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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 07:32:51 2023
Arch:   x86_64
Pid:    75868
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: -10001714.413917

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: 222.84 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          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 Au     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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 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 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 07:36:12  -177.822979
iter:   2 07:37:21  -170.500799  -1.30  -1.21
iter:   3 07:38:31  -181.859084  -1.48  -1.25
iter:   4 07:39:40  -160.765094  -1.50  -1.21
iter:   5 07:40:44  -149.358612  -0.61  -1.32
iter:   6 07:41:45  -144.294992  -1.55  -1.68
iter:   7 07:42:41  -141.004564  -2.18  -1.82
iter:   8 07:43:35  -140.465769  -1.95  -1.84
iter:   9 07:44:30  -139.376484  -2.56  -1.89
iter:  10 07:45:24  -138.069432  -2.33  -1.94
iter:  11 07:46:18  -137.966309  -2.52  -2.06
iter:  12 07:47:12  -137.740867c -3.00  -2.19
iter:  13 07:48:07  -137.859064c -3.36  -2.27
iter:  14 07:49:01  -137.658817c -3.17  -2.28
iter:  15 07:50:09  -137.703824c -3.27  -2.41
iter:  16 07:51:20  -137.418695c -3.45  -2.38
iter:  17 07:52:30  -137.386520c -3.76  -2.72
iter:  18 07:53:41  -137.374662c -3.85  -2.85
iter:  19 07:54:52  -137.393205c -4.04  -3.03
iter:  20 07:56:01  -137.372486c -4.52  -2.96
iter:  21 07:57:12  -137.374220c -4.97  -3.13
iter:  22 07:58:23  -137.369291c -4.98  -3.22
iter:  23 07:59:33  -137.368579c -5.08  -3.28
iter:  24 08:00:44  -137.368762c -5.27  -3.45
iter:  25 08:01:54  -137.368977c -5.78  -3.59
iter:  26 08:03:05  -137.368669c -6.05  -3.66
iter:  27 08:04:16  -137.368790c -5.62  -3.59
iter:  28 08:05:25  -137.368165c -6.45  -3.78
iter:  29 08:06:32  -137.368518c -6.16  -3.82
iter:  30 08:07:32  -137.368406c -6.15  -3.88
iter:  31 08:08:33  -137.368301c -6.51  -4.12c
iter:  32 08:09:35  -137.368197c -6.77  -4.28c
iter:  33 08:10:36  -137.368663c -6.91  -4.24c
iter:  34 08:11:38  -137.368221c -6.69  -4.15c
iter:  35 08:12:39  -137.368171c -7.43c -4.43c

Converged after 35 iterations.

Dipole moment: (-156.776233, 0.721922, 0.000511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -224.121330
Potential:      +19.827179
External:        +0.000000
XC:             +71.969070
Entropy (-ST):   -2.698209
Local:           -3.693986
--------------------------
Free energy:   -138.717276
Extrapolated:  -137.368171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.36030    1.52231
  0   360     -0.33769    1.43535
  0   361     -0.32653    1.38905
  0   362     -0.31092    1.32088

  1   359     -0.28889    1.21887
  1   360     -0.27666    1.15994
  1   361     -0.26344    1.09494
  1   362     -0.24604    1.00824


Fermi level: -0.24439

No gap

Forces in eV/Ang:
  0 Pd    0.16741   -0.13751    0.38760
  1 Pd   -0.01211   -0.03222    0.41343
  2 Pd    0.00694    0.26275    0.07128
  3 Au   -0.09815   -0.04132   -0.43977
  4 Pd    0.06729    0.14831   -0.23078
  5 Au    0.15224   -0.00359   -0.60278
  6 Pd   -0.23890    0.10158   -0.12992
  7 Pd    0.10490    0.06757   -0.16151
  8 Pd    0.11108    0.05594    0.21689
  9 Pd   -0.04795   -0.12979    0.17811
 10 Pd   -0.04436    0.16859    0.01214
 11 Pd   -0.15532   -0.01575    0.06632
 12 Pd    0.17460   -0.02503   -0.36859
 13 Au   -0.06438   -0.13092   -0.28272
 14 Pd   -0.02324   -0.01156   -0.06074
 15 Pd    0.07982   -0.03202   -0.14282
 16 Pd   -0.20376    0.04249    0.12922
 17 Au   -0.18798    0.00171    0.08630
 18 Au    0.19650   -0.16201    0.90421
 19 Pd    0.21452   -0.27512    0.50096
 20 Pd    0.06847    0.04316    0.02529
 21 Pd    0.07613   -0.11824   -0.04875
 22 Pd   -0.05157    0.16876   -0.30515
 23 Pd   -0.23066    0.05896   -0.21222
 24 Pd    0.02815    0.06203    0.45493
 25 Pd    0.06328   -0.08994    0.46378
 26 Pd   -0.12388   -0.08431    0.14402
 27 Pd   -0.02829    0.02675    0.17050
 28 Pd   -0.06987   -0.25099   -0.21315
 29 Pd   -0.03683    0.04349   -0.25720
 30 Pd   -0.04605   -0.15727   -0.19835
 31 Pd   -0.00975    0.13781   -0.19945
 32 Pd    0.14125   -0.12586   -0.09592
 33 Pd    0.04776   -0.00961    0.00830
 34 Pd   -0.07024    0.16520   -0.32567
 35 Pd   -0.18035    0.03417   -0.29989
 36 Pd    0.20332   -0.00010   -0.36750
 37 Au    0.07819   -0.25483   -0.44932
 38 Pd   -0.17692    0.02077   -0.10695
 39 Pd    0.02199    0.11421   -0.19973
 40 Au   -0.31264    0.09256    0.20614
 41 Au    0.10454    0.36854    0.08392
 42 Au    0.43183   -0.19517    0.99500
 43 Pd    0.14984   -0.11924    0.43098
 44 Pd    0.02889    0.02093    0.01646
 45 Pd   -0.02069   -0.04250    0.04586
 46 Pd   -0.11454    0.09145   -0.14461
 47 Pd   -0.16186    0.14024   -0.06912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297627   -0.013751   10.038760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074861    2.195423   10.041343    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588801    4.057124   10.826515    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783105    1.828072   10.775409    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287615    3.679240   11.615695    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500924    1.465405   11.578495    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949775    3.308125   12.445168    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188969    1.106080   12.442009    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701621    2.937120   13.299235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890532    0.719903   13.295358    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378857    2.581945   14.098148    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572575    0.364866   14.103565    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093532    2.196142   14.879461    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274448   -0.013092   14.888048    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790596    1.831049   15.729632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596089    4.027647   15.721424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.465324    1.470013   16.568015    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.262088    3.664579   16.563723    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198129    1.083122   17.464901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995117    3.270456   17.424576    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902175    0.737198   18.196395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698127    2.919703   18.188991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582950    0.383317   18.982738    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360227    2.570982   18.992030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874074    4.403493   10.045493    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672772    6.586941   10.046378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166091    8.419708   10.833789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380464    6.232169   10.836437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864271    8.036599   11.617458    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072389    5.867402   11.613054    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559433    7.679531   12.438325    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767876    5.510393   12.438215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295011    7.316230   13.267954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490476    5.129211   13.278377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966641    6.978896   14.064366    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160444    4.767148   14.066944    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686776    6.595925   14.879570    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879077    4.371807   14.871387    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365601    6.231571   15.725011    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180678    8.439560   15.715733    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.044808    5.872310   16.575707    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881712    8.098552   16.563485    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.812034    5.477096   17.473980    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579022    7.683334   17.417577    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488589    5.132265   18.195512    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278817    7.324567   18.198452    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167025    4.772876   18.998792    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957479    6.976400   19.006340    ( 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 08:14:17  -154.284850  -1.32
iter:   2 08:15:19  -231.784606  -0.80  -1.65
iter:   3 08:16:21  -147.739383  -1.49  -1.27
iter:   4 08:17:23  -139.755244  -1.97  -1.86
iter:   5 08:18:26  -138.371602  -2.52  -2.17
iter:   6 08:19:29  -138.225332  -3.24  -2.34
iter:   7 08:20:31  -137.894907  -2.82  -2.38
iter:   8 08:21:34  -137.812133  -3.89  -2.56
iter:   9 08:22:36  -137.776797c -3.67  -2.69
iter:  10 08:23:39  -137.759276c -3.81  -2.80
iter:  11 08:24:34  -137.751581c -4.35  -2.96
iter:  12 08:25:28  -137.751174c -4.72  -3.06
iter:  13 08:26:22  -137.778476c -4.70  -3.09
iter:  14 08:27:17  -137.748389c -4.42  -2.94
iter:  15 08:28:11  -137.748388c -4.88  -3.30
iter:  16 08:29:05  -137.748258c -5.45  -3.43
iter:  17 08:30:12  -137.746887c -5.36  -3.47
iter:  18 08:31:25  -137.746290c -5.54  -3.62
iter:  19 08:32:38  -137.751547c -5.18  -3.73
iter:  20 08:33:50  -137.745913c -5.80  -3.43
iter:  21 08:35:00  -137.746017c -6.40  -3.89
iter:  22 08:36:06  -137.746096c -6.50  -4.01c
iter:  23 08:37:11  -137.746083c -6.55  -4.07c
iter:  24 08:38:24  -137.746039c -6.78  -4.13c
iter:  25 08:39:51  -137.746238c -7.00  -4.22c
iter:  26 08:41:17  -137.745801c -6.90  -4.19c
iter:  27 08:42:24  -137.746096c -7.00  -4.07c
iter:  28 08:43:35  -137.746160c -7.19  -4.41c
iter:  29 08:44:54  -137.746165c -7.38  -4.47c
iter:  30 08:46:13  -137.746131c -7.67c -4.59c

Converged after 30 iterations.

Dipole moment: (-155.972650, 1.742841, -0.004064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -232.817896
Potential:      +27.383688
External:        +0.000000
XC:             +72.669162
Entropy (-ST):   -2.692696
Local:           -3.634738
--------------------------
Free energy:   -139.092479
Extrapolated:  -137.746131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.36720    1.52578
  0   360     -0.33800    1.41222
  0   361     -0.33215    1.38765
  0   362     -0.31327    1.30463

  1   359     -0.29753    1.23167
  1   360     -0.28362    1.16485
  1   361     -0.26679    1.08205
  1   362     -0.24787    0.98765


Fermi level: -0.25034

No gap

Forces in eV/Ang:
  0 Pd    0.14637   -0.13745    0.15458
  1 Pd   -0.03101   -0.01670    0.17595
  2 Pd    0.01589    0.02517    0.09179
  3 Au    0.06555   -0.06928   -0.08251
  4 Pd   -0.04993    0.08456   -0.18042
  5 Au   -0.08429    0.06204   -0.26246
  6 Pd   -0.02119    0.01582   -0.09602
  7 Pd   -0.04710    0.02794    0.04173
  8 Pd    0.08982   -0.12837   -0.19222
  9 Pd    0.06589    0.05374   -0.12388
 10 Pd    0.01688   -0.06139   -0.09808
 11 Pd    0.01181    0.04882   -0.17079
 12 Pd   -0.10819   -0.01516    0.05353
 13 Au   -0.00671    0.15104    0.07019
 14 Pd   -0.06068    0.06715   -0.01706
 15 Pd   -0.08513    0.07826   -0.00698
 16 Pd    0.17747   -0.02369   -0.07820
 17 Au    0.16151   -0.18414   -0.08877
 18 Au   -0.00142   -0.03822    0.31823
 19 Pd    0.05789   -0.00178    0.15112
 20 Pd    0.03366   -0.01189    0.04955
 21 Pd    0.03323   -0.06455   -0.01105
 22 Pd   -0.01180    0.09372   -0.06346
 23 Pd   -0.15807    0.05751   -0.05840
 24 Pd    0.00306    0.04461    0.23911
 25 Pd    0.04468   -0.02865    0.15682
 26 Pd    0.01395   -0.05201    0.07995
 27 Pd    0.04081   -0.02921    0.07152
 28 Pd   -0.07172    0.03697   -0.17395
 29 Pd   -0.04189    0.03042   -0.22558
 30 Pd   -0.03894    0.05270   -0.02012
 31 Pd   -0.05072    0.00758    0.02759
 32 Pd    0.01561   -0.04906   -0.03555
 33 Pd    0.00959   -0.02313   -0.04286
 34 Pd    0.02540   -0.07440    0.01313
 35 Pd   -0.01747    0.03989   -0.02677
 36 Pd   -0.13449   -0.08145    0.03622
 37 Au   -0.08481    0.22616    0.19112
 38 Pd   -0.07515    0.04285   -0.05793
 39 Pd   -0.08766    0.05696   -0.02104
 40 Au    0.27665   -0.07046   -0.17318
 41 Au    0.08070   -0.30388   -0.08127
 42 Au   -0.07308    0.00644    0.29758
 43 Pd    0.07127   -0.00658    0.16920
 44 Pd    0.09085    0.01374    0.05534
 45 Pd   -0.03492    0.00437    0.04892
 46 Pd   -0.08049    0.01774   -0.02588
 47 Pd   -0.08590    0.12053   -0.05933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319142   -0.033425   10.067146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070930    2.192616   10.072908    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590835    4.067111   10.839101    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788087    1.818908   10.754000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283619    3.693055   11.588520    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.495217    1.472520   11.531786    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940891    3.312693   12.430514    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186313    1.111143   12.442520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715047    2.923701   13.282719    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896903    0.722662   13.285744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379627    2.579339   14.087073    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569774    0.370118   14.085493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085647    2.193708   14.875778    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271937    0.000948   14.888610    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782918    1.838544   15.726016    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588338    4.035884   15.716775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480479    1.468401   16.562397    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.275812    3.643219   16.555723    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203245    1.074324   17.526194    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007612    3.262855   17.455606    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907928    0.736975   18.202835    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704035    2.909022   18.186396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580193    0.398747   18.967161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335653    2.579252   18.979538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875186    4.410346   10.085514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679667    6.581194   10.077071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164383    8.411396   10.846953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384447    6.229492   10.849333    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854056    8.034151   11.591509    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066530    5.872107   11.579919    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553668    7.681431   12.430656    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761719    5.514977   12.436062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300622    7.307145   13.261243    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492874    5.126264   13.273618    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967707    6.974687   14.057141    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153567    4.772703   14.055773    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676606    6.586454   14.873904    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871319    4.391249   14.881529    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352111    6.237110   15.715403    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171079    8.449251   15.707920    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.068567    5.866606   16.561115    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893902    8.073131   16.556293    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.815143    5.472600   17.535312    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591333    7.679365   17.448828    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499927    5.134424   18.202388    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274202    7.323934   18.205371    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154590    4.777396   18.991897    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943145    6.994180   18.997586    ( 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 08:48:06  -145.703209  -1.80
iter:   2 08:49:24  -196.320745  -1.11  -1.81
iter:   3 08:50:37  -143.880040  -1.75  -1.39
iter:   4 08:51:46  -138.740482  -2.25  -2.00
iter:   5 08:53:01  -138.069982  -2.91  -2.39
iter:   6 08:54:15  -138.078418  -3.71  -2.62
iter:   7 08:55:29  -137.905030c -3.40  -2.62
iter:   8 08:56:43  -137.898929c -4.39  -2.91
iter:   9 08:57:56  -137.896190c -4.30  -2.94
iter:  10 08:59:10  -137.884664c -4.30  -3.05
iter:  11 09:00:25  -137.882236c -4.69  -3.21
iter:  12 09:01:38  -137.880442c -5.19  -3.32
iter:  13 09:02:52  -137.892385c -5.12  -3.44
iter:  14 09:04:07  -137.880644c -5.10  -3.22
iter:  15 09:05:21  -137.880283c -5.47  -3.47
iter:  16 09:06:35  -137.880133c -5.84  -3.62
iter:  17 09:07:50  -137.879934c -6.12  -3.75
iter:  18 09:09:03  -137.879572c -5.90  -3.76
iter:  19 09:10:10  -137.880677c -5.77  -4.01c
iter:  20 09:11:17  -137.879450c -6.53  -3.84
iter:  21 09:12:20  -137.879617c -6.89  -4.14c
iter:  22 09:13:21  -137.879658c -6.87  -4.27c
iter:  23 09:14:24  -137.879582c -6.92  -4.32c
iter:  24 09:15:26  -137.879590c -7.28  -4.43c
iter:  25 09:16:30  -137.879605c -7.56c -4.54c

Converged after 25 iterations.

Dipole moment: (-156.545363, 1.431761, -0.008256) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -233.776712
Potential:      +27.984221
External:        +0.000000
XC:             +72.922460
Entropy (-ST):   -2.680242
Local:           -3.669454
--------------------------
Free energy:   -139.219727
Extrapolated:  -137.879605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37434    1.52284
  0   360     -0.34643    1.41422
  0   361     -0.33579    1.36920
  0   362     -0.31723    1.28643

  1   359     -0.30864    1.24656
  1   360     -0.29038    1.15908
  1   361     -0.27208    1.06885
  1   362     -0.25202    0.96865


Fermi level: -0.25829

No gap

Forces in eV/Ang:
  0 Pd    0.09785   -0.08983    0.00571
  1 Pd   -0.00889   -0.03716   -0.00277
  2 Pd   -0.00173   -0.04120    0.01215
  3 Au    0.02259   -0.02663   -0.05769
  4 Pd   -0.05229    0.01399   -0.08627
  5 Au   -0.00602    0.01279   -0.14824
  6 Pd    0.05298    0.01704    0.15301
  7 Pd   -0.09460    0.00615    0.12602
  8 Pd   -0.07012   -0.00714   -0.09451
  9 Pd    0.02447    0.06778   -0.09245
 10 Pd   -0.00790   -0.02911   -0.13847
 11 Pd    0.03892   -0.00353   -0.11239
 12 Pd   -0.01743    0.04819    0.09087
 13 Au   -0.03177    0.01043    0.10530
 14 Pd    0.00941   -0.00495   -0.01874
 15 Pd   -0.04612    0.02587    0.04081
 16 Pd    0.06354   -0.07854   -0.14222
 17 Au    0.13177   -0.00704   -0.08290
 18 Au   -0.01495    0.01939    0.14777
 19 Pd   -0.01705    0.03572    0.05370
 20 Pd    0.04738   -0.05010   -0.02428
 21 Pd    0.00609    0.00649   -0.03911
 22 Pd   -0.01033    0.01154   -0.03038
 23 Pd   -0.07651    0.06668    0.01836
 24 Pd    0.02345   -0.00037    0.01873
 25 Pd    0.03468   -0.00285   -0.03296
 26 Pd    0.05588    0.00382    0.00661
 27 Pd    0.03613   -0.03903   -0.01589
 28 Pd   -0.03434    0.05586   -0.09550
 29 Pd   -0.02272    0.01743   -0.10193
 30 Pd   -0.03092    0.10539    0.16374
 31 Pd   -0.05681   -0.03310    0.18764
 32 Pd   -0.04046    0.04745    0.04479
 33 Pd   -0.03976   -0.00552    0.00848
 34 Pd   -0.01105    0.00327   -0.04230
 35 Pd    0.02275   -0.01194   -0.00831
 36 Pd   -0.04515    0.02778    0.09165
 37 Au   -0.00967   -0.02006    0.08841
 38 Pd    0.04578   -0.00366    0.02704
 39 Pd   -0.02648   -0.00463    0.05839
 40 Au    0.01421   -0.05469   -0.06065
 41 Au    0.06325   -0.07692   -0.11177
 42 Au   -0.03786    0.00522    0.16444
 43 Pd   -0.00289    0.00623    0.04293
 44 Pd    0.06742   -0.02233   -0.02605
 45 Pd    0.06334   -0.06060   -0.03608
 46 Pd   -0.02567    0.01854   -0.06719
 47 Pd   -0.07951    0.07802   -0.01698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343306   -0.055381   10.083467    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068023    2.185859   10.089543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591445    4.068234   10.846482    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792002    1.811128   10.732279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275467    3.702105   11.563087    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494049    1.477002   11.485560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942156    3.318097   12.445182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173096    1.114767   12.458711    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711502    2.918270   13.265620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902226    0.731791   13.271085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378251    2.576257   14.063273    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572364    0.371416   14.063417    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082300    2.199349   14.882837    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265668    0.006167   14.900387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781060    1.840543   15.721231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579794    4.042309   15.719085    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492804    1.457110   16.541563    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297516    3.634127   16.541918    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.205454    1.071772   17.581569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012543    3.261705   17.481158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917704    0.730274   18.202126    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708076    2.904449   18.179240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577044    0.408310   18.953191    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312599    2.592618   18.974822    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879295    4.413652   10.108931    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688002    6.577508   10.089685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170191    8.407755   10.854651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390765    6.223237   10.854044    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844428    8.038123   11.565439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060616    5.876910   11.549667    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546509    7.695259   12.448670    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751163    5.513680   12.459565    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298707    7.308925   13.263911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488698    5.124240   13.273122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965678    6.975571   14.044392    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151999    4.773527   14.046686    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668789    6.586817   14.880336    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.867949    4.392661   14.892501    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351357    6.238944   15.714305    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163927    8.453664   15.710840    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075797    5.857772   16.549443    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.908825    8.057009   16.538650    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.816196    5.469255   17.594187    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597424    7.677290   17.472074    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514197    5.132317   18.201485    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281228    7.314534   18.203413    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144811    4.782871   18.977935    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.924391    7.013766   18.990997    ( 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 09:18:03  -138.727363  -2.06
iter:   2 09:19:07  -144.946509  -2.20  -2.32
iter:   3 09:20:11  -138.446001  -2.63  -1.88
iter:   4 09:21:17  -137.981657  -3.21  -2.43
iter:   5 09:22:20  -137.979730  -3.70  -2.88
iter:   6 09:23:25  -137.960801c -4.29  -2.92
iter:   7 09:24:29  -137.952850c -4.53  -3.06
iter:   8 09:25:33  -137.951118c -4.50  -3.23
iter:   9 09:26:37  -137.951447c -4.97  -3.40
iter:  10 09:27:41  -137.950716c -5.08  -3.47
iter:  11 09:28:46  -137.949717c -5.42  -3.44
iter:  12 09:29:51  -137.949351c -5.47  -3.68
iter:  13 09:30:55  -137.949016c -5.92  -3.83
iter:  14 09:31:59  -137.949140c -6.18  -3.81
iter:  15 09:33:03  -137.949034c -6.18  -3.96
iter:  16 09:34:06  -137.948757c -6.35  -4.09c
iter:  17 09:35:10  -137.948963c -6.47  -4.04c
iter:  18 09:36:15  -137.948910c -6.94  -4.28c
iter:  19 09:37:19  -137.948822c -7.16  -4.36c
iter:  20 09:38:24  -137.948990c -7.15  -4.39c
iter:  21 09:39:28  -137.948999c -7.26  -4.43c
iter:  22 09:40:33  -137.948920c -7.59c -4.50c

Converged after 22 iterations.

Dipole moment: (-156.823980, 2.112620, -0.011434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.240935
Potential:      +29.081584
External:        +0.000000
XC:             +73.197970
Entropy (-ST):   -2.665332
Local:           -3.654872
--------------------------
Free energy:   -139.281586
Extrapolated:  -137.948920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38477    1.52536
  0   360     -0.35591    1.41314
  0   361     -0.34052    1.34739
  0   362     -0.32380    1.27185

  1   359     -0.32089    1.25831
  1   360     -0.30016    1.15930
  1   361     -0.27744    1.04703
  1   362     -0.25886    0.95416


Fermi level: -0.26803

No gap

Forces in eV/Ang:
  0 Pd    0.04327   -0.05190   -0.02946
  1 Pd    0.01308   -0.02877   -0.00620
  2 Pd   -0.04067   -0.02430   -0.03453
  3 Au   -0.02533    0.03673   -0.05489
  4 Pd    0.01868   -0.03562   -0.02124
  5 Au    0.03327   -0.03457   -0.07752
  6 Pd   -0.00318   -0.02021    0.07423
  7 Pd   -0.03088    0.01538    0.06362
  8 Pd   -0.05669    0.02172   -0.01703
  9 Pd   -0.03352    0.03271   -0.00558
 10 Pd   -0.04813    0.02446   -0.07389
 11 Pd   -0.00532    0.01032   -0.07902
 12 Pd    0.02247   -0.02263    0.08726
 13 Au    0.03643   -0.03413    0.13915
 14 Pd    0.04319   -0.06000   -0.02375
 15 Pd    0.02775   -0.02369    0.03100
 16 Pd    0.00984    0.01797   -0.06879
 17 Au   -0.03673   -0.02597   -0.04229
 18 Au   -0.02830    0.03981    0.04897
 19 Pd   -0.01837    0.01594    0.02117
 20 Pd    0.02123   -0.00952   -0.06895
 21 Pd   -0.01232    0.01539   -0.05047
 22 Pd    0.00653   -0.03553   -0.02661
 23 Pd    0.00194    0.03778   -0.00209
 24 Pd    0.03544   -0.03022   -0.04026
 25 Pd    0.02322    0.00365    0.00465
 26 Pd    0.02500    0.03556   -0.01970
 27 Pd   -0.01412   -0.00691   -0.01338
 28 Pd    0.04516   -0.00394   -0.04763
 29 Pd    0.00401   -0.01501   -0.00101
 30 Pd   -0.03172    0.01726    0.07322
 31 Pd   -0.00134    0.03597    0.07550
 32 Pd   -0.04618    0.06263    0.04904
 33 Pd   -0.04652    0.02900    0.04100
 34 Pd   -0.04940    0.03973   -0.04161
 35 Pd    0.00794    0.00213   -0.04649
 36 Pd    0.02214    0.00900    0.11156
 37 Au    0.03438   -0.05333    0.12515
 38 Pd    0.04116   -0.02948    0.02806
 39 Pd    0.02490    0.00400    0.04635
 40 Au    0.01295    0.02451   -0.01592
 41 Au   -0.01543    0.00565   -0.04628
 42 Au   -0.04168    0.04049    0.06524
 43 Pd   -0.01608   -0.00513    0.00733
 44 Pd    0.00258   -0.01362   -0.06472
 45 Pd    0.02892   -0.01554   -0.04456
 46 Pd    0.02966   -0.00941   -0.01441
 47 Pd   -0.01770    0.01563   -0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361615   -0.073832   10.090322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068231    2.178936   10.100473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586154    4.067335   10.846303    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790362    1.812162   10.712658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274888    3.702663   11.546414    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.497692    1.474757   11.449821    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940110    3.317941   12.457831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164013    1.119198   12.473011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704769    2.917300   13.254950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900198    0.739779   13.264047    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370920    2.578590   14.042846    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571679    0.374253   14.041641    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083317    2.197447   14.896462    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268315    0.005265   14.923953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785262    1.833871   15.715485    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579739    4.042425   15.723239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500651    1.455791   16.524023    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301477    3.623552   16.530000    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203343    1.074826   17.619314    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014117    3.261800   17.499004    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925117    0.726740   18.193146    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708813    2.903050   18.169065    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576374    0.409376   18.941463    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300521    2.604032   18.970370    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886001    4.411711   10.118759    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695429    6.575642   10.100793    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175183    8.410057   10.856941    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391466    6.219755   10.856265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845837    8.037994   11.544999    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058142    5.877236   11.533218    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538472    7.702353   12.463414    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746389    5.519505   12.477427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292664    7.316698   13.270490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481131    5.127216   13.278033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957960    6.981109   14.032373    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151091    4.775165   14.034490    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667932    6.586526   14.896906    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870539    4.388510   14.915236    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.354321    6.236324   15.716084    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163487    8.457624   15.716742    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083800    5.857546   16.541037    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.913852    8.048577   16.525043    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.811804    5.472869   17.635583    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599567    7.674957   17.487092    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521330    5.130087   18.193118    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286832    7.309032   18.197668    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143459    4.784272   18.969804    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.912846    7.025870   18.986425    ( 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 09:42:06  -138.109856  -2.33
iter:   2 09:43:01  -138.913257  -2.94  -2.67
iter:   3 09:43:58  -138.153512  -3.22  -2.30
iter:   4 09:44:54  -137.983412  -3.92  -2.61
iter:   5 09:45:50  -137.982735c -4.40  -3.19
iter:   6 09:46:46  -137.979227c -4.60  -3.18
iter:   7 09:47:52  -137.977814c -4.67  -3.36
iter:   8 09:49:07  -137.977349c -5.10  -3.51
iter:   9 09:50:22  -137.976842c -5.34  -3.66
iter:  10 09:51:36  -137.978017c -5.49  -3.80
iter:  11 09:52:51  -137.976493c -5.75  -3.72
iter:  12 09:54:05  -137.976800c -6.03  -3.80
iter:  13 09:55:19  -137.976664c -6.25  -4.02c
iter:  14 09:56:33  -137.976703c -6.51  -4.12c
iter:  15 09:57:46  -137.976576c -6.45  -4.17c
iter:  16 09:58:54  -137.976689c -6.75  -4.40c
iter:  17 10:00:08  -137.976492c -7.04  -4.43c
iter:  18 10:01:14  -137.976637c -7.39  -4.38c
iter:  19 10:02:20  -137.976602c -7.41c -4.54c

Converged after 19 iterations.

Dipole moment: (-156.158640, 3.034816, -0.009510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.956097
Potential:      +29.599900
External:        +0.000000
XC:             +73.358609
Entropy (-ST):   -2.655976
Local:           -3.651027
--------------------------
Free energy:   -139.304590
Extrapolated:  -137.976602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39381    1.53101
  0   360     -0.36375    1.41469
  0   361     -0.34495    1.33392
  0   362     -0.32855    1.25922

  1   359     -0.33096    1.27041
  1   360     -0.30828    1.16244
  1   361     -0.28131    1.02901
  1   362     -0.26512    0.94815


Fermi level: -0.27550

No gap

Forces in eV/Ang:
  0 Pd   -0.00973   -0.00036   -0.03305
  1 Pd    0.00992   -0.01728   -0.02200
  2 Pd   -0.01623   -0.01711   -0.02141
  3 Au   -0.00013    0.01876   -0.01363
  4 Pd    0.01130   -0.03808    0.01778
  5 Au    0.02074   -0.03326   -0.03336
  6 Pd    0.00468   -0.00452    0.02923
  7 Pd   -0.00838   -0.01720    0.02035
  8 Pd   -0.04019    0.04124    0.01358
  9 Pd   -0.04322    0.00054    0.01196
 10 Pd   -0.02985    0.01118   -0.01597
 11 Pd    0.00336    0.00025   -0.01168
 12 Pd    0.02145   -0.02980    0.05190
 13 Au    0.02263   -0.02008    0.05916
 14 Pd    0.05016   -0.04485   -0.02355
 15 Pd    0.02111   -0.03277    0.00251
 16 Pd   -0.05879    0.02133    0.00863
 17 Au   -0.03471    0.03214   -0.01227
 18 Au   -0.01694    0.02013   -0.00422
 19 Pd   -0.02444    0.00509   -0.01221
 20 Pd   -0.01054    0.02713   -0.06236
 21 Pd   -0.01830    0.01309   -0.04042
 22 Pd    0.02129   -0.03612   -0.02539
 23 Pd    0.02865    0.00438    0.00701
 24 Pd    0.01516   -0.01759   -0.04334
 25 Pd    0.00948    0.00238   -0.00535
 26 Pd    0.01525    0.02381   -0.00395
 27 Pd   -0.02187   -0.00850    0.02250
 28 Pd    0.03737    0.00134   -0.01239
 29 Pd    0.01937   -0.01678    0.04912
 30 Pd    0.01975   -0.00754    0.02916
 31 Pd   -0.00054    0.01274    0.02350
 32 Pd   -0.04495    0.04604    0.01453
 33 Pd   -0.02618    0.03258    0.01468
 34 Pd   -0.02413    0.02428   -0.01424
 35 Pd    0.00654    0.00030   -0.00972
 36 Pd    0.03272   -0.00315    0.07555
 37 Au    0.03908   -0.03534    0.04796
 38 Pd    0.05317   -0.03828    0.01717
 39 Pd    0.03472   -0.00687    0.02416
 40 Au   -0.04281    0.00736    0.00783
 41 Au   -0.01275    0.06646   -0.00623
 42 Au   -0.01467    0.02922    0.00290
 43 Pd   -0.02140    0.00415   -0.01042
 44 Pd   -0.03602    0.00311   -0.05367
 45 Pd   -0.01004    0.01974   -0.03850
 46 Pd    0.04543   -0.02138   -0.01064
 47 Pd    0.01894   -0.01777    0.02361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364442   -0.077888   10.087764    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069281    2.175473   10.100011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583366    4.064677   10.844144    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790724    1.814177   10.707698    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275577    3.698409   11.544776    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500065    1.470725   11.438564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940781    3.317365   12.463676    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160681    1.117895   12.478844    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698838    2.921314   13.252987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895106    0.741942   13.262977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366177    2.579601   14.036377    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572439    0.375067   14.035037    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085120    2.193576   14.906342    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271483    0.003827   14.936386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791835    1.827659   15.711550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581508    4.039034   15.724555    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496340    1.457703   16.520998    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299631    3.624602   16.525534    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200540    1.077890   17.626147    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011329    3.262987   17.500805    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925313    0.729186   18.184156    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706788    2.904236   18.162266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578860    0.405463   18.936360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301154    2.606963   18.970531    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889036    4.409404   10.115895    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698130    6.575577   10.102108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178370    8.413190   10.857135    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389313    6.217765   10.859538    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850212    8.038962   11.538996    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059837    5.875407   11.535186    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539305    7.703547   12.470215    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745025    5.521747   12.484432    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285854    7.323717   13.273452    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476497    5.131576   13.280400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953941    6.984307   14.029067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152000    4.775624   14.031550    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670508    6.585679   14.910083    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875102    4.385203   14.927103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361341    6.231391   15.718395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167019    8.457591   15.721082    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082095    5.857629   16.538997    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.913683    8.052643   16.520989    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.808013    5.477427   17.643686    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597484    7.675251   17.488832    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518827    5.130078   18.185345    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286557    7.310437   18.192075    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.148422    4.781901   18.966966    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.912706    7.026492   18.988262    ( 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 10:03:57  -138.268911  -2.94
iter:   2 10:05:03  -143.280631  -2.48  -2.49
iter:   3 10:06:10  -138.066051  -2.93  -1.93
iter:   4 10:07:28  -137.990895  -3.77  -2.85
iter:   5 10:08:46  -137.987393c -4.78  -3.23
iter:   6 10:10:04  -137.986104c -5.09  -3.38
iter:   7 10:11:22  -137.985652c -5.23  -3.49
iter:   8 10:12:41  -137.985684c -5.48  -3.68
iter:   9 10:13:57  -137.985954c -5.89  -3.84
iter:  10 10:15:11  -137.985410c -6.00  -3.93
iter:  11 10:16:25  -137.986006c -6.00  -3.79
iter:  12 10:17:40  -137.985593c -6.55  -3.93
iter:  13 10:18:54  -137.985540c -6.63  -4.12c
iter:  14 10:20:07  -137.985373c -6.87  -4.13c
iter:  15 10:21:22  -137.985361c -6.98  -4.34c
iter:  16 10:22:36  -137.985150c -6.84  -4.47c
iter:  17 10:23:50  -137.985370c -7.52c -4.40c

Converged after 17 iterations.

Dipole moment: (-155.561290, 3.506152, -0.005055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.035123
Potential:      +29.637722
External:        +0.000000
XC:             +73.379634
Entropy (-ST):   -2.654721
Local:           -3.640242
--------------------------
Free energy:   -139.312731
Extrapolated:  -137.985370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39533    1.53386
  0   360     -0.36477    1.41594
  0   361     -0.34619    1.33623
  0   362     -0.32827    1.25451

  1   359     -0.33234    1.27348
  1   360     -0.30943    1.16454
  1   361     -0.28113    1.02453
  1   362     -0.26590    0.94844


Fermi level: -0.27622

No gap

Forces in eV/Ang:
  0 Pd   -0.00175   -0.00143   -0.01501
  1 Pd    0.00859   -0.00858   -0.00029
  2 Pd    0.00283   -0.00707    0.00028
  3 Au    0.00672    0.00355    0.00719
  4 Pd    0.00152   -0.01907    0.02594
  5 Au    0.00221   -0.01131   -0.00052
  6 Pd   -0.00131    0.00027   -0.00168
  7 Pd   -0.00361   -0.00309   -0.00299
  8 Pd   -0.00502    0.01338    0.00242
  9 Pd   -0.01091   -0.00590    0.00817
 10 Pd   -0.00959   -0.00585    0.00068
 11 Pd    0.01292   -0.00318   -0.00969
 12 Pd    0.00710   -0.00750    0.01278
 13 Au   -0.00754    0.00091    0.01933
 14 Pd    0.01234   -0.00627   -0.03460
 15 Pd    0.01466   -0.00847   -0.02163
 16 Pd   -0.01746    0.02061    0.01700
 17 Au   -0.02620    0.00361    0.00040
 18 Au   -0.01843    0.01411   -0.02015
 19 Pd   -0.00875   -0.00419   -0.02169
 20 Pd   -0.00150    0.01367   -0.02456
 21 Pd   -0.00655    0.00378   -0.01341
 22 Pd    0.00852   -0.00740   -0.01260
 23 Pd    0.00625    0.00517   -0.00923
 24 Pd   -0.00029   -0.00254   -0.00731
 25 Pd    0.00615   -0.00764    0.00482
 26 Pd    0.00132   -0.00598    0.00374
 27 Pd    0.00162   -0.00581    0.02427
 28 Pd    0.01465    0.00163    0.00874
 29 Pd    0.00664   -0.00442    0.04478
 30 Pd    0.00961   -0.00862    0.00968
 31 Pd   -0.00306    0.00856   -0.00126
 32 Pd   -0.00778    0.00365    0.00330
 33 Pd   -0.00314    0.00528    0.00828
 34 Pd    0.00246    0.00457   -0.00076
 35 Pd    0.00455   -0.00320   -0.00941
 36 Pd    0.01874   -0.00217    0.02613
 37 Au    0.00588   -0.00528    0.00055
 38 Pd    0.01327   -0.00958   -0.01484
 39 Pd    0.01550   -0.00919   -0.00843
 40 Au   -0.00732    0.01761    0.01088
 41 Au   -0.01686    0.01804    0.00621
 42 Au   -0.00802    0.01283   -0.01842
 43 Pd   -0.00627    0.00327   -0.01278
 44 Pd   -0.01163    0.00097   -0.02151
 45 Pd   -0.00699    0.00785   -0.01243
 46 Pd    0.01192   -0.00762   -0.01456
 47 Pd    0.00355    0.00390    0.00083

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.667    35.667   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.914   121.914   1.2% |
Hamiltonian:                                20.842     0.097   0.0% |
 Atomic:                                     5.589     4.544   0.0% |
  XC Correction:                             1.045     1.045   0.0% |
 Calculate atomic Hamiltonians:             10.234    10.234   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.863     4.863   0.0% |
LCAO initialization:                       116.907     0.314   0.0% |
 LCAO eigensolver:                           6.275     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.403     0.403   0.0% |
  Potential matrix:                          5.740     5.740   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                             109.011   109.011   1.1% |
 Set positions (LCAO WFS):                   1.306     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.713     0.713   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.812     0.812   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                9939.599   268.385   2.6% ||
 Davidson:                                8352.915  1451.792  14.1% |-----|
  Apply H:                                 880.387   863.710   8.4% |--|
   HMM T:                                   16.677    16.677   0.2% |
  Subspace diag:                          1436.963     0.038   0.0% |
   calc_h_matrix:                         1095.260   231.721   2.3% ||
    Apply H:                               863.539   846.262   8.2% |--|
     HMM T:                                 17.277    17.277   0.2% |
   diagonalize:                             28.835    28.835   0.3% |
   rotate_psi:                             312.830   312.830   3.0% ||
  calc. matrices:                         3135.361  1401.311  13.6% |----|
   Apply H:                               1734.050  1700.836  16.5% |------|
    HMM T:                                  33.214    33.214   0.3% |
  diagonalize:                             877.435   877.435   8.5% |--|
  rotate_psi:                              570.976   570.976   5.6% |-|
 Density:                                  859.298     0.008   0.0% |
  Atomic density matrices:                   2.364     2.364   0.0% |
  Mix:                                     300.978   300.978   2.9% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          555.818   555.810   5.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              433.848     2.224   0.0% |
  Atomic:                                   76.063    51.988   0.5% |
   XC Correction:                           24.075    24.075   0.2% |
  Calculate atomic Hamiltonians:           242.804   242.804   2.4% ||
  Communicate:                               0.752     0.752   0.0% |
  Poisson:                                   1.225     1.225   0.0% |
  XC 3D grid:                              110.780   110.780   1.1% |
 Orthonormalize:                            25.154     0.003   0.0% |
  calc_s_matrix:                             4.281     4.281   0.0% |
  inverse-cholesky:                          0.406     0.406   0.0% |
  projections:                              14.122    14.122   0.1% |
  rotate_psi_s:                              6.342     6.342   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      45.780    45.780   0.4% |
-------------------------------------------------------------------
Total:                                             10281.573 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 10:24:12 2023
