pd    0.01887   -0.07229    0.00419
 13 Pd    0.02612    0.02667    0.10141
 14 Pd   -0.04376    0.03223   -0.03003
 15 Pd   -0.05471   -0.00570   -0.00726
 16 Pd    0.05467   -0.05873   -0.10389
 17 Pd    0.07664   -0.02153   -0.03363
 18 Au    0.06855   -0.02616    0.20271
 19 Pd    0.02708   -0.04650    0.08841
 20 Pd   -0.00669    0.01004   -0.01142
 21 Pd    0.02596   -0.08710   -0.00477
 22 Pd   -0.01555    0.09489   -0.14487
 23 Pd   -0.15575    0.05840   -0.10989
 24 Pd    0.00016   -0.08321    0.18415
 25 Au    0.00224    0.00492    0.09506
 26 Pd    0.03229    0.03192    0.05557
 27 Au    0.06289   -0.07367   -0.14227
 28 Pd   -0.06773    0.09535   -0.14533
 29 Pd   -0.06031    0.04278   -0.16237
 30 Pd   -0.00993    0.00022   -0.12944
 31 Pd   -0.04623    0.05267   -0.01024
 32 Pd   -0.01870   -0.06035   -0.09064
 33 Au    0.09615   -0.01893   -0.20537
 34 Pd    0.04901    0.04381   -0.03051
 35 Au   -0.08442    0.00844   -0.14665
 36 Pd   -0.10421   -0.01979    0.09564
 37 Pd    0.11065    0.02994    0.04817
 38 Pd    0.00849    0.09311    0.08625
 39 Pd   -0.07642    0.02956    0.08864
 40 Pd    0.04620    0.01350    0.06666
 41 Au    0.04844   -0.11786   -0.09425
 42 Au   -0.01007    0.00017    0.27742
 43 Pd    0.00091   -0.00319    0.09048
 44 Pd    0.07196   -0.00801    0.00033
 45 Au    0.00682    0.03448    0.15637
 46 Au   -0.00161   -0.03698   -0.02123
 47 Pd   -0.05844    0.06187   -0.12673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298544    0.020291   10.078601    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093807    2.180797   10.086162    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586386    3.999125   10.801878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785512    1.821385   10.824515    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282594    3.635377   11.561329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491274    1.470871   11.574354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951056    3.292122   12.429865    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169787    1.113615   12.459244    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679298    2.898608   13.275661    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890490    0.716131   13.273350    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399161    2.520339   14.109222    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594899    0.359073   14.092450    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090893    2.179873   14.891818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277388    0.000480   14.894121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771798    1.847543   15.738363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586078    4.023358   15.756966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493244    1.469390   16.546858    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279313    3.649020   16.552820    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182652    1.108916   17.466671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996415    3.274398   17.407568    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911695    0.747652   18.195534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705386    2.905476   18.182422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578824    0.398298   18.956253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340205    2.576048   18.961264    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866673    4.373808   10.071459    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642830    6.598881   10.000072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188528    8.446754   10.842089    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.440240    6.218328   10.733622    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842501    8.084670   11.599753    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083787    5.874188   11.578151    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543938    7.746659   12.459501    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.719124    5.518768   12.454820    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298704    7.364382   13.284916    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483451    5.134704   13.275733    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986323    6.979428   14.080198    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.198404    4.758188   14.095162    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661102    6.604182   14.899400    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880362    4.394370   14.908671    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365851    6.253658   15.749367    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166158    8.443820   15.704892    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088880    5.852434   16.552516    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879931    8.067920   16.546353    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787318    5.466899   17.490560    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570697    7.694331   17.414705    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484671    5.115542   18.184030    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.267353    7.348628   18.263147    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178266    4.744624   19.023492    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962908    6.981992   18.980778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:23:17  -140.313750  -1.96
iter:   2 09:24:39  -146.998460  -1.87  -2.10
iter:   3 09:26:04  -139.757406  -2.24  -1.85
iter:   4 09:27:31  -138.295818  -3.03  -2.21
iter:   5 09:28:55  -138.241115  -3.44  -2.77
iter:   6 09:30:20  -138.206307c -4.11  -2.79
iter:   7 09:31:43  -138.197949c -4.43  -3.00
iter:   8 09:33:09  -138.193671c -4.33  -3.09
iter:   9 09:34:32  -138.190995c -4.66  -3.24
iter:  10 09:35:57  -138.194238c -5.21  -3.39
iter:  11 09:37:22  -138.190334c -5.34  -3.37
iter:  12 09:38:48  -138.190093c -5.10  -3.46
iter:  13 09:40:12  -138.190304c -5.64  -3.69
iter:  14 09:41:36  -138.189909c -5.98  -3.79
iter:  15 09:43:01  -138.189775c -5.85  -3.82
iter:  16 09:44:25  -138.189848c -6.04  -4.01c
iter:  17 09:45:50  -138.189368c -6.42  -4.09c
iter:  18 09:47:14  -138.189807c -6.76  -4.04c
iter:  19 09:48:40  -138.189636c -6.79  -4.13c
iter:  20 09:50:02  -138.189410c -6.77  -4.27c
iter:  21 09:51:26  -138.189525c -7.11  -4.29c
iter:  22 09:52:50  -138.189553c -7.38  -4.51c
iter:  23 09:54:15  -138.189430c -7.53c -4.63c

Converged after 23 iterations.

Dipole moment: (-156.353038, 1.032148, 0.010773) |e|*Ang

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

Kinetic:       -240.457206
Potential:      +35.999939
External:        +0.000000
XC:             +71.013628
Entropy (-ST):   -2.626736
Local:           -3.432423
--------------------------
Free energy:   -139.502798
Extrapolated:  -138.189430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40371    1.46918
  0   358     -0.39396    1.43033
  0   359     -0.36737    1.31614
  0   360     -0.33327    1.15554

  1   357     -0.33780    1.17759
  1   358     -0.32135    1.09692
  1   359     -0.30353    1.00814
  1   360     -0.29594    0.97018


Fermi level: -0.30190

No gap

Forces in eV/Ang:
  0 Pd    0.05790   -0.03182    0.05236
  1 Pd    0.03565   -0.05616   -0.01329
  2 Pd   -0.00966    0.05008   -0.00036
  3 Pd    0.04933   -0.00387   -0.02168
  4 Pd   -0.06388    0.04561   -0.07471
  5 Pd   -0.06398    0.04496   -0.07853
  6 Pd   -0.00400    0.05014    0.18969
  7 Pd   -0.03282    0.01048    0.15634
  8 Au    0.04907    0.08334   -0.02575
  9 Pd    0.00780    0.01802    0.02897
 10 Pd   -0.02860    0.07967   -0.08569
 11 Pd    0.00211    0.01436   -0.06408
 12 Pd   -0.01303    0.04290    0.07662
 13 Pd   -0.00285   -0.03319    0.09389
 14 Pd    0.00894   -0.04366   -0.01017
 15 Pd    0.01283    0.05655   -0.06381
 16 Pd    0.05033   -0.05637   -0.12596
 17 Pd    0.09112    0.00842   -0.08885
 18 Au    0.00906   -0.00198    0.09543
 19 Pd   -0.00500    0.01869    0.02735
 20 Pd    0.00116   -0.03389   -0.02176
 21 Pd   -0.03407    0.00303   -0.01350
 22 Pd   -0.01087    0.00536   -0.05315
 23 Pd   -0.06720    0.04186   -0.01937
 24 Pd    0.03618   -0.05415    0.03227
 25 Au    0.04011   -0.01861    0.06683
 26 Pd   -0.01123   -0.03441   -0.00262
 27 Au   -0.03926   -0.02761   -0.09748
 28 Pd    0.01679    0.02883   -0.07925
 29 Pd   -0.04405    0.02085   -0.05182
 30 Pd   -0.01295   -0.08314    0.02567
 31 Pd    0.05531    0.01312    0.06035
 32 Pd   -0.05664   -0.08174   -0.05366
 33 Au   -0.01303    0.02098   -0.06025
 34 Pd   -0.06692   -0.02064   -0.03127
 35 Au   -0.01238    0.02760   -0.05305
 36 Pd    0.04917   -0.06812    0.04357
 37 Pd   -0.01389    0.04200    0.06410
 38 Pd    0.02450   -0.00968   -0.00699
 39 Pd   -0.00891   -0.03603    0.11209
 40 Pd   -0.00547   -0.02068   -0.02496
 41 Au   -0.00631   -0.04718   -0.06719
 42 Au    0.00040   -0.00932    0.13469
 43 Pd    0.00281   -0.01114    0.05575
 44 Pd    0.06316    0.03393    0.00082
 45 Au    0.00097   -0.02588    0.08843
 46 Au    0.00525   -0.01188   -0.02986
 47 Pd   -0.04046    0.05899   -0.02364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310681    0.019697   10.104100    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103073    2.168341   10.102589    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585541    4.000737   10.799386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791518    1.817753   10.822607    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271742    3.637678   11.534780    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482218    1.479565   11.548531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945483    3.297943   12.452067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163291    1.118673   12.482568    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685048    2.903693   13.271392    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891897    0.716441   13.275945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398061    2.523680   14.098003    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594946    0.360652   14.082512    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091867    2.181067   14.898714    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277110   -0.003362   14.906216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768651    1.844700   15.736612    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586157    4.029871   15.751260    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502754    1.460677   16.525543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293601    3.647253   16.539334    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186282    1.109472   17.499290    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999937    3.272150   17.418716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914227    0.745512   18.192496    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703638    2.899654   18.178659    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575489    0.406377   18.936402    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320297    2.585012   18.947744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870969    4.360577   10.091658    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.644768    6.596889   10.011722    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189349    8.445692   10.846653    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.445237    6.210918   10.703243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838651    8.094627   11.579073    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077372    5.879878   11.557481    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538776    7.743148   12.459992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717886    5.525349   12.462388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293167    7.357078   13.276354    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483727    5.137831   13.261940    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980272    6.980326   14.072508    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.197655    4.761357   14.083851    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664443    6.595544   14.905211    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882645    4.400479   14.917562    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366746    6.258420   15.752697    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161086    8.442018   15.717843    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091278    5.848268   16.550347    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881627    8.059389   16.533329    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.789985    5.461003   17.534199    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572142    7.692565   17.430940    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495059    5.117760   18.182625    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.265559    7.348995   18.290072    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178919    4.739082   19.020416    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954169    6.994754   18.969271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:56:06  -138.924999  -2.23
iter:   2 09:57:08  -145.770291  -2.19  -2.33
iter:   3 09:58:11  -138.642377  -2.61  -1.87
iter:   4 09:59:14  -138.259437  -3.27  -2.50
iter:   5 10:00:17  -138.254754  -3.87  -3.01
iter:   6 10:01:19  -138.245330c -4.47  -3.06
iter:   7 10:02:22  -138.243696c -4.58  -3.18
iter:   8 10:03:42  -138.241101c -4.77  -3.31
iter:   9 10:05:10  -138.240206c -5.19  -3.49
iter:  10 10:06:40  -138.240396c -5.28  -3.59
iter:  11 10:08:07  -138.239565c -5.55  -3.74
iter:  12 10:09:35  -138.239742c -5.82  -3.66
iter:  13 10:11:05  -138.239637c -6.17  -3.92
iter:  14 10:12:33  -138.239506c -6.14  -4.01c
iter:  15 10:14:01  -138.239763c -6.35  -4.12c
iter:  16 10:15:29  -138.239528c -6.72  -4.16c
iter:  17 10:16:57  -138.239578c -6.99  -4.22c
iter:  18 10:18:25  -138.239644c -7.00  -4.27c
iter:  19 10:19:54  -138.239446c -7.16  -4.33c
iter:  20 10:21:23  -138.239604c -7.28  -4.31c
iter:  21 10:22:50  -138.239657c -7.48c -4.48c

Converged after 21 iterations.

Dipole moment: (-156.481872, 1.246067, 0.012713) |e|*Ang

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

Kinetic:       -241.830632
Potential:      +37.079039
External:        +0.000000
XC:             +71.232281
Entropy (-ST):   -2.612877
Local:           -3.413906
--------------------------
Free energy:   -139.546096
Extrapolated:  -138.239657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41045    1.46401
  0   358     -0.39866    1.41649
  0   359     -0.37438    1.31135
  0   360     -0.34240    1.16073

  1   357     -0.34433    1.17014
  1   358     -0.32677    1.08379
  1   359     -0.31082    1.00423
  1   360     -0.30347    0.96750


Fermi level: -0.30997

No gap

Forces in eV/Ang:
  0 Pd    0.03227   -0.02929   -0.02389
  1 Pd    0.01936   -0.00860   -0.01423
  2 Pd   -0.02253    0.05809   -0.04631
  3 Pd   -0.00238    0.03037   -0.00780
  4 Pd    0.02539    0.00616   -0.01460
  5 Pd    0.00563   -0.02097   -0.00265
  6 Pd    0.02729    0.01386    0.07916
  7 Pd   -0.01813   -0.01286    0.07034
  8 Au   -0.01772    0.06273    0.00935
  9 Pd   -0.01872    0.01579    0.03198
 10 Pd   -0.02439    0.07520   -0.05938
 11 Pd    0.00948   -0.01387   -0.07236
 12 Pd   -0.02849    0.01840    0.11319
 13 Pd    0.00848   -0.02028    0.05320
 14 Pd    0.05298   -0.02056   -0.02957
 15 Pd    0.02622    0.02039   -0.00394
 16 Pd    0.01927    0.01425   -0.05460
 17 Pd    0.01036   -0.00744   -0.03638
 18 Au   -0.03115    0.00543    0.01476
 19 Pd   -0.01045    0.02633   -0.00673
 20 Pd   -0.00809   -0.02323   -0.01589
 21 Pd   -0.02174    0.03466   -0.04900
 22 Pd    0.00294   -0.03053   -0.01108
 23 Pd   -0.00470    0.01991   -0.01125
 24 Pd    0.01503   -0.02828   -0.01398
 25 Au    0.03158   -0.01823    0.01306
 26 Pd   -0.02374   -0.03319   -0.00658
 27 Au   -0.05817    0.00141   -0.05668
 28 Pd    0.04365   -0.03495   -0.00574
 29 Pd    0.01223   -0.01885    0.00249
 30 Pd    0.00378   -0.02921    0.06454
 31 Pd    0.01059    0.00793    0.04583
 32 Pd   -0.05688   -0.01197   -0.00938
 33 Au    0.00994    0.03638   -0.01066
 34 Pd   -0.04362   -0.00721   -0.03291
 35 Au   -0.03468    0.03568   -0.02655
 36 Pd    0.02694   -0.01861    0.05307
 37 Pd   -0.00902    0.02301    0.08083
 38 Pd    0.04599   -0.04242   -0.01769
 39 Pd   -0.01728   -0.04228    0.04430
 40 Pd   -0.01234   -0.00210   -0.01281
 41 Au    0.01835   -0.04362   -0.05308
 42 Au   -0.00126    0.02606    0.01013
 43 Pd   -0.00264   -0.01657    0.00685
 44 Pd    0.02801    0.01925   -0.02279
 45 Au   -0.02186   -0.03708    0.01418
 46 Au    0.01331   -0.00378   -0.02669
 47 Pd   -0.00513    0.02438    0.02430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318914    0.016743   10.112140    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109063    2.162994   10.109843    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582599    4.007461   10.792011    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792278    1.820018   10.821506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271960    3.638030   11.522228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480852    1.479502   11.537921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946407    3.300678   12.466355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158861    1.119203   12.497642    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683695    2.911267   13.271513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889956    0.718155   13.280282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395363    2.532384   14.087560    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595909    0.359140   14.070307    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089034    2.182182   14.914515    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278369   -0.006562   14.916195    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773806    1.842340   15.731998    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588996    4.033593   15.750343    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508268    1.460279   16.512214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298772    3.644998   16.531152    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183785    1.110404   17.514138    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000493    3.273744   17.422485    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914239    0.742648   18.189653    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701249    2.901063   18.170723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574641    0.406319   18.926791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311979    2.590685   18.940024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873699    4.352091   10.099001    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.648505    6.594190   10.017005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187093    8.442115   10.848281    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441449    6.208264   10.684150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841800    8.093996   11.570745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077319    5.879449   11.549186    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537293    7.740576   12.467363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.716486    5.529301   12.469891    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284830    7.354702   13.272559    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.486177    5.143363   13.255167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974219    6.980749   14.065427    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192617    4.766715   14.076129    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667325    6.591358   14.914034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883573    4.405083   14.930596    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372550    6.255736   15.752560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156297    8.436910   15.726287    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091167    5.846856   16.548851    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885390    8.050590   16.521995    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790997    5.462116   17.552536    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572364    7.689882   17.437908    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501792    5.120130   18.178850    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261756    7.345263   18.302189    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180829    4.736217   19.016336    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950554    7.002204   18.967381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:25:02  -138.396329  -2.64
iter:   2 10:26:32  -140.192466  -2.89  -2.67
iter:   3 10:28:02  -138.278448  -3.22  -2.13
iter:   4 10:29:31  -138.265442  -4.12  -3.07
iter:   5 10:31:00  -138.262212c -4.74  -3.19
iter:   6 10:32:29  -138.260509c -4.86  -3.32
iter:   7 10:33:58  -138.259960c -4.98  -3.41
iter:   8 10:35:27  -138.259636c -5.31  -3.60
iter:   9 10:36:56  -138.261569c -5.59  -3.72
iter:  10 10:38:25  -138.259086c -5.64  -3.64
iter:  11 10:39:53  -138.259434c -5.91  -3.87
iter:  12 10:41:21  -138.259170c -6.23  -4.03c
iter:  13 10:42:48  -138.259297c -6.50  -4.11c
iter:  14 10:44:05  -138.259070c -6.65  -4.18c
iter:  15 10:45:22  -138.259327c -6.76  -4.34c
iter:  16 10:46:44  -138.258944c -6.94  -4.30c
iter:  17 10:48:05  -138.259094c -7.30  -4.48c
iter:  18 10:49:28  -138.259033c -7.47c -4.62c

Converged after 18 iterations.

Dipole moment: (-156.160348, 1.374382, 0.014179) |e|*Ang

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

Kinetic:       -241.897429
Potential:      +37.068794
External:        +0.000000
XC:             +71.284533
Entropy (-ST):   -2.607168
Local:           -3.411347
--------------------------
Free energy:   -139.562616
Extrapolated:  -138.259033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41515    1.46656
  0   358     -0.40096    1.40928
  0   359     -0.37738    1.30662
  0   360     -0.34693    1.16311

  1   357     -0.34759    1.16633
  1   358     -0.32955    1.07750
  1   359     -0.31482    1.00404
  1   360     -0.30777    0.96879


Fermi level: -0.31401

No gap

Forces in eV/Ang:
  0 Pd    0.01217   -0.01248   -0.01660
  1 Pd    0.00423   -0.00158    0.01216
  2 Pd    0.00639    0.01046   -0.01202
  3 Pd    0.00747    0.00087    0.02683
  4 Pd    0.01866    0.00569   -0.01326
  5 Pd    0.00547    0.00189    0.00585
  6 Pd    0.00660   -0.00624    0.05459
  7 Pd    0.00555    0.00191    0.02759
  8 Au   -0.00196    0.03939   -0.01750
  9 Pd   -0.02638    0.00346    0.01239
 10 Pd   -0.02070    0.03814   -0.04615
 11 Pd    0.00591    0.00200   -0.04455
 12 Pd   -0.00979    0.01787    0.06437
 13 Pd   -0.00845   -0.00146    0.03055
 14 Pd    0.03145   -0.03173   -0.00726
 15 Pd    0.02244    0.01706   -0.00018
 16 Pd   -0.01349    0.00493   -0.02264
 17 Pd   -0.00785    0.00453   -0.01215
 18 Au   -0.01644   -0.01351    0.01301
 19 Pd    0.00537    0.00279    0.00281
 20 Pd   -0.00682   -0.01264   -0.03347
 21 Pd   -0.01393    0.01035   -0.04276
 22 Pd    0.00311   -0.02175   -0.02874
 23 Pd    0.00026    0.00425   -0.00419
 24 Pd   -0.00127   -0.00640   -0.00713
 25 Au    0.01139   -0.00541    0.00085
 26 Pd    0.00375   -0.02763    0.01966
 27 Au   -0.00496   -0.01475   -0.01588
 28 Pd    0.00974   -0.01468    0.00023
 29 Pd   -0.01006   -0.01846   -0.00235
 30 Pd    0.01357   -0.01166    0.03310
 31 Pd    0.00781   -0.00440    0.03122
 32 Pd   -0.02172    0.01942   -0.01669
 33 Au   -0.02060    0.01107   -0.02573
 34 Pd   -0.03615    0.00177   -0.02271
 35 Au    0.01766    0.00130   -0.00495
 36 Pd    0.03036   -0.01189    0.02221
 37 Pd   -0.02677    0.01144    0.05480
 38 Pd    0.02739   -0.03127   -0.00116
 39 Pd    0.00363   -0.02012    0.02853
 40 Pd   -0.01166    0.00597    0.00215
 41 Au   -0.00244    0.01282   -0.01096
 42 Au   -0.00410    0.02474   -0.00710
 43 Pd    0.00364   -0.00535    0.00922
 44 Pd    0.00257    0.00965   -0.01657
 45 Au   -0.01506   -0.00887   -0.00352
 46 Au    0.01725    0.00114   -0.01737
 47 Pd    0.00162    0.01343    0.01989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327707    0.013577   10.120231    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114993    2.157406   10.121560    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582407    4.012160   10.785390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794657    1.820156   10.825899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273483    3.639021   11.506928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479878    1.481534   11.527236    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946380    3.301368   12.485719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156433    1.121254   12.513714    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683266    2.921716   13.267685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884549    0.719483   13.284706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390557    2.542956   14.072211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597160    0.359007   14.054429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086399    2.185032   14.934790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277612   -0.008640   14.928789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781006    1.835640   15.727842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594030    4.039145   15.749642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510397    1.459543   16.497591    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302281    3.643895   16.522814    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180624    1.108434   17.531948    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002953    3.273833   17.427816    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913584    0.739047   18.181612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697857    2.901604   18.158003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574040    0.404840   18.911591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.303004    2.596219   18.931472    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875246    4.343698   10.107181    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.652221    6.591691   10.022106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187253    8.435803   10.854319    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441064    6.202382   10.664591    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843474    8.093521   11.561872    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074336    5.877128   11.539182    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537889    7.737923   12.476107    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715439    5.532298   12.480181    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276134    7.356493   13.265872    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484577    5.148539   13.243363    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964538    6.982221   14.056037    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192811    4.770037   14.068499    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673631    6.586054   14.923877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880671    4.410470   14.948714    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380377    6.250581   15.753802    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152887    8.431012   15.737476    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089976    5.846651   16.548823    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887758    8.046443   16.511544    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791395    5.465908   17.570947    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573472    7.687259   17.446823    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507573    5.122956   18.173458    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256561    7.342534   18.313925    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185047    4.733523   19.010717    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947199    7.011003   18.966806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:51:30  -138.377205  -2.49
iter:   2 10:52:55  -139.791319  -2.94  -2.70
iter:   3 10:54:18  -138.282779  -3.29  -2.18
iter:   4 10:55:41  -138.273554  -4.09  -3.06
iter:   5 10:57:06  -138.269951c -4.60  -3.15
iter:   6 10:58:29  -138.268523c -4.79  -3.28
iter:   7 10:59:51  -138.267938c -4.88  -3.38
iter:   8 11:01:00  -138.269030c -5.11  -3.57
iter:   9 11:02:12  -138.267684c -5.47  -3.66
iter:  10 11:03:22  -138.267961c -5.67  -3.64
iter:  11 11:04:32  -138.267472c -5.71  -3.86
iter:  12 11:05:43  -138.267244c -6.09  -4.03c
iter:  13 11:06:54  -138.267326c -6.41  -4.12c
iter:  14 11:08:05  -138.267223c -6.53  -4.18c
iter:  15 11:09:16  -138.266912c -6.53  -4.34c
iter:  16 11:10:27  -138.267257c -6.96  -4.23c
iter:  17 11:11:38  -138.267139c -7.23  -4.42c
iter:  18 11:12:48  -138.267113c -7.36  -4.55c
iter:  19 11:14:00  -138.267176c -7.53c -4.60c

Converged after 19 iterations.

Dipole moment: (-156.059034, 1.526638, 0.016940) |e|*Ang

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

Kinetic:       -241.759413
Potential:      +36.930394
External:        +0.000000
XC:             +71.269938
Entropy (-ST):   -2.599684
Local:           -3.408253
--------------------------
Free energy:   -139.567018
Extrapolated:  -138.267176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41977    1.47039
  0   358     -0.40230    1.39963
  0   359     -0.37969    1.30056
  0   360     -0.35154    1.16780

  1   357     -0.35051    1.16277
  1   358     -0.33200    1.07158
  1   359     -0.31843    1.00385
  1   360     -0.31147    0.96907


Fermi level: -0.31766

No gap

Forces in eV/Ang:
  0 Pd   -0.01227   -0.00048   -0.00500
  1 Pd    0.00107    0.00002    0.02458
  2 Pd    0.01305   -0.02873   -0.00769
  3 Pd   -0.00355   -0.01276    0.03324
  4 Pd    0.01967   -0.00792    0.01835
  5 Pd    0.02725   -0.00424    0.01927
  6 Pd    0.00668   -0.01765   -0.01267
  7 Pd    0.00675    0.00850   -0.02275
  8 Au   -0.01968   -0.00381    0.01924
  9 Pd   -0.00961    0.00793    0.01451
 10 Pd    0.00486   -0.00663    0.01065
 11 Pd   -0.00732    0.00507    0.00519
 12 Pd    0.00084   -0.01780    0.00300
 13 Pd   -0.00177    0.01909   -0.01463
 14 Pd   -0.00045    0.00701   -0.02960
 15 Pd   -0.00206   -0.01050   -0.01898
 16 Pd   -0.01452    0.01854    0.00802
 17 Pd   -0.02507   -0.00538    0.02225
 18 Au   -0.01867    0.00382   -0.01071
 19 Pd   -0.00002   -0.01599    0.00103
 20 Pd   -0.00564    0.00644   -0.01635
 21 Pd    0.00593   -0.00310   -0.02072
 22 Pd    0.00078   -0.00019   -0.00854
 23 Pd    0.01111   -0.00679   -0.00454
 24 Pd   -0.00857    0.01714    0.00904
 25 Au   -0.00943    0.00462   -0.00553
 26 Pd    0.01681    0.00128    0.00897
 27 Au    0.01818   -0.00600    0.00684
 28 Pd   -0.00127   -0.01663    0.01873
 29 Pd    0.00912   -0.02567    0.01587
 30 Pd    0.01119    0.02235   -0.01751
 31 Pd   -0.02003   -0.00710   -0.00503
 32 Pd    0.00425    0.01196    0.03372
 33 Au    0.01053    0.00007    0.01017
 34 Pd    0.00655    0.01183    0.01493
 35 Au   -0.00545   -0.00206    0.01279
 36 Pd   -0.00066    0.02104   -0.01194
 37 Pd    0.00688   -0.01735    0.00204
 38 Pd    0.00308   -0.00420   -0.03133
 39 Pd    0.00275    0.00776   -0.03633
 40 Pd   -0.00134    0.01725    0.01445
 41 Au   -0.00358    0.01036   -0.01264
 42 Au   -0.00938    0.02353   -0.03282
 43 Pd    0.00143    0.00354   -0.01831
 44 Pd   -0.02183   -0.01069    0.00236
 45 Au    0.00576    0.00167   -0.01096
 46 Au    0.00860    0.00403   -0.00025
 47 Pd    0.00590   -0.00579    0.01426

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.249    40.248   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    160.089   160.089   1.3% ||
Hamiltonian:                                24.400     0.114   0.0% |
 Atomic:                                     5.073     3.738   0.0% |
  XC Correction:                             1.335     1.335   0.0% |
 Calculate atomic Hamiltonians:             13.626    13.626   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 5.486     5.486   0.0% |
LCAO initialization:                       200.168     0.409   0.0% |
 LCAO eigensolver:                          10.929     0.005   0.0% |
  Calculate projections:                     0.097     0.097   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.167     1.167   0.0% |
  Potential matrix:                          9.508     9.508   0.1% |
  Sum over cells:                            0.092     0.092   0.0% |
 LCAO to grid:                             186.155   186.155   1.5% ||
 Set positions (LCAO WFS):                   2.675     1.128   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.163     1.163   0.0% |
  ST tci:                                    0.304     0.304   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.789     0.789   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               11676.293   313.678   2.6% ||
 Davidson:                                9927.170  1889.187  15.5% |-----|
  Apply H:                                1018.583   999.223   8.2% |--|
   HMM T:                                   19.360    19.360   0.2% |
  Subspace diag:                          1670.027     0.048   0.0% |
   calc_h_matrix:                         1252.550   268.038   2.2% ||
    Apply H:                               984.513   964.713   7.9% |--|
     HMM T:                                 19.800    19.800   0.2% |
   diagonalize:                             41.633    41.633   0.3% |
   rotate_psi:                             375.795   375.795   3.1% ||
  calc. matrices:                         3654.484  1683.975  13.9% |-----|
   Apply H:                               1970.510  1932.813  15.9% |-----|
    HMM T:                                  37.697    37.697   0.3% |
  diagonalize:                             989.837   989.837   8.1% |--|
  rotate_psi:                              705.053   705.053   5.8% |-|
 Density:                                  921.531     0.011   0.0% |
  Atomic density matrices:                   2.482     2.482   0.0% |
  Mix:                                     376.076   376.076   3.1% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          542.786   542.777   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              477.369     2.615   0.0% |
  Atomic:                                   59.993    28.755   0.2% |
   XC Correction:                           31.238    31.238   0.3% |
  Calculate atomic Hamiltonians:           292.512   292.512   2.4% ||
  Communicate:                               0.535     0.535   0.0% |
  Poisson:                                   1.510     1.510   0.0% |
  XC 3D grid:                              120.203   120.203   1.0% |
 Orthonormalize:                            36.544     0.003   0.0% |
  calc_s_matrix:                             6.102     6.102   0.1% |
  inverse-cholesky:                          0.835     0.835   0.0% |
  projections:                              20.449    20.449   0.2% |
  rotate_psi_s:                              9.154     9.154   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      55.892    55.892   0.5% |
-------------------------------------------------------------------
Total:                                             12157.929 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 11:14:22 2023
