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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 09:56:35 2023
Arch:   x86_64
Pid:    62371
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: 224.71 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 10:00:14  -178.345656
iter:   2 10:01:30  -166.435940  -1.32  -1.20
iter:   3 10:02:48  -171.152817  -1.42  -1.27
iter:   4 10:04:05  -176.623184  -1.03  -1.27
iter:   5 10:05:25  -159.216692  -0.64  -1.30
iter:   6 10:06:44  -146.189202  -1.75  -1.69
iter:   7 10:08:06  -140.356798  -1.75  -1.78
iter:   8 10:09:23  -140.182479  -2.36  -1.81
iter:   9 10:10:37  -139.692574  -2.23  -1.90
iter:  10 10:11:51  -137.974200  -2.40  -1.98
iter:  11 10:12:58  -137.833983  -2.82  -2.13
iter:  12 10:14:01  -137.809423c -3.20  -2.18
iter:  13 10:15:10  -137.583110c -3.04  -2.22
iter:  14 10:16:19  -137.577516c -2.97  -2.32
iter:  15 10:17:28  -137.707660c -3.52  -2.42
iter:  16 10:18:33  -137.525086c -4.02  -2.35
iter:  17 10:19:42  -137.491850c -3.64  -2.51
iter:  18 10:20:51  -137.490707c -3.67  -2.64
iter:  19 10:22:00  -137.488728c -4.16  -2.76
iter:  20 10:23:09  -137.482416c -4.25  -2.83
iter:  21 10:24:19  -137.493058c -4.51  -2.93
iter:  22 10:25:33  -137.488145c -4.56  -2.96
iter:  23 10:26:42  -137.474130c -4.43  -2.99
iter:  24 10:27:51  -137.473664c -4.91  -3.24
iter:  25 10:28:58  -137.473057c -5.45  -3.31
iter:  26 10:30:44  -137.472090c -5.13  -3.40
iter:  27 10:32:00  -137.472236c -5.52  -3.57
iter:  28 10:33:01  -137.472293c -6.08  -3.69
iter:  29 10:33:57  -137.472308c -5.93  -3.57
iter:  30 10:34:52  -137.471990c -6.14  -3.76
iter:  31 10:35:46  -137.472204c -6.29  -3.96
iter:  32 10:36:42  -137.472262c -6.75  -4.05c
iter:  33 10:37:42  -137.472234c -6.91  -4.13c
iter:  34 10:38:39  -137.472117c -6.52  -4.24c
iter:  35 10:39:35  -137.472204c -7.01  -4.04c
iter:  36 10:40:30  -137.472112c -7.42c -4.47c

Converged after 36 iterations.

Dipole moment: (-156.010894, 1.061908, -0.040924) |e|*Ang

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

Kinetic:       -228.537097
Potential:      +26.451656
External:        +0.000000
XC:             +69.380475
Entropy (-ST):   -2.638883
Local:           -3.447704
--------------------------
Free energy:   -138.791554
Extrapolated:  -137.472112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41490    1.48011
  0   358     -0.38997    1.37865
  0   359     -0.37361    1.30651
  0   360     -0.34787    1.18582

  1   357     -0.35512    1.22057
  1   358     -0.33243    1.11033
  1   359     -0.32407    1.06887
  1   360     -0.29989    0.94813


Fermi level: -0.31027

No gap

Forces in eV/Ang:
  0 Pd    0.05446   -0.04248    0.28162
  1 Au    0.01192   -0.01441   -0.02935
  2 Pd    0.00190    0.06210   -0.00976
  3 Pd    0.09084   -0.06470    0.03566
  4 Pd   -0.13446    0.10246   -0.16925
  5 Pd   -0.03649    0.10675   -0.40295
  6 Pd   -0.15366    0.14434    0.04832
  7 Pd   -0.02741    0.32673   -0.15269
  8 Au   -0.02680   -0.12967   -0.21238
  9 Pd    0.13375    0.01005   -0.13292
 10 Pd    0.23199    0.08221   -0.02342
 11 Pd   -0.18802   -0.06095    0.13521
 12 Pd   -0.03273    0.24061   -0.27592
 13 Au   -0.30989    0.25979    0.24459
 14 Pd   -0.01096   -0.10622   -0.00789
 15 Au    0.05113    0.15488    0.18368
 16 Pd    0.02309   -0.14215   -0.08663
 17 Pd    0.15170    0.07940   -0.09545
 18 Pd    0.03464   -0.09179    0.38767
 19 Au    0.05223   -0.00486    0.62299
 20 Pd   -0.02674   -0.06881    0.02996
 21 Pd   -0.12805    0.08403    0.01512
 22 Au   -0.09933   -0.12126    0.06019
 23 Au    0.06847    0.10891    0.10315
 24 Pd    0.11767    0.06053    0.41473
 25 Pd   -0.00232   -0.15015    0.35481
 26 Pd    0.12220   -0.06251    0.01080
 27 Pd    0.00764   -0.10402   -0.09725
 28 Pd   -0.18221    0.03339   -0.30020
 29 Pd    0.09237   -0.02870   -0.28234
 30 Au   -0.36002   -0.03179   -0.40329
 31 Pd   -0.20562    0.07833   -0.15940
 32 Au    0.35326   -0.29091   -0.30358
 33 Pd    0.15816   -0.15357   -0.10853
 34 Pd    0.26625   -0.14149    0.02733
 35 Pd    0.07138   -0.16905    0.08079
 36 Pd   -0.25470   -0.03371    0.05909
 37 Pd   -0.23514    0.21398   -0.18908
 38 Pd   -0.04208   -0.20670    0.20934
 39 Au    0.26137    0.06434    0.28819
 40 Pd    0.05264   -0.05511    0.08670
 41 Pd    0.11900   -0.15674   -0.03904
 42 Pd    0.03637    0.15078    0.30131
 43 Pd    0.07979   -0.20759    0.29195
 44 Pd    0.02120    0.19502   -0.03369
 45 Pd    0.00060   -0.11461    0.00929
 46 Pd   -0.10056    0.19816   -0.34388
 47 Pd   -0.10562   -0.00541   -0.41228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286332   -0.004248   10.028162    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077264    2.197204    9.997065    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588297    4.037059   10.818411    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802005    1.825734   10.822952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267439    3.674655   11.621848    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482051    1.476439   11.598478    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958300    3.312402   12.462992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175738    1.131995   12.442891    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687834    2.918560   13.256308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908702    0.733886   13.264254    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406492    2.573307   14.094591    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569305    0.360346   14.110454    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072799    2.222706   14.888728    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.249897    0.025979   14.940779    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791824    1.821582   15.734918    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593219    4.046338   15.754074    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488008    1.451548   16.546430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296055    3.672348   16.545548    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181943    1.090143   17.413247    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978888    3.297482   17.436778    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892653    0.726001   18.196862    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677708    2.939930   18.195379    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578174    0.354314   19.019272    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390140    2.575977   19.023568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883025    4.403343   10.041473    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666212    6.580920   10.035481    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190699    8.421889   10.820467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384057    6.219092   10.809661    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853037    8.065038   11.608753    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.085310    5.860183   11.610539    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528035    7.692078   12.417831    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748289    5.504446   12.442219    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.316212    7.299726   13.247189    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501516    5.114815   13.266694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000290    6.948227   14.099666    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185617    4.746826   14.105012    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640974    6.592564   14.922229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847744    4.418688   14.897411    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379085    6.208825   15.756640    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.204616    8.434574   15.764525    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081336    5.857543   16.563763    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883158    8.046024   16.551188    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772488    5.511691   17.404611    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572017    7.674499   17.403675    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487820    5.149674   18.190497    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280946    7.317356   18.194795    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168423    4.783547   18.978865    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963103    6.961835   18.972024    ( 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 10:41:56  -143.389305  -1.51
iter:   2 10:43:48  -160.217144  -1.46  -1.89
iter:   3 10:45:16  -140.389448  -1.91  -1.63
iter:   4 10:46:44  -138.261660  -2.57  -2.09
iter:   5 10:47:58  -138.011148  -2.97  -2.41
iter:   6 10:49:14  -137.842394  -3.38  -2.45
iter:   7 10:50:52  -137.751200c -3.56  -2.62
iter:   8 10:52:15  -137.729353c -4.00  -2.80
iter:   9 10:53:33  -137.723476c -3.96  -2.92
iter:  10 10:55:08  -137.721324c -4.58  -3.05
iter:  11 10:56:24  -137.722812c -4.77  -3.13
iter:  12 10:57:52  -137.718858c -4.66  -3.14
iter:  13 10:59:05  -137.718344c -5.07  -3.36
iter:  14 11:00:17  -137.718063c -5.39  -3.47
iter:  15 11:01:52  -137.719340c -5.12  -3.56
iter:  16 11:04:18  -137.717227c -5.67  -3.55
iter:  17 11:05:37  -137.717039c -5.66  -3.78
iter:  18 11:06:53  -137.717521c -6.06  -3.88
iter:  19 11:08:20  -137.716858c -6.28  -3.79
iter:  20 11:09:49  -137.716805c -6.50  -4.03c
iter:  21 11:11:22  -137.716871c -6.46  -4.14c
iter:  22 11:12:51  -137.716656c -6.66  -4.21c
iter:  23 11:14:21  -137.716766c -7.14  -4.28c
iter:  24 11:15:42  -137.716840c -7.12  -4.46c
iter:  25 11:16:58  -137.716752c -7.35  -4.42c
iter:  26 11:18:28  -137.716789c -7.36  -4.59c
iter:  27 11:20:15  -137.716818c -7.69c -4.73c

Converged after 27 iterations.

Dipole moment: (-160.367591, -0.386700, -0.042510) |e|*Ang

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

Kinetic:       -232.511417
Potential:      +29.684683
External:        +0.000000
XC:             +69.869197
Entropy (-ST):   -2.633667
Local:           -3.442448
--------------------------
Free energy:   -139.033651
Extrapolated:  -137.716818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41992    1.47763
  0   358     -0.39153    1.36094
  0   359     -0.37623    1.29264
  0   360     -0.35219    1.17930

  1   357     -0.35781    1.20638
  1   358     -0.33772    1.10850
  1   359     -0.32778    1.05914
  1   360     -0.30848    0.96273


Fermi level: -0.31594

No gap

Forces in eV/Ang:
  0 Pd    0.10817   -0.02351    0.11388
  1 Au    0.06455    0.01009   -0.03948
  2 Pd    0.01095    0.01873   -0.03605
  3 Pd   -0.00749   -0.02320   -0.07017
  4 Pd   -0.05531    0.08101   -0.18614
  5 Pd   -0.02331    0.06563   -0.22132
  6 Pd   -0.07005    0.04856   -0.04558
  7 Pd   -0.04800   -0.03751    0.03102
  8 Au    0.05166    0.04998    0.06935
  9 Pd   -0.04991   -0.06160   -0.00529
 10 Pd   -0.06466    0.04666   -0.06007
 11 Pd   -0.04011    0.00109   -0.08199
 12 Pd    0.10748   -0.02453    0.06121
 13 Au    0.15533   -0.16573   -0.10721
 14 Pd   -0.02895    0.14214    0.00600
 15 Au   -0.12761   -0.06184   -0.04753
 16 Pd   -0.04059    0.04049    0.12954
 17 Pd    0.10349   -0.10810    0.00002
 18 Pd    0.03611   -0.02494    0.21828
 19 Au    0.06179   -0.05381    0.26659
 20 Pd    0.02463   -0.00081    0.10171
 21 Pd    0.02275    0.00214    0.03104
 22 Au   -0.03288   -0.00004   -0.00905
 23 Au   -0.04699    0.07653   -0.03023
 24 Pd    0.06320   -0.04186    0.20245
 25 Pd   -0.02389   -0.13307    0.04473
 26 Pd    0.03224    0.00290   -0.06736
 27 Pd    0.03171   -0.05229   -0.10903
 28 Pd   -0.14565    0.05723   -0.21054
 29 Pd    0.01587   -0.03727   -0.23449
 30 Au    0.02056    0.08882    0.22700
 31 Pd   -0.04219   -0.01626    0.05960
 32 Au   -0.05901    0.05866    0.13033
 33 Pd   -0.01664    0.00859    0.01363
 34 Pd    0.00309   -0.00261   -0.03609
 35 Pd   -0.00105    0.05007   -0.01293
 36 Pd    0.05716   -0.03569   -0.04849
 37 Pd    0.01986   -0.04139    0.07348
 38 Pd    0.02846    0.13937   -0.10904
 39 Au   -0.12962   -0.00862   -0.13796
 40 Pd    0.07024   -0.06495   -0.07908
 41 Pd    0.12740   -0.05208    0.01437
 42 Pd    0.02528   -0.00546    0.19570
 43 Pd    0.04679   -0.06643    0.20742
 44 Pd   -0.01648    0.02527    0.09545
 45 Pd   -0.02818   -0.01047    0.03832
 46 Pd   -0.10816    0.13102   -0.14678
 47 Pd   -0.07832    0.00646   -0.20437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300131   -0.008172   10.049464    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084876    2.197902    9.991742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589584    4.041040   10.814066    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803907    1.821173   10.816146    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257163    3.686852   11.595822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478329    1.487038   11.561438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945787    3.322218   12.459331    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169518    1.137653   12.441763    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692828    2.920258   13.257684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907135    0.727269   13.259644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406236    2.581033   14.087135    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559117    0.358627   14.105327    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083887    2.227219   14.887269    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257986    0.015208   14.936123    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788240    1.834343   15.735353    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580427    4.044069   15.754284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484146    1.451803   16.558366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312266    3.662602   16.542666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187047    1.084569   17.449484    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987408    3.291288   17.485552    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894612    0.723831   18.209194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676396    2.942708   18.199323    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571479    0.350646   19.020073    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386930    2.587866   19.023288    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893681    4.400468   10.076748    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663457    6.561433   10.051226    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.198014    8.420325   10.813225    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387851    6.210074   10.794473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831168    8.072477   11.576029    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089884    5.855128   11.575663    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.519468    7.701096   12.431150    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737337    5.504986   12.444100    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.320255    7.297527   13.252660    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504425    5.111140   13.264946    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.008681    6.943659   14.096436    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187655    4.747344   14.106000    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639701    6.587535   14.918567    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842870    4.420503   14.899955    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381011    6.218238   15.750713    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.197950    8.435550   15.757731    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090818    5.848580   16.557497    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901066    8.035437   16.551623    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776427    5.515633   17.435702    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579685    7.660764   17.435800    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486609    5.158405   18.200204    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277798    7.312717   18.199382    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153233    4.804255   18.951985    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951112    6.962397   18.936607    ( 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 11:22:07  -139.636367  -1.93
iter:   2 11:23:23  -139.315549  -2.13  -2.12
iter:   3 11:24:40  -139.754536  -2.64  -2.25
iter:   4 11:26:00  -137.874245  -3.16  -2.12
iter:   5 11:27:10  -137.839783  -3.96  -2.80
iter:   6 11:28:18  -137.828648c -3.93  -2.92
iter:   7 11:29:31  -137.819920c -4.44  -2.98
iter:   8 11:30:47  -137.815241c -4.41  -3.11
iter:   9 11:31:58  -137.813583c -4.65  -3.24
iter:  10 11:33:06  -137.817490c -5.10  -3.36
iter:  11 11:34:30  -137.812995c -5.07  -3.33
iter:  12 11:35:38  -137.812665c -5.40  -3.54
iter:  13 11:36:56  -137.812748c -5.70  -3.70
iter:  14 11:38:13  -137.812472c -5.76  -3.80
iter:  15 11:39:37  -137.812527c -5.86  -3.95
iter:  16 11:40:46  -137.812273c -6.35  -4.04c
iter:  17 11:41:53  -137.812404c -6.57  -4.02c
iter:  18 11:43:15  -137.812326c -6.85  -4.09c
iter:  19 11:44:22  -137.812264c -6.89  -4.16c
iter:  20 11:45:42  -137.812257c -6.78  -4.22c
iter:  21 11:46:50  -137.812326c -7.12  -4.35c
iter:  22 11:47:58  -137.812269c -7.14  -4.45c
iter:  23 11:49:06  -137.812488c -7.20  -4.51c
iter:  24 11:50:24  -137.812375c -7.12  -4.38c
iter:  25 11:51:46  -137.812337c -7.74c -4.77c

Converged after 25 iterations.

Dipole moment: (-159.648322, 0.173499, -0.043046) |e|*Ang

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

Kinetic:       -235.852274
Potential:      +32.379761
External:        +0.000000
XC:             +70.417920
Entropy (-ST):   -2.618875
Local:           -3.448307
--------------------------
Free energy:   -139.121775
Extrapolated:  -137.812337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42522    1.46567
  0   358     -0.39510    1.33985
  0   359     -0.37942    1.26877
  0   360     -0.35866    1.17008

  1   357     -0.36226    1.18748
  1   358     -0.34417    1.09895
  1   359     -0.33372    1.04698
  1   360     -0.31853    0.97109


Fermi level: -0.32431

No gap

Forces in eV/Ang:
  0 Pd    0.07584   -0.05141    0.04187
  1 Au    0.04003    0.00388   -0.01557
  2 Pd    0.01143   -0.02004   -0.01753
  3 Pd   -0.01886    0.01748   -0.03627
  4 Pd    0.01224    0.01034   -0.11781
  5 Pd   -0.01783    0.01364   -0.09919
  6 Pd   -0.03042   -0.04790    0.01422
  7 Pd   -0.01987   -0.01622    0.04597
  8 Au   -0.02357    0.01298   -0.00492
  9 Pd   -0.04585    0.01246   -0.00263
 10 Pd   -0.04467   -0.05282   -0.01873
 11 Pd    0.03243    0.04215   -0.06500
 12 Pd    0.03648   -0.06083    0.12056
 13 Au    0.01896    0.01400    0.05672
 14 Pd   -0.04233    0.01632    0.04259
 15 Au    0.01986    0.00500    0.02012
 16 Pd    0.05401   -0.01188    0.01546
 17 Pd   -0.00676   -0.08962   -0.03141
 18 Pd    0.00257   -0.03180    0.06661
 19 Au    0.01194   -0.02422    0.11320
 20 Pd    0.01921   -0.01615    0.01034
 21 Pd    0.06805   -0.01145    0.06759
 22 Au    0.00374    0.02310    0.01249
 23 Au   -0.05736    0.05200   -0.02155
 24 Pd    0.04017   -0.08398   -0.00279
 25 Pd    0.01175   -0.02280    0.01862
 26 Pd   -0.05075   -0.01232   -0.05214
 27 Pd    0.01296    0.04496   -0.01251
 28 Pd    0.01414    0.00035   -0.10576
 29 Pd   -0.08912    0.04741   -0.10045
 30 Au    0.00095    0.03345    0.11080
 31 Pd    0.03743    0.02577    0.14181
 32 Au   -0.04658    0.01328   -0.05285
 33 Pd   -0.03177    0.07199   -0.00273
 34 Pd   -0.06664    0.03974   -0.07068
 35 Pd   -0.01962    0.05803   -0.07530
 36 Pd    0.08556   -0.02752    0.02662
 37 Pd    0.04409   -0.07176    0.12332
 38 Pd   -0.00270   -0.00736   -0.02997
 39 Au    0.01619    0.02181    0.00050
 40 Pd    0.03789   -0.03031   -0.15084
 41 Pd    0.02549    0.04552   -0.06206
 42 Pd    0.04462   -0.07073    0.08611
 43 Pd    0.02294    0.04866    0.06651
 44 Pd   -0.03293   -0.05674    0.01405
 45 Pd   -0.02195    0.06541   -0.01400
 46 Pd   -0.07504    0.05563   -0.01753
 47 Pd   -0.05368    0.02024   -0.03692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315465   -0.016855   10.065268    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092886    2.198488    9.987573    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591564    4.040353   10.810175    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803026    1.821296   10.809446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253918    3.693399   11.569536    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474298    1.493554   11.531395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935853    3.320629   12.460596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164499    1.141039   12.445839    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690986    2.921083   13.255055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901977    0.726895   13.256269    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402784    2.577391   14.081910    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558008    0.363041   14.096446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092047    2.223252   14.899868    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259656    0.016523   14.945013    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781250    1.839504   15.741135    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579494    4.045762   15.759149    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490410    1.448671   16.563364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318386    3.648262   16.536412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189456    1.077424   17.474708    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992396    3.285949   17.523822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897533    0.720166   18.214960    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683662    2.943033   18.209877    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568662    0.351173   19.022701    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378943    2.599989   19.021472    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903909    4.388921   10.092631    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664110    6.550283   10.062919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194971    8.417445   10.803966    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390923    6.211989   10.786715    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.823843    8.075337   11.547683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080444    5.859525   11.547531    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.512697    7.708184   12.445821    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736449    5.509521   12.461975    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319332    7.295284   13.243886    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502903    5.117874   13.262771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.005492    6.945899   14.086184    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186496    4.753395   14.097115    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647895    6.581805   14.921621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.844530    4.413880   14.915222    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380799    6.217975   15.747126    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.200921    8.439534   15.758855    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099616    5.840945   16.536146    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911707    8.036314   16.542973    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784131    5.509124   17.460883    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586187    7.660454   17.458576    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482026    5.155848   18.204885    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273822    7.318694   18.199104    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.137027    4.820766   18.936921    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.938768    6.965241   18.915364    ( 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 11:54:13  -138.777866  -2.17
iter:   2 11:55:29  -138.639110  -2.39  -2.25
iter:   3 11:56:38  -138.657380c -2.96  -2.38
iter:   4 11:57:44  -137.888051  -3.48  -2.30
iter:   5 11:58:52  -137.868662  -4.24  -2.92
iter:   6 12:00:03  -137.864473c -4.39  -3.09
iter:   7 12:01:14  -137.860559c -4.58  -3.19
iter:   8 12:02:23  -137.860047c -4.85  -3.34
iter:   9 12:03:38  -137.859174c -5.10  -3.44
iter:  10 12:04:51  -137.868839c -5.09  -3.55
iter:  11 12:06:12  -137.858980c -5.36  -3.26
iter:  12 12:07:23  -137.858919c -5.84  -3.79
iter:  13 12:08:33  -137.858824c -6.04  -3.88
iter:  14 12:09:58  -137.858862c -5.89  -3.98
iter:  15 12:11:15  -137.858621c -6.46  -4.14c
iter:  16 12:12:18  -137.858751c -6.58  -4.23c
iter:  17 12:13:32  -137.858627c -6.81  -4.25c
iter:  18 12:14:34  -137.858694c -6.98  -4.13c
iter:  19 12:16:02  -137.858675c -7.00  -4.37c
iter:  20 12:17:14  -137.858674c -7.39  -4.49c
iter:  21 12:18:15  -137.858683c -7.35  -4.57c
iter:  22 12:19:12  -137.858723c -7.52c -4.67c

Converged after 22 iterations.

Dipole moment: (-158.830391, 0.533098, -0.042528) |e|*Ang

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

Kinetic:       -238.387799
Potential:      +34.424612
External:        +0.000000
XC:             +70.856557
Entropy (-ST):   -2.606287
Local:           -3.448950
--------------------------
Free energy:   -139.161866
Extrapolated:  -137.858723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43206    1.45879
  0   358     -0.40138    1.32957
  0   359     -0.38415    1.25074
  0   360     -0.36452    1.15677

  1   357     -0.36800    1.17369
  1   358     -0.35406    1.10536
  1   359     -0.33945    1.03268
  1   360     -0.32787    0.97484


Fermi level: -0.33291

No gap

Forces in eV/Ang:
  0 Pd    0.01356   -0.03531   -0.00693
  1 Au    0.00624   -0.01624   -0.00297
  2 Pd    0.00869   -0.00787    0.00492
  3 Pd   -0.01820    0.00200   -0.01192
  4 Pd    0.02549   -0.02927   -0.03105
  5 Pd    0.00730   -0.02277   -0.01985
  6 Pd   -0.00606   -0.01334    0.05393
  7 Pd   -0.01067    0.00586    0.04341
  8 Au   -0.02703    0.01271   -0.00191
  9 Pd   -0.01579    0.01616   -0.01359
 10 Pd   -0.01998   -0.00912   -0.04211
 11 Pd    0.01313    0.03390   -0.04015
 12 Pd   -0.03088   -0.01004    0.07887
 13 Au    0.02530    0.00925    0.07094
 14 Pd    0.03738   -0.00710    0.04358
 15 Au    0.05268   -0.04428   -0.00103
 16 Pd    0.01189   -0.00186   -0.01442
 17 Pd   -0.00475   -0.02268   -0.02916
 18 Pd   -0.00485    0.00933    0.01754
 19 Au   -0.03524    0.02122    0.04330
 20 Pd    0.02494   -0.00048    0.00120
 21 Pd    0.03131   -0.03405    0.04572
 22 Au    0.00605    0.00932    0.00927
 23 Au   -0.01193    0.01264    0.00773
 24 Pd    0.02101   -0.03165   -0.03391
 25 Pd    0.02435    0.01779    0.02279
 26 Pd   -0.02697    0.02402   -0.03784
 27 Pd   -0.04097    0.03559    0.00151
 28 Pd    0.05548   -0.02283   -0.02249
 29 Pd   -0.00371    0.00806   -0.03132
 30 Au   -0.00170    0.03098    0.01481
 31 Pd   -0.01232   -0.00227    0.06811
 32 Au   -0.05000    0.05881   -0.01549
 33 Pd   -0.01790    0.00185   -0.01628
 34 Pd   -0.02326    0.03541   -0.06329
 35 Pd   -0.00909   -0.02693   -0.07842
 36 Pd    0.01028    0.01768    0.08209
 37 Pd    0.02965   -0.03966    0.06746
 38 Pd    0.02958   -0.01435    0.01486
 39 Au    0.01255   -0.03858   -0.00185
 40 Pd   -0.00210   -0.01105   -0.06443
 41 Pd    0.01054    0.02295   -0.05312
 42 Pd    0.00010   -0.02231    0.01886
 43 Pd   -0.01916    0.03986   -0.00548
 44 Pd   -0.01263   -0.01549   -0.01325
 45 Pd   -0.00859    0.03370   -0.04050
 46 Pd   -0.02499    0.01951   -0.00112
 47 Pd   -0.01890    0.00361    0.00266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322999   -0.024495   10.071416    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096729    2.196428    9.985395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593434    4.039709   10.809329    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800669    1.820901   10.805317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255120    3.692671   11.555092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473786    1.493527   11.515769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930687    3.319899   12.468047    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160923    1.143977   12.452497    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687363    2.923063   13.253964    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898532    0.728216   13.252719    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399507    2.576370   14.073737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557926    0.368531   14.088225    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091116    2.221874   14.913314    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264128    0.017175   14.956909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784278    1.841256   15.748682    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585050    4.039956   15.760533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493139    1.447438   16.563978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321586    3.640451   16.530271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190090    1.076099   17.488704    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989888    3.286794   17.546638    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901942    0.718803   18.218193    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689427    2.938859   18.219387    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.567779    0.351921   19.024845    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375021    2.606453   19.022246    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910933    4.381403   10.097072    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667310    6.547250   10.071615    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191618    8.419788   10.795488    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386456    6.216079   10.782886    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826649    8.073871   11.532838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078369    5.861020   11.531254    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.509078    7.715367   12.452529    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732736    5.510515   12.475839    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.313244    7.302175   13.239774    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500677    5.119041   13.259553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.003006    6.950561   14.074458    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185328    4.750893   14.084248    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650738    6.582163   14.933464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848047    4.407316   14.928394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385060    6.216781   15.747908    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.202976    8.435353   15.758475    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102798    5.836273   16.521252    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918316    8.038091   16.533425    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786603    5.505182   17.474235    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586232    7.663809   17.468058    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479017    5.154526   18.205385    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271241    7.324068   18.193989    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.127423    4.830562   18.928999    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931367    6.966505   18.905231    ( 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 12:20:36  -138.123631  -2.57
iter:   2 12:21:34  -138.038791  -2.94  -2.54
iter:   3 12:22:31  -137.932012c -3.66  -2.69
iter:   4 12:23:28  -137.893552c -4.17  -2.86
iter:   5 12:24:34  -137.880093c -4.65  -3.05
iter:   6 12:26:00  -137.878306c -4.82  -3.31
iter:   7 12:27:32  -137.877035c -4.98  -3.44
iter:   8 12:28:53  -137.876541c -5.22  -3.57
iter:   9 12:30:10  -137.877138c -5.49  -3.68
iter:  10 12:31:42  -137.877119c -5.63  -3.81
iter:  11 12:33:00  -137.876797c -5.85  -3.60
iter:  12 12:34:41  -137.876538c -6.06  -3.82
iter:  13 12:36:00  -137.876428c -6.44  -4.05c
iter:  14 12:37:14  -137.876474c -6.49  -4.15c
iter:  15 12:38:48  -137.876432c -6.41  -4.28c
iter:  16 12:40:49  -137.876256c -6.97  -4.44c
iter:  17 12:42:09  -137.876398c -7.15  -4.36c
iter:  18 12:43:27  -137.876359c -7.44c -4.42c

Converged after 18 iterations.

Dipole moment: (-158.339588, 1.029025, -0.040854) |e|*Ang

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

Kinetic:       -239.644497
Potential:      +35.432214
External:        +0.000000
XC:             +71.083868
Entropy (-ST):   -2.599905
Local:           -3.447991
--------------------------
Free energy:   -139.176312
Extrapolated:  -137.876359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43662    1.45492
  0   358     -0.40636    1.32708
  0   359     -0.38859    1.24560
  0   360     -0.36832    1.14826

  1   357     -0.37414    1.17659
  1   358     -0.36013    1.10798
  1   359     -0.34256    1.02056
  1   360     -0.33434    0.97950


Fermi level: -0.33844

No gap

Forces in eV/Ang:
  0 Pd   -0.01638   -0.00477   -0.03025
  1 Au   -0.01186   -0.01272    0.01039
  2 Pd    0.00365   -0.01091    0.00971
  3 Pd    0.00439   -0.00847    0.00728
  4 Pd    0.01101   -0.01367   -0.01920
  5 Pd    0.00079   -0.01315   -0.00195
  6 Pd    0.01843   -0.01222    0.01804
  7 Pd    0.00461    0.00816    0.01237
  8 Au   -0.02070   -0.00243   -0.01531
  9 Pd   -0.00015    0.02196   -0.00845
 10 Pd   -0.00697   -0.01265   -0.03106
 11 Pd    0.01285    0.02105   -0.01539
 12 Pd   -0.00694   -0.01411    0.04432
 13 Au   -0.00738    0.01033    0.03812
 14 Pd    0.00686   -0.02557    0.03120
 15 Au    0.03747   -0.00851    0.00688
 16 Pd    0.00863    0.00186   -0.00939
 17 Pd   -0.01746    0.01443   -0.00220
 18 Pd    0.00401    0.01869    0.00637
 19 Au   -0.00544    0.00913    0.01800
 20 Pd   -0.00016    0.01208   -0.02028
 21 Pd   -0.01531   -0.00521    0.01521
 22 Au    0.00899   -0.00808    0.00238
 23 Au    0.01729   -0.00273    0.00971
 24 Pd    0.00901   -0.00032   -0.02215
 25 Pd    0.01001    0.01411    0.00754
 26 Pd    0.00982    0.00312   -0.00773
 27 Pd   -0.01147    0.00215    0.02072
 28 Pd    0.01928   -0.00762   -0.00636
 29 Pd   -0.00394    0.01018   -0.00560
 30 Au    0.00070   -0.00407    0.02052
 31 Pd    0.00167   -0.00998    0.00838
 32 Au   -0.02138    0.01210   -0.02579
 33 Pd   -0.00860    0.00855   -0.01247
 34 Pd   -0.01001    0.00672   -0.03595
 35 Pd   -0.01159    0.00186   -0.05200
 36 Pd    0.00609    0.00383    0.04181
 37 Pd    0.01644   -0.00685    0.03205
 38 Pd    0.00703   -0.03230    0.00769
 39 Au    0.03370    0.00072    0.00671
 40 Pd   -0.00880    0.00244   -0.00965
 41 Pd   -0.02292    0.00878   -0.00793
 42 Pd   -0.00691   -0.01379   -0.00422
 43 Pd   -0.01442    0.01301   -0.01225
 44 Pd   -0.01139    0.00972   -0.02818
 45 Pd   -0.00779    0.01585   -0.02859
 46 Pd   -0.00767    0.00685    0.00751
 47 Pd    0.00143   -0.00400    0.00091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323741   -0.027427   10.069986    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096682    2.194246    9.985927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594527    4.038139   10.810112    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800670    1.819457   10.804673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256437    3.691374   11.546806    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473472    1.492366   11.509215    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931214    3.318308   12.472073    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160229    1.145744   12.456114    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683883    2.923522   13.251886    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897214    0.731186   13.250521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397253    2.574553   14.066874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559368    0.372924   14.083304    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090925    2.219312   14.923485    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265173    0.017771   14.964694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785506    1.839187   15.755071    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590736    4.037081   15.761715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494946    1.447540   16.563829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320822    3.639432   16.528283    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191133    1.077973   17.495302    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989138    3.287723   17.557765    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903215    0.720030   18.216992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689013    2.937193   18.224334    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568495    0.350957   19.025726    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375944    2.608545   19.023544    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914651    4.378919   10.096997    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669328    6.547208   10.075492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192340    8.420679   10.791641    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384123    6.217039   10.783876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828745    8.072948   11.526000    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077116    5.862702   11.524039    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.508154    7.717316   12.458935    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731749    5.509416   12.481265    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.308461    7.305741   13.235688    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498814    5.120782   13.257042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000977    6.952630   14.066067    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183394    4.751085   14.073551    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652882    6.582336   14.941902    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851324    4.404348   14.936973    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387218    6.212848   15.748357    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.207480    8.434572   15.758505    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103100    5.834806   16.515140    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917897    8.039393   16.529856    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786661    5.502084   17.479029    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584778    7.665927   17.470809    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476446    5.155695   18.202342    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269214    7.327671   18.189026    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.122781    4.835316   18.926617    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928853    6.966383   18.900788    ( 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 12:45:30  -137.937722  -3.10
iter:   2 12:47:10  -137.913776  -3.58  -2.89
iter:   3 12:48:44  -137.893894c -4.26  -3.03
iter:   4 12:50:09  -137.888829c -4.71  -3.13
iter:   5 12:51:29  -137.881911c -5.21  -3.29
iter:   6 12:52:58  -137.881469c -5.43  -3.59
iter:   7 12:54:38  -137.880971c -5.46  -3.70
iter:   8 12:56:00  -137.880921c -5.74  -3.90
iter:   9 12:57:17  -137.881124c -6.13  -3.99
iter:  10 12:58:56  -137.881597c -6.20  -4.10c
iter:  11 13:00:50  -137.880906c -6.51  -3.94
iter:  12 13:02:16  -137.881127c -6.48  -4.11c
iter:  13 13:03:25  -137.881067c -6.91  -4.38c
iter:  14 13:04:30  -137.881050c -7.11  -4.50c
iter:  15 13:05:40  -137.880985c -7.05  -4.62c
iter:  16 13:06:49  -137.880978c -7.59c -4.79c

Converged after 16 iterations.

Dipole moment: (-158.060616, 1.302454, -0.040678) |e|*Ang

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

Kinetic:       -240.280394
Potential:      +35.955622
External:        +0.000000
XC:             +71.190393
Entropy (-ST):   -2.597580
Local:           -3.447810
--------------------------
Free energy:   -139.179768
Extrapolated:  -137.880978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43791    1.45420
  0   358     -0.40795    1.32767
  0   359     -0.38993    1.24501
  0   360     -0.36958    1.14729

  1   357     -0.37643    1.18058
  1   358     -0.36129    1.10647
  1   359     -0.34286    1.01475
  1   360     -0.33585    0.97969


Fermi level: -0.33991

No gap

Forces in eV/Ang:
  0 Pd   -0.02070    0.00081   -0.00408
  1 Au   -0.00487   -0.00448    0.01600
  2 Pd   -0.00270   -0.00413    0.00429
  3 Pd    0.00080   -0.00288   -0.00133
  4 Pd    0.00695   -0.00582   -0.00325
  5 Pd    0.00623   -0.01337    0.00895
  6 Pd    0.00392    0.00385    0.00545
  7 Pd    0.00436    0.00275   -0.00230
  8 Au   -0.00126    0.00103    0.01420
  9 Pd    0.00351    0.00002    0.00923
 10 Pd    0.00880    0.00463   -0.01455
 11 Pd   -0.00606   -0.00246    0.00712
 12 Pd   -0.00370    0.01816    0.00686
 13 Au    0.00035    0.00108    0.01365
 14 Pd    0.01428   -0.00094   -0.00620
 15 Au   -0.00230   -0.01120   -0.01522
 16 Pd   -0.00528    0.00262    0.00150
 17 Pd    0.00713    0.01563   -0.00691
 18 Pd    0.00405    0.01851   -0.00347
 19 Au   -0.01255    0.01793   -0.00355
 20 Pd    0.00210   -0.00018    0.00098
 21 Pd   -0.00008    0.00002    0.00733
 22 Au    0.00290   -0.00823   -0.00205
 23 Au    0.00917   -0.00271    0.00719
 24 Pd   -0.00235    0.00396   -0.00040
 25 Pd    0.00595    0.00484    0.01497
 26 Pd    0.00712   -0.00053    0.00293
 27 Pd   -0.00327   -0.00342    0.01248
 28 Pd    0.00941   -0.00724    0.01265
 29 Pd    0.01004   -0.00407    0.00775
 30 Au   -0.00652   -0.00711   -0.00267
 31 Pd   -0.00123    0.00008   -0.00684
 32 Au    0.00819    0.00574    0.00403
 33 Pd   -0.00585   -0.00891    0.00502
 34 Pd    0.00654   -0.00493   -0.00852
 35 Pd    0.00687   -0.00960   -0.00965
 36 Pd   -0.01567   -0.00185    0.00844
 37 Pd   -0.00595    0.00435    0.00242
 38 Pd    0.01135   -0.00407   -0.02077
 39 Au    0.00677   -0.00858   -0.02025
 40 Pd   -0.00538   -0.00447   -0.00607
 41 Pd   -0.00632   -0.00505   -0.00218
 42 Pd   -0.01208    0.00170   -0.01765
 43 Pd   -0.01730    0.00172   -0.01180
 44 Pd   -0.00340    0.00484   -0.00692
 45 Pd    0.00269    0.00182   -0.01207
 46 Pd   -0.00438    0.00841   -0.00003
 47 Pd    0.00303    0.00107   -0.00284

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.213    36.212   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.180   125.180   1.1% |
Hamiltonian:                                26.048     0.093   0.0% |
 Atomic:                                     8.707     7.225   0.1% |
  XC Correction:                             1.483     1.483   0.0% |
 Calculate atomic Hamiltonians:             10.954    10.954   0.1% |
 Communicate:                                0.078     0.078   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 6.164     6.164   0.1% |
LCAO initialization:                       129.676     0.317   0.0% |
 LCAO eigensolver:                           8.652     0.002   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 2.654     2.654   0.0% |
  Orbital Layouts:                           0.501     0.501   0.0% |
  Potential matrix:                          5.360     5.360   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             119.443   119.443   1.0% |
 Set positions (LCAO WFS):                   1.264     0.353   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.611     0.611   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.799     0.799   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               11066.043   603.104   5.3% |-|
 Davidson:                                9055.190  1733.549  15.2% |-----|
  Apply H:                                 962.234   946.315   8.3% |--|
   HMM T:                                   15.919    15.919   0.1% |
  Subspace diag:                          1517.783     0.041   0.0% |
   calc_h_matrix:                         1135.452   254.385   2.2% ||
    Apply H:                               881.067   865.194   7.6% |--|
     HMM T:                                 15.873    15.873   0.1% |
   diagonalize:                             35.875    35.875   0.3% |
   rotate_psi:                             346.415   346.415   3.0% ||
  calc. matrices:                         3288.452  1551.659  13.6% |----|
   Apply H:                               1736.793  1706.221  14.9% |-----|
    HMM T:                                  30.572    30.572   0.3% |
  diagonalize:                             846.952   846.952   7.4% |--|
  rotate_psi:                              706.220   706.220   6.2% |-|
 Density:                                  871.443     0.008   0.0% |
  Atomic density matrices:                   3.089     3.089   0.0% |
  Mix:                                     338.513   338.513   3.0% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          529.683   529.676   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              502.900     2.277   0.0% |
  Atomic:                                   93.339    62.488   0.5% |
   XC Correction:                           30.851    30.851   0.3% |
  Calculate atomic Hamiltonians:           273.332   273.332   2.4% ||
  Communicate:                               1.161     1.161   0.0% |
  Poisson:                                   1.191     1.191   0.0% |
  XC 3D grid:                              131.600   131.600   1.2% |
 Orthonormalize:                            33.407     0.003   0.0% |
  calc_s_matrix:                             5.189     5.189   0.0% |
  inverse-cholesky:                          1.365     1.365   0.0% |
  projections:                              19.304    19.304   0.2% |
  rotate_psi_s:                              7.547     7.547   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.095    52.095   0.5% |
-------------------------------------------------------------------
Total:                                             11436.088 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 13:07:11 2023
