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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 10:23:57 2023
Arch:   x86_64
Pid:    57040
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: 224.53 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    Au                 
                         Pd             Pd        
                   Pd             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 10:27:40  -178.498808
iter:   2 10:28:51  -166.682903  -1.30  -1.20
iter:   3 10:30:03  -168.373028  -1.50  -1.27
iter:   4 10:31:14  -185.479494  -1.00  -1.27
iter:   5 10:32:20  -161.212579  -0.64  -1.27
iter:   6 10:33:15  -146.899612  -1.68  -1.67
iter:   7 10:34:16  -140.606451  -1.69  -1.78
iter:   8 10:35:16  -140.295878  -2.41  -1.81
iter:   9 10:36:17  -139.851588  -2.15  -1.89
iter:  10 10:37:13  -138.098679  -2.35  -1.97
iter:  11 10:38:13  -137.926159  -2.82  -2.13
iter:  12 10:39:14  -137.867611c -3.20  -2.18
iter:  13 10:40:14  -137.690910c -3.19  -2.21
iter:  14 10:41:15  -137.619955c -2.89  -2.28
iter:  15 10:42:10  -137.839576c -3.35  -2.38
iter:  16 10:43:11  -137.606718c -3.90  -2.30
iter:  17 10:44:13  -137.574357c -3.96  -2.46
iter:  18 10:45:31  -137.558003c -3.38  -2.54
iter:  19 10:46:48  -137.559960c -4.02  -2.74
iter:  20 10:48:05  -137.552369c -4.35  -2.81
iter:  21 10:49:23  -137.565947c -4.20  -2.90
iter:  22 10:50:39  -137.585578c -4.34  -2.92
iter:  23 10:51:55  -137.541392c -4.46  -2.87
iter:  24 10:53:12  -137.540164c -5.12  -3.28
iter:  25 10:54:29  -137.538831c -5.22  -3.38
iter:  26 10:55:47  -137.538262c -5.19  -3.52
iter:  27 10:57:04  -137.538010c -5.62  -3.58
iter:  28 10:58:21  -137.539979c -5.76  -3.59
iter:  29 10:59:40  -137.537493c -6.07  -3.53
iter:  30 11:00:57  -137.537271c -6.03  -3.77
iter:  31 11:02:14  -137.537135c -6.04  -3.96
iter:  32 11:03:31  -137.537116c -6.77  -4.12c
iter:  33 11:04:47  -137.537048c -6.97  -4.19c
iter:  34 11:06:04  -137.537463c -6.92  -4.20c
iter:  35 11:07:20  -137.537062c -7.20  -4.04c
iter:  36 11:08:36  -137.537087c -7.16  -4.30c
iter:  37 11:09:53  -137.537109c -7.54c -4.38c

Converged after 37 iterations.

Dipole moment: (-156.519718, 0.813132, -0.007652) |e|*Ang

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

Kinetic:       -224.582080
Potential:      +22.293478
External:        +0.000000
XC:             +69.538214
Entropy (-ST):   -2.636959
Local:           -3.468242
--------------------------
Free energy:   -138.855588
Extrapolated:  -137.537109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40500    1.50440
  0   358     -0.38535    1.42757
  0   359     -0.36652    1.34768
  0   360     -0.31983    1.12862

  1   357     -0.33890    1.22100
  1   358     -0.33248    1.19021
  1   359     -0.30654    1.06282
  1   360     -0.28413    0.95089


Fermi level: -0.29396

No gap

Forces in eV/Ang:
  0 Pd   -0.15339   -0.09961    0.33733
  1 Au   -0.06968    0.17490   -0.10649
  2 Pd   -0.05326    0.03780    0.13667
  3 Pd    0.29169    0.14598   -0.01479
  4 Pd   -0.10719    0.17277   -0.35477
  5 Pd   -0.11149   -0.03937   -0.35416
  6 Pd    0.03620    0.40142   -0.12295
  7 Pd   -0.43904    0.10079   -0.16921
  8 Pd    0.01196    0.12574   -0.02527
  9 Au    0.44570    0.15210    0.10060
 10 Au   -0.22193    0.03436   -0.02577
 11 Pd    0.11239   -0.10342   -0.04157
 12 Au   -0.01113    0.00645   -0.05924
 13 Pd   -0.15993   -0.22918    0.08025
 14 Pd    0.13748    0.06343   -0.13921
 15 Pd   -0.04812    0.22586   -0.11213
 16 Pd    0.23044   -0.05881    0.12446
 17 Pd   -0.13078    0.10946    0.25761
 18 Pd   -0.11436   -0.24125    0.38657
 19 Au   -0.08412    0.05669    0.76456
 20 Pd   -0.14132    0.00167    0.05583
 21 Au    0.11511    0.07190    0.44777
 22 Pd    0.08484    0.05054   -0.22166
 23 Pd    0.00016    0.04699   -0.43214
 24 Pd    0.12787    0.03875    0.43140
 25 Pd    0.07893   -0.06980    0.50448
 26 Au    0.16814   -0.29998   -0.71074
 27 Pd   -0.16089   -0.14422   -0.02360
 28 Pd    0.25355   -0.09267   -0.31460
 29 Pd    0.13484   -0.17768   -0.30926
 30 Pd   -0.25319    0.01586   -0.11848
 31 Pd   -0.04646    0.05242   -0.05065
 32 Au   -0.21524   -0.36097    0.23201
 33 Pd   -0.12838   -0.01262   -0.02883
 34 Pd    0.19297   -0.26822    0.03771
 35 Pd    0.10132    0.16058    0.06798
 36 Pd    0.07685   -0.08872   -0.18789
 37 Pd    0.16474    0.23376   -0.29667
 38 Pd   -0.10026    0.01359    0.13687
 39 Pd   -0.17513   -0.11905    0.25332
 40 Pd   -0.15075   -0.12266   -0.12179
 41 Au    0.17415    0.03387   -0.11531
 42 Pd    0.22861   -0.01284    0.19253
 43 Pd    0.25868   -0.04882    0.24414
 44 Pd    0.12352    0.07287   -0.14028
 45 Pd   -0.18864   -0.00795   -0.15847
 46 Pd   -0.19549    0.05409   -0.30294
 47 Au   -0.08950   -0.05723    0.25222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265547   -0.009961   10.033733    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069104    2.216135    9.989351    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582781    4.034629   10.833054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822089    1.846802   10.817908    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270167    3.681685   11.603296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474551    1.461826   11.603357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977285    3.338109   12.445864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134575    1.109401   12.441239    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691710    2.944101   13.275019    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.939898    0.748091   13.287607    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361100    2.568522   14.094357    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599345    0.356098   14.092776    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074959    2.199290   14.910395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264893   -0.022918   14.924345    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806669    1.838547   15.721786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583295    4.053435   15.724494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508744    1.459883   16.567539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267808    3.675354   16.580854    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167043    1.075198   17.413136    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965253    3.303637   17.450936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881196    0.733049   18.199450    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702024    2.938717   18.238643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596591    0.371495   18.991086    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383309    2.569785   18.970038    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884045    4.401165   10.043140    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674337    6.588955   10.050448    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.195293    8.398142   10.748312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367203    6.215072   10.817027    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896613    8.052431   11.607313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089556    5.845285   11.607847    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538718    7.696844   12.446312    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764206    5.501855   12.453095    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.259362    7.292720   13.300747    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472861    5.128909   13.274663    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992962    6.935554   14.100705    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188611    4.779789   14.103731    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674129    6.587063   14.897531    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887732    4.420666   14.886653    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373267    6.230853   15.749394    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160966    8.416234   15.761039    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060997    5.850787   16.542914    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888673    8.065085   16.543562    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791712    5.495328   17.393732    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589905    7.690376   17.398893    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498051    5.137458   18.179838    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262022    7.328022   18.178019    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158930    4.769140   18.982959    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964715    6.956653   19.038475    ( 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 11:12:17  -145.185577  -1.34
iter:   2 11:13:40  -154.188381  -1.49  -1.85
iter:   3 11:14:58  -143.801055  -1.76  -1.70
iter:   4 11:16:12  -138.807017  -2.56  -1.90
iter:   5 11:17:25  -138.248268  -2.78  -2.30
iter:   6 11:18:39  -138.010747  -3.31  -2.40
iter:   7 11:19:52  -137.953734c -3.43  -2.57
iter:   8 11:21:07  -137.930072c -3.62  -2.67
iter:   9 11:22:22  -137.919642c -3.83  -2.76
iter:  10 11:23:49  -137.893082c -4.36  -2.84
iter:  11 11:25:17  -137.889289c -4.64  -3.02
iter:  12 11:26:41  -137.886808c -4.35  -3.11
iter:  13 11:28:00  -137.887384c -4.85  -3.31
iter:  14 11:29:25  -137.888232c -5.07  -3.37
iter:  15 11:30:50  -137.889552c -5.21  -3.48
iter:  16 11:32:17  -137.886879c -5.29  -3.30
iter:  17 11:33:42  -137.886016c -5.39  -3.61
iter:  18 11:35:09  -137.885596c -5.59  -3.73
iter:  19 11:36:37  -137.885465c -6.18  -3.87
iter:  20 11:38:06  -137.885260c -6.22  -3.95
iter:  21 11:39:32  -137.885546c -6.27  -4.09c
iter:  22 11:40:58  -137.885079c -6.67  -4.04c
iter:  23 11:42:24  -137.885195c -6.89  -4.14c
iter:  24 11:43:51  -137.885243c -6.77  -4.28c
iter:  25 11:45:18  -137.885352c -6.97  -4.41c
iter:  26 11:46:48  -137.885298c -7.19  -4.54c
iter:  27 11:48:14  -137.885378c -7.37  -4.60c
iter:  28 11:49:41  -137.885276c -7.60c -4.63c

Converged after 28 iterations.

Dipole moment: (-155.218729, 2.595368, -0.005863) |e|*Ang

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

Kinetic:       -237.703401
Potential:      +33.853710
External:        +0.000000
XC:             +70.752068
Entropy (-ST):   -2.634407
Local:           -3.470449
--------------------------
Free energy:   -139.202480
Extrapolated:  -137.885276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41417    1.50080
  0   358     -0.39350    1.41942
  0   359     -0.37517    1.34114
  0   360     -0.33059    1.13167

  1   357     -0.34475    1.20049
  1   358     -0.33830    1.16937
  1   359     -0.31774    1.06808
  1   360     -0.29385    0.94879


Fermi level: -0.30410

No gap

Forces in eV/Ang:
  0 Pd   -0.04616   -0.07200    0.16627
  1 Au    0.02262    0.01571    0.02115
  2 Pd    0.00791   -0.01361    0.05152
  3 Pd    0.03931   -0.01315   -0.02236
  4 Pd   -0.07656    0.09304   -0.15858
  5 Pd   -0.10272    0.04725   -0.20786
  6 Pd   -0.08199   -0.00285   -0.00282
  7 Pd    0.04173   -0.03284   -0.03908
  8 Pd    0.03020    0.07823   -0.03410
  9 Au   -0.11160   -0.18568   -0.20106
 10 Au   -0.00156    0.04872   -0.01574
 11 Pd    0.10885   -0.04150   -0.06608
 12 Au   -0.02463    0.03053    0.09794
 13 Pd   -0.04535   -0.02252    0.01394
 14 Pd    0.03779    0.17224    0.15611
 15 Pd   -0.05504    0.02018    0.05186
 16 Pd    0.06543    0.01978   -0.03834
 17 Pd    0.02419   -0.07899   -0.10126
 18 Pd    0.00457   -0.03933    0.18993
 19 Au    0.06058   -0.04487    0.27444
 20 Pd   -0.00083   -0.01909   -0.00058
 21 Au   -0.01370    0.03547    0.16211
 22 Pd    0.01904   -0.01875   -0.14067
 23 Pd    0.03258    0.02843   -0.15385
 24 Pd    0.11565    0.01775    0.15311
 25 Pd    0.04316   -0.07765    0.19776
 26 Au    0.09963   -0.07702   -0.14508
 27 Pd   -0.01034   -0.03303    0.00963
 28 Pd   -0.05530    0.00836   -0.20781
 29 Pd   -0.05137    0.07858   -0.18902
 30 Pd   -0.04238    0.02515    0.06418
 31 Pd    0.00561    0.07398    0.03376
 32 Au    0.09224    0.15789   -0.14575
 33 Pd   -0.04093   -0.03551   -0.02738
 34 Pd   -0.01191    0.03306   -0.08578
 35 Pd   -0.02603   -0.09112    0.00919
 36 Pd    0.05990   -0.00501   -0.01906
 37 Pd    0.02474   -0.03927    0.09807
 38 Pd   -0.08661   -0.05965    0.03824
 39 Pd   -0.01381    0.01782    0.01391
 40 Pd    0.09340   -0.03654   -0.00406
 41 Au    0.03687   -0.08285    0.02644
 42 Pd    0.05021    0.02086    0.10249
 43 Pd    0.03708   -0.05468    0.16999
 44 Pd   -0.01021    0.04747   -0.01775
 45 Pd   -0.01196   -0.01358    0.02510
 46 Pd   -0.15730    0.12480   -0.06200
 47 Au   -0.07395   -0.00425    0.00316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.256850   -0.020689   10.060688    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070424    2.221587    9.989744    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582655    4.033752   10.842059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.832767    1.848178   10.814904    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258733    3.696445   11.576916    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459866    1.466739   11.571031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968108    3.345920   12.443026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130701    1.107479   12.433077    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695604    2.956115   13.270383    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.935459    0.728731   13.265341    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.356402    2.575111   14.091931    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614789    0.348980   14.083942    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071755    2.203113   14.921033    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256161   -0.030296   14.927661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814031    1.860660   15.737833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575663    4.060464   15.728486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521335    1.461079   16.565432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268076    3.668028   16.573844    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165272    1.065541   17.443953    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970868    3.299364   17.499649    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878225    0.730775   18.200513    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702707    2.944466   18.267339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600616    0.370255   18.969576    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387251    2.574177   18.942658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900626    4.404098   10.070416    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681159    6.578149   10.084607    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.210754    8.382735   10.716333    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362684    6.208148   10.817713    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.895079    8.051559   11.575796    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086084    5.851176   11.578712    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528451    7.700206   12.451665    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763941    5.511864   12.456148    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266141    7.304476   13.287839    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465305    5.124359   13.270767    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995442    6.934102   14.091100    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187522    4.772034   14.106223    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682933    6.584654   14.891410    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894070    4.420668   14.892482    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360759    6.223917   15.756797    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155738    8.415970   15.767867    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069227    5.843877   16.539948    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896668    8.055757   16.544416    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802426    5.497589   17.410034    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599643    7.682773   17.424405    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499326    5.144678   18.174842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256745    7.326219   18.177835    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.135940    4.785328   18.969309    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.953955    6.954976   19.043981    ( 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 11:51:36  -140.819002  -1.88
iter:   2 11:52:53  -152.784292  -1.70  -2.04
iter:   3 11:54:10  -139.429282  -2.13  -1.72
iter:   4 11:55:24  -138.179003  -2.85  -2.23
iter:   5 11:56:34  -138.046408  -3.38  -2.62
iter:   6 11:57:37  -138.015264c -3.86  -2.76
iter:   7 11:58:38  -137.994069c -4.18  -2.88
iter:   8 11:59:41  -137.984447c -4.45  -3.00
iter:   9 12:00:42  -137.982841c -4.38  -3.15
iter:  10 12:01:39  -137.981462c -5.01  -3.29
iter:  11 12:02:41  -137.983277c -5.32  -3.36
iter:  12 12:03:42  -137.980057c -5.11  -3.36
iter:  13 12:04:44  -137.981529c -5.38  -3.51
iter:  14 12:05:45  -137.979786c -5.52  -3.61
iter:  15 12:06:42  -137.979763c -6.12  -3.68
iter:  16 12:07:43  -137.979604c -6.14  -3.81
iter:  17 12:08:44  -137.979851c -6.12  -3.76
iter:  18 12:09:46  -137.979332c -6.17  -3.94
iter:  19 12:10:54  -137.979638c -6.30  -4.07c
iter:  20 12:12:11  -137.979349c -6.92  -4.21c
iter:  21 12:13:31  -137.979480c -6.96  -4.27c
iter:  22 12:14:53  -137.979407c -7.19  -4.39c
iter:  23 12:16:14  -137.979568c -7.28  -4.45c
iter:  24 12:17:35  -137.979484c -7.61c -4.39c

Converged after 24 iterations.

Dipole moment: (-154.444871, 2.936192, -0.004638) |e|*Ang

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

Kinetic:       -240.269520
Potential:      +35.909941
External:        +0.000000
XC:             +71.136608
Entropy (-ST):   -2.624331
Local:           -3.444347
--------------------------
Free energy:   -139.291649
Extrapolated:  -137.979484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42023    1.49762
  0   358     -0.39687    1.40478
  0   359     -0.38100    1.33637
  0   360     -0.33883    1.13826

  1   357     -0.35094    1.19707
  1   358     -0.34332    1.16018
  1   359     -0.32452    1.06747
  1   360     -0.29870    0.93856


Fermi level: -0.31100

No gap

Forces in eV/Ang:
  0 Pd    0.01074   -0.05833    0.05992
  1 Au    0.04168   -0.03532    0.04211
  2 Pd    0.01676   -0.02151   -0.00849
  3 Pd   -0.05962   -0.02177   -0.03419
  4 Pd   -0.01884   -0.00322   -0.06171
  5 Pd   -0.01195    0.04072   -0.07360
  6 Pd   -0.06160   -0.05839    0.07028
  7 Pd    0.02384    0.04896    0.02430
  8 Pd   -0.07812   -0.06853    0.01268
  9 Au   -0.01454    0.03350   -0.00542
 10 Au    0.03234   -0.02193   -0.10752
 11 Pd   -0.07473    0.04972   -0.05117
 12 Au    0.06057   -0.06604    0.07584
 13 Pd    0.05756    0.02421    0.03421
 14 Pd   -0.00030   -0.00128    0.01095
 15 Pd   -0.00814   -0.03276    0.07622
 16 Pd   -0.02427   -0.01495   -0.08083
 17 Pd    0.07755   -0.03598   -0.09960
 18 Pd    0.04014   -0.00736    0.07979
 19 Au   -0.01173   -0.00170    0.14311
 20 Pd    0.04316   -0.04799    0.00112
 21 Au    0.01107    0.02049    0.09786
 22 Pd    0.00053   -0.01935   -0.07484
 23 Pd    0.01738    0.03922   -0.02765
 24 Pd    0.07785   -0.00692    0.04085
 25 Pd    0.03593   -0.05652    0.02983
 26 Au    0.00335    0.02365   -0.14611
 27 Pd    0.01761    0.02835    0.01026
 28 Pd   -0.04669    0.02395   -0.13220
 29 Pd   -0.04361    0.03546   -0.08973
 30 Pd    0.03272    0.02818    0.09959
 31 Pd   -0.05690    0.02801    0.12069
 32 Au    0.00808    0.00764   -0.05330
 33 Pd    0.05837    0.05877    0.00286
 34 Pd   -0.01740    0.02402   -0.05827
 35 Pd   -0.04019    0.02435   -0.06709
 36 Pd   -0.01221    0.00415    0.05930
 37 Pd   -0.03393   -0.02870    0.09449
 38 Pd    0.03387   -0.01002   -0.07745
 39 Pd    0.02107    0.03388   -0.04484
 40 Pd    0.06965   -0.02484   -0.00685
 41 Au    0.00412   -0.02123   -0.05664
 42 Pd   -0.00312    0.01641    0.07415
 43 Pd   -0.02926   -0.00639    0.08187
 44 Pd   -0.04317   -0.02002    0.02350
 45 Pd    0.04220    0.00486    0.03331
 46 Pd   -0.10507    0.08763   -0.01762
 47 Au   -0.04895    0.00937   -0.03583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.253413   -0.034285   10.083343    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076278    2.220369    9.994958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584519    4.030663   10.845803    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831300    1.846916   10.808684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250358    3.703656   11.554103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451062    1.474225   11.544043    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955853    3.344352   12.450724    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128721    1.114445   12.431647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686300    2.952542   13.270013    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.935318    0.726621   13.256072    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357117    2.575071   14.075496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611670    0.352139   14.072646    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078875    2.195439   14.935719    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259271   -0.031917   14.934569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.818248    1.870308   15.744942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570898    4.060702   15.739987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525149    1.458970   16.554177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278039    3.660793   16.559006    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169231    1.058398   17.471455    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970856    3.297809   17.546826    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881879    0.723051   18.201592    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.705534    2.950387   18.297023    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603102    0.367428   18.948082    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391365    2.581965   18.923581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919680    4.404681   10.091307    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689771    6.565028   10.107453    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.219149    8.377061   10.676221    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.361911    6.208024   10.819251    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889985    8.053793   11.541202    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079604    5.857157   11.551167    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526615    7.705736   12.466985    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755394    5.520474   12.474059    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.268307    7.307435   13.276849    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.469292    5.130647   13.269290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995661    6.934612   14.079148    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182243    4.773578   14.098363    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685557    6.583476   14.895627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893334    4.418593   14.905772    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359441    6.219702   15.750122    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155035    8.419639   15.766546    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081251    5.836422   16.536701    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.902086    8.049123   16.535792    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808426    5.500750   17.428996    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601791    7.678261   17.448766    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494806    5.145499   18.174874    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258891    7.326080   18.181122    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.109774    4.804974   18.958515    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.941758    6.955111   19.043369    ( 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 12:19:35  -138.823914  -2.12
iter:   2 12:20:58  -139.701928  -2.39  -2.28
iter:   3 12:22:19  -139.449548  -2.68  -2.19
iter:   4 12:23:40  -138.053377  -3.33  -2.19
iter:   5 12:25:02  -138.040139  -4.01  -2.98
iter:   6 12:26:24  -138.034222c -4.29  -3.06
iter:   7 12:27:44  -138.030588c -4.41  -3.16
iter:   8 12:29:06  -138.030205c -4.77  -3.33
iter:   9 12:30:26  -138.029099c -5.16  -3.43
iter:  10 12:31:48  -138.040962c -5.02  -3.51
iter:  11 12:33:10  -138.028535c -5.13  -3.22
iter:  12 12:34:31  -138.028506c -5.78  -3.78
iter:  13 12:35:54  -138.028323c -5.86  -3.87
iter:  14 12:37:19  -138.028262c -6.08  -4.07c
iter:  15 12:38:41  -138.028341c -6.27  -4.20c
iter:  16 12:40:01  -138.028196c -6.67  -4.28c
iter:  17 12:41:24  -138.028548c -6.84  -4.34c
iter:  18 12:42:44  -138.028295c -6.95  -4.20c
iter:  19 12:44:07  -138.028291c -7.08  -4.53c
iter:  20 12:45:29  -138.028295c -7.40  -4.68c
iter:  21 12:46:50  -138.028319c -7.63c -4.80c

Converged after 21 iterations.

Dipole moment: (-153.999877, 3.432880, -0.004202) |e|*Ang

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

Kinetic:       -242.181464
Potential:      +37.409891
External:        +0.000000
XC:             +71.490500
Entropy (-ST):   -2.612039
Local:           -3.441227
--------------------------
Free energy:   -139.334339
Extrapolated:  -138.028319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42878    1.49462
  0   358     -0.40447    1.39745
  0   359     -0.38844    1.32787
  0   360     -0.35046    1.14942

  1   357     -0.36018    1.19657
  1   358     -0.35158    1.15492
  1   359     -0.33373    1.06679
  1   360     -0.30651    0.93091


Fermi level: -0.32035

No gap

Forces in eV/Ang:
  0 Pd    0.04008   -0.02294   -0.02349
  1 Au    0.02985   -0.03612    0.02496
  2 Pd    0.00525   -0.01354    0.00342
  3 Pd   -0.08505   -0.02272   -0.03808
  4 Pd    0.04189   -0.04826   -0.00772
  5 Pd    0.03305   -0.00666    0.01725
  6 Pd   -0.03956   -0.02100    0.07068
  7 Pd    0.04317    0.02722    0.04679
  8 Pd   -0.04346   -0.01584    0.03697
  9 Au   -0.04028    0.02580    0.00363
 10 Au    0.00779   -0.01105   -0.06936
 11 Pd   -0.07478    0.04707   -0.03266
 12 Au    0.03731   -0.01331    0.04960
 13 Pd    0.04714    0.03748    0.03645
 14 Pd   -0.01363   -0.06133    0.03036
 15 Pd    0.04185   -0.06845    0.01496
 16 Pd   -0.03653    0.00175   -0.07142
 17 Pd    0.05417   -0.00068   -0.07424
 18 Pd    0.03075    0.01131   -0.00652
 19 Au   -0.01182    0.00349    0.04404
 20 Pd    0.06667   -0.00820   -0.01335
 21 Au   -0.02178   -0.02366    0.01637
 22 Pd   -0.01584   -0.00066   -0.00215
 23 Pd    0.00188    0.02105    0.03056
 24 Pd    0.01081   -0.02605   -0.00561
 25 Pd    0.02112   -0.02165   -0.04275
 26 Au   -0.04283    0.06025   -0.06672
 27 Pd    0.04348    0.04573   -0.01522
 28 Pd   -0.01355    0.02669   -0.03529
 29 Pd   -0.01364   -0.01155   -0.01671
 30 Pd    0.00793    0.03794    0.07919
 31 Pd   -0.03772   -0.03417    0.09636
 32 Au    0.02860    0.05118   -0.03204
 33 Pd    0.00013   -0.00111    0.02930
 34 Pd   -0.04972    0.03080   -0.01833
 35 Pd    0.01845    0.01178   -0.06418
 36 Pd   -0.02930    0.01733    0.09124
 37 Pd   -0.06346   -0.02751    0.08011
 38 Pd    0.08223    0.02002   -0.02637
 39 Pd    0.06008   -0.02904   -0.04639
 40 Pd    0.01609    0.00665   -0.02548
 41 Au   -0.03413    0.00598   -0.07452
 42 Pd   -0.05203   -0.00709    0.04653
 43 Pd   -0.01302    0.01778   -0.01646
 44 Pd   -0.02796   -0.02556    0.00686
 45 Pd    0.01732    0.01986   -0.01681
 46 Pd   -0.03288    0.02206    0.02114
 47 Au    0.00567    0.00950   -0.03621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.256376   -0.042550   10.090469    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081828    2.216335    9.999481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585574    4.028008   10.848790    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821606    1.844018   10.801527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252013    3.701468   11.542786    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450928    1.475852   11.534167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946169    3.343043   12.461518    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132642    1.119758   12.436066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678719    2.951532   13.274167    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.930037    0.726987   13.251135    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357231    2.574614   14.061637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603316    0.358020   14.064037    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085186    2.192307   14.947536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264805   -0.028797   14.941848    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.818815    1.867852   15.752926    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574124    4.053006   15.745257    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523480    1.458746   16.541665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287621    3.658013   16.544741    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173885    1.056251   17.482743    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969935    3.297364   17.573204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891067    0.719682   18.200326    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.703624    2.949666   18.311740    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602344    0.366544   18.938817    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393230    2.587485   18.918062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.928594    4.401825   10.100624    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695928    6.557100   10.113413    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218084    8.380914   10.651134    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366604    6.212856   10.817643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887135    8.057643   11.522542    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075886    5.857635   11.537133    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525228    7.712758   12.482053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748049    5.519603   12.491874    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.273301    7.316134   13.268309    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468945    5.131370   13.272236    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989748    6.938170   14.072339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183438    4.774703   14.088249    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683714    6.584993   14.907712    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885850    4.414808   14.920192    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368148    6.220344   15.746257    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161850    8.416380   15.761454    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087360    5.834201   16.531788    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.900355    8.046952   16.523508    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804932    5.500896   17.442781    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602503    7.678311   17.456875    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490331    5.143468   18.174802    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260625    7.328439   18.179354    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.095031    4.815356   18.956072    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.937711    6.956068   19.039627    ( 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 12:48:52  -138.222133  -2.49
iter:   2 12:50:14  -138.480770  -3.06  -2.63
iter:   3 12:51:34  -138.430272c -3.28  -2.45
iter:   4 12:52:54  -138.057330  -3.94  -2.44
iter:   5 12:54:14  -138.055124  -4.49  -3.20
iter:   6 12:55:28  -138.052986c -4.71  -3.27
iter:   7 12:56:41  -138.051899c -4.84  -3.34
iter:   8 12:57:54  -138.051396c -5.22  -3.50
iter:   9 12:59:06  -138.050733c -5.32  -3.62
iter:  10 13:00:19  -138.054391c -5.51  -3.79
iter:  11 13:01:35  -138.050656c -5.81  -3.49
iter:  12 13:02:59  -138.050710c -6.19  -3.91
iter:  13 13:04:24  -138.050766c -6.22  -4.01c
iter:  14 13:06:04  -138.050536c -6.44  -4.16c
iter:  15 13:07:26  -138.050555c -6.61  -4.28c
iter:  16 13:08:48  -138.050742c -6.90  -4.39c
iter:  17 13:10:18  -138.050466c -7.07  -4.30c
iter:  18 13:11:45  -138.050531c -7.34  -4.39c
iter:  19 13:13:13  -138.050551c -7.44c -4.56c

Converged after 19 iterations.

Dipole moment: (-154.126410, 3.735036, -0.003401) |e|*Ang

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

Kinetic:       -243.344049
Potential:      +38.325239
External:        +0.000000
XC:             +71.693197
Entropy (-ST):   -2.604660
Local:           -3.422608
--------------------------
Free energy:   -139.352881
Extrapolated:  -138.050551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43523    1.49748
  0   358     -0.41074    1.39988
  0   359     -0.39351    1.32512
  0   360     -0.35731    1.15510

  1   357     -0.36687    1.20137
  1   358     -0.35758    1.15642
  1   359     -0.33899    1.06469
  1   360     -0.31077    0.92380


Fermi level: -0.32604

No gap

Forces in eV/Ang:
  0 Pd    0.01488    0.00043   -0.02568
  1 Au    0.00316   -0.00627    0.00140
  2 Pd    0.00617   -0.00490    0.02896
  3 Pd   -0.01656   -0.00316    0.00133
  4 Pd    0.02421   -0.02214    0.00611
  5 Pd    0.01545   -0.01813    0.02948
  6 Pd    0.00943    0.00212    0.02240
  7 Pd    0.01927   -0.00089    0.02730
  8 Pd   -0.03350   -0.00131    0.01592
  9 Au   -0.01529    0.04036   -0.00968
 10 Au    0.01700   -0.00562   -0.02977
 11 Pd   -0.03915    0.02119   -0.01829
 12 Au    0.00837   -0.00632    0.02810
 13 Pd    0.02084    0.02489    0.02000
 14 Pd   -0.02475   -0.04147    0.01352
 15 Pd    0.02110   -0.01834    0.00578
 16 Pd   -0.00670    0.00945   -0.00357
 17 Pd    0.01023    0.01713   -0.00277
 18 Pd    0.01521    0.02017   -0.03316
 19 Au   -0.02621    0.00765    0.01414
 20 Pd    0.02508    0.00296   -0.00940
 21 Au   -0.00853   -0.01516   -0.01175
 22 Pd   -0.00182   -0.00050    0.00570
 23 Pd   -0.00714    0.00218    0.00574
 24 Pd   -0.01853   -0.01605    0.00379
 25 Pd    0.00824   -0.00062    0.00100
 26 Au   -0.01196    0.01337   -0.01368
 27 Pd    0.02037    0.00287    0.00985
 28 Pd    0.00435   -0.00608    0.00920
 29 Pd    0.01312   -0.00212    0.00169
 30 Pd   -0.00706   -0.00793    0.01206
 31 Pd   -0.00568   -0.01660    0.02268
 32 Au   -0.01520    0.00405   -0.02759
 33 Pd   -0.00056    0.01917    0.00997
 34 Pd   -0.01595    0.00423   -0.02110
 35 Pd    0.00283    0.01987   -0.04627
 36 Pd   -0.00588   -0.01104    0.06381
 37 Pd   -0.01352   -0.00789    0.05731
 38 Pd    0.04351    0.01220   -0.00898
 39 Pd    0.03011   -0.02028   -0.01883
 40 Pd   -0.02050    0.00251    0.00655
 41 Au   -0.00693    0.00615   -0.01131
 42 Pd   -0.03158   -0.01510    0.01865
 43 Pd   -0.01203    0.01474   -0.04546
 44 Pd   -0.01698   -0.01197   -0.02753
 45 Pd    0.00217    0.01826   -0.03103
 46 Pd    0.00955   -0.00872    0.01248
 47 Au    0.01982    0.00360   -0.02794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.258481   -0.044504   10.089614    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083394    2.214890   10.000646    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586661    4.026789   10.853343    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818044    1.843044   10.800330    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254818    3.698852   11.540492    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452211    1.474209   11.534792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945180    3.342946   12.466365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135926    1.120553   12.440130    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672934    2.951317   13.276721    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.926728    0.731527   13.247981    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359570    2.573979   14.054976    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597208    0.361661   14.059676    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.087410    2.190807   14.953938    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268349   -0.025167   14.945848    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815925    1.863083   15.756771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576965    4.049515   15.747491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522703    1.459955   16.538742    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290895    3.659233   16.541248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176771    1.058208   17.481783    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966602    3.298057   17.581688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895876    0.719185   18.198938    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702268    2.947936   18.314063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602152    0.366146   18.936850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392856    2.588992   18.916750    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.928650    4.399385   10.103809    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698404    6.555048   10.115981    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.217044    8.382775   10.643665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369927    6.213837   10.818817    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886805    8.057547   11.518901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076573    5.858023   11.533540    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523933    7.713047   12.486728    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745915    5.517926   12.498320    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272510    7.318724   13.262379    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468877    5.134138   13.273811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986716    6.939454   14.067743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183629    4.777164   14.080391    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682992    6.583713   14.918000    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883015    4.412930   14.930814    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374768    6.221634   15.744338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166752    8.413502   15.758173    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086445    5.833788   16.531824    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.899519    8.046846   16.520019    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800660    5.499147   17.448355    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601183    7.679872   17.453671    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487190    5.141794   18.171144    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261258    7.331125   18.175296    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.092516    4.816992   18.956750    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.938962    6.956684   19.035333    ( 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 13:15:20  -138.125162  -3.11
iter:   2 13:16:46  -138.829714  -3.29  -2.82
iter:   3 13:18:11  -138.086874  -3.57  -2.31
iter:   4 13:19:35  -138.058261  -4.76  -2.95
iter:   5 13:21:00  -138.057488c -5.19  -3.41
iter:   6 13:22:26  -138.056571c -5.35  -3.49
iter:   7 13:23:53  -138.056274c -5.33  -3.63
iter:   8 13:25:19  -138.056454c -5.71  -3.80
iter:   9 13:26:45  -138.056098c -6.04  -3.92
iter:  10 13:28:12  -138.056988c -6.21  -3.88
iter:  11 13:29:38  -138.056224c -6.14  -3.87
iter:  12 13:31:04  -138.056143c -6.64  -4.23c
iter:  13 13:32:30  -138.056139c -7.00  -4.32c
iter:  14 13:33:52  -138.056047c -6.99  -4.42c
iter:  15 13:35:07  -138.055978c -7.07  -4.60c
iter:  16 13:36:22  -138.056142c -7.49c -4.70c

Converged after 16 iterations.

Dipole moment: (-154.193628, 3.750162, -0.000880) |e|*Ang

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

Kinetic:       -243.307462
Potential:      +38.291721
External:        +0.000000
XC:             +71.681837
Entropy (-ST):   -2.603125
Local:           -3.420675
--------------------------
Free energy:   -139.357704
Extrapolated:  -138.056142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43680    1.49970
  0   358     -0.41239    1.40271
  0   359     -0.39489    1.32691
  0   360     -0.35816    1.15449

  1   357     -0.36841    1.20406
  1   358     -0.35865    1.15689
  1   359     -0.34000    1.06485
  1   360     -0.31083    0.91925


Fermi level: -0.32701

No gap

Forces in eV/Ang:
  0 Pd    0.00262    0.00410   -0.00222
  1 Au   -0.00834    0.00417   -0.00436
  2 Pd   -0.00238    0.00134    0.02704
  3 Pd    0.01542    0.00083    0.00444
  4 Pd    0.01140   -0.00682   -0.00191
  5 Pd    0.00346   -0.01885    0.01681
  6 Pd    0.01078    0.01256    0.00808
  7 Pd    0.00334   -0.01528   -0.00688
  8 Pd    0.00152    0.01669    0.02308
  9 Au   -0.00840    0.00458   -0.00987
 10 Au   -0.00608    0.01126    0.00719
 11 Pd   -0.00103   -0.00598    0.00138
 12 Au   -0.00468    0.01885    0.00625
 13 Pd   -0.00915   -0.00398   -0.00761
 14 Pd   -0.00623   -0.00696    0.00172
 15 Pd    0.00580   -0.00942   -0.01561
 16 Pd    0.00059    0.01173   -0.00217
 17 Pd   -0.01051    0.01164   -0.00326
 18 Pd    0.00119    0.01187   -0.02515
 19 Au   -0.00974   -0.00060    0.00325
 20 Pd    0.00048    0.00465   -0.00435
 21 Au   -0.00464   -0.00594   -0.02025
 22 Pd    0.00742   -0.00223   -0.00069
 23 Pd   -0.00634   -0.00017   -0.01162
 24 Pd   -0.00716   -0.00383    0.00554
 25 Pd    0.00421   -0.00611    0.01633
 26 Au    0.00770   -0.00696    0.00080
 27 Pd    0.00128   -0.01165   -0.00092
 28 Pd    0.00145   -0.01050    0.01563
 29 Pd    0.01787    0.00507   -0.00447
 30 Pd   -0.01385   -0.00989    0.00688
 31 Pd    0.00968   -0.00349    0.01269
 32 Au   -0.01309    0.00723   -0.00710
 33 Pd   -0.01423    0.00485    0.01570
 34 Pd    0.00678   -0.00052   -0.00990
 35 Pd    0.00545    0.00374   -0.01002
 36 Pd    0.00519   -0.00570    0.00794
 37 Pd    0.00008    0.00245    0.02379
 38 Pd    0.00579    0.00525   -0.01910
 39 Pd    0.01074   -0.01033   -0.02408
 40 Pd   -0.01450   -0.00120   -0.00370
 41 Au    0.00933    0.00005   -0.00411
 42 Pd   -0.01148   -0.01425    0.00715
 43 Pd   -0.00186    0.00644   -0.03746
 44 Pd   -0.00005    0.00224   -0.02779
 45 Pd   -0.00468    0.00436   -0.02001
 46 Pd   -0.00208    0.00171    0.00492
 47 Au    0.01203    0.00182   -0.01119

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.532    43.532   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.147   143.147   1.2% |
Hamiltonian:                                30.947     0.120   0.0% |
 Atomic:                                     8.542     6.638   0.1% |
  XC Correction:                             1.905     1.905   0.0% |
 Calculate atomic Hamiltonians:             15.864    15.864   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.293     6.293   0.1% |
LCAO initialization:                       128.894     0.478   0.0% |
 LCAO eigensolver:                           8.356     0.002   0.0% |
  Calculate projections:                     0.122     0.122   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.182     0.182   0.0% |
  Orbital Layouts:                           0.613     0.613   0.0% |
  Potential matrix:                          7.321     7.321   0.1% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             118.116   118.116   1.0% |
 Set positions (LCAO WFS):                   1.944     0.919   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.708     0.708   0.0% |
  ST tci:                                    0.247     0.247   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.845     0.845   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11166.485   435.289   3.8% |-|
 Davidson:                                9322.180  1650.682  14.3% |-----|
  Apply H:                                1006.166   989.016   8.5% |--|
   HMM T:                                   17.151    17.151   0.1% |
  Subspace diag:                          1703.267     0.043   0.0% |
   calc_h_matrix:                         1318.027   271.129   2.3% ||
    Apply H:                              1046.899  1028.342   8.9% |---|
     HMM T:                                 18.556    18.556   0.2% |
   diagonalize:                             34.469    34.469   0.3% |
   rotate_psi:                             350.727   350.727   3.0% ||
  calc. matrices:                         3535.037  1526.221  13.2% |----|
   Apply H:                               2008.816  1974.849  17.1% |------|
    HMM T:                                  33.967    33.967   0.3% |
  diagonalize:                             789.644   789.644   6.8% |--|
  rotate_psi:                              637.385   637.385   5.5% |-|
 Density:                                  891.428     0.008   0.0% |
  Atomic density matrices:                   2.094     2.094   0.0% |
  Mix:                                     329.885   329.885   2.9% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          559.326   559.319   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              486.958     2.573   0.0% |
  Atomic:                                   78.856    48.034   0.4% |
   XC Correction:                           30.822    30.822   0.3% |
  Calculate atomic Hamiltonians:           274.347   274.347   2.4% ||
  Communicate:                               0.606     0.606   0.0% |
  Poisson:                                   1.461     1.461   0.0% |
  XC 3D grid:                              129.115   129.115   1.1% |
 Orthonormalize:                            30.629     0.003   0.0% |
  calc_s_matrix:                             5.152     5.152   0.0% |
  inverse-cholesky:                          0.563     0.563   0.0% |
  projections:                              17.665    17.665   0.2% |
  rotate_psi_s:                              7.246     7.246   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      53.937    53.937   0.5% |
-------------------------------------------------------------------
Total:                                             11567.829 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 13:36:45 2023
