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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 21:59:27 2023
Arch:   x86_64
Pid:    67228
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.31 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 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 Au     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 Au    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 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 Au     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 22:02:18  -177.110780
iter:   2 22:03:27  -169.592500  -1.30  -1.21
iter:   3 22:04:42  -179.646868  -1.49  -1.25
iter:   4 22:05:57  -159.046591  -1.46  -1.22
iter:   5 22:07:13  -148.628518  -0.66  -1.32
iter:   6 22:08:29  -143.568865  -1.56  -1.67
iter:   7 22:09:45  -140.569872  -2.18  -1.80
iter:   8 22:11:01  -140.147454  -1.85  -1.83
iter:   9 22:12:14  -138.784629  -2.43  -1.91
iter:  10 22:13:27  -137.589133  -2.41  -1.96
iter:  11 22:14:40  -137.443731  -2.68  -2.08
iter:  12 22:15:54  -137.211930  -3.20  -2.23
iter:  13 22:17:08  -137.233172c -3.35  -2.30
iter:  14 22:18:22  -137.331525c -3.15  -2.35
iter:  15 22:19:36  -137.187203c -3.31  -2.35
iter:  16 22:20:51  -136.941436  -3.50  -2.39
iter:  17 22:22:06  -136.888589c -3.70  -2.69
iter:  18 22:23:22  -136.868292c -3.75  -2.83
iter:  19 22:24:37  -136.868256c -4.09  -3.04
iter:  20 22:25:53  -136.866955c -4.64  -3.16
iter:  21 22:27:08  -136.866898c -4.87  -3.12
iter:  22 22:28:24  -136.862906c -4.92  -3.26
iter:  23 22:29:40  -136.861729c -5.29  -3.36
iter:  24 22:30:56  -136.861893c -5.58  -3.50
iter:  25 22:32:12  -136.862256c -5.93  -3.59
iter:  26 22:33:28  -136.861317c -6.02  -3.63
iter:  27 22:34:43  -136.862285c -5.74  -3.63
iter:  28 22:35:59  -136.861449c -6.17  -3.72
iter:  29 22:37:18  -136.861368c -6.21  -3.89
iter:  30 22:38:34  -136.861452c -6.67  -4.00
iter:  31 22:39:48  -136.861497c -6.68  -4.05c
iter:  32 22:40:50  -136.860995c -6.63  -4.13c
iter:  33 22:42:03  -136.861307c -6.97  -4.06c
iter:  34 22:43:20  -136.861140c -7.09  -4.29c
iter:  35 22:44:35  -136.861146c -7.45c -4.34c

Converged after 35 iterations.

Dipole moment: (-156.108945, 1.153580, 0.062246) |e|*Ang

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

Kinetic:       -222.558183
Potential:      +22.249941
External:        +0.000000
XC:             +68.176994
Entropy (-ST):   -2.566998
Local:           -3.446399
--------------------------
Free energy:   -138.144645
Extrapolated:  -136.861146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38008    1.50932
  0   358     -0.35223    1.39910
  0   359     -0.34377    1.36296
  0   360     -0.31241    1.21980

  1   357     -0.30734    1.19557
  1   358     -0.28587    1.09049
  1   359     -0.27582    1.04048
  1   360     -0.25646    0.94377


Fermi level: -0.26772

No gap

Forces in eV/Ang:
  0 Pd   -0.04811   -0.02992    0.13011
  1 Pd   -0.02089    0.02629    0.08165
  2 Pd    0.17498   -0.04024    0.17062
  3 Pd    0.24149   -0.12460    0.01882
  4 Pd   -0.29592    0.18991   -0.31421
  5 Pd   -0.30432    0.23120   -0.33683
  6 Au   -0.01577    0.10905    0.10997
  7 Au   -0.23659    0.51349   -0.26122
  8 Pd    0.22224   -0.09256    0.10599
  9 Pd    0.42059    0.16300    0.24505
 10 Pd   -0.17452    0.27171    0.17046
 11 Pd   -0.24979    0.41204    0.09339
 12 Pd    0.11661    0.15339    0.27661
 13 Au   -0.00656    0.32779    0.52295
 14 Pd   -0.03722    0.05245    0.01770
 15 Pd   -0.00188   -0.11609    0.02534
 16 Pd   -0.04362    0.05627    0.17735
 17 Pd    0.05082   -0.05160    0.06040
 18 Pd    0.00108    0.17405    0.33315
 19 Pd    0.03905   -0.03541    0.23444
 20 Pd    0.11803    0.09688   -0.12420
 21 Pd    0.00484   -0.01004   -0.17395
 22 Pd   -0.04995    0.05858   -0.47728
 23 Pd   -0.05824    0.04671   -0.49355
 24 Au    0.08008    0.09509   -0.25478
 25 Pd    0.03862   -0.06076    0.27606
 26 Au    0.33878   -0.10498   -0.73043
 27 Pd   -0.08075   -0.25511   -0.12636
 28 Pd    0.00900    0.12850   -0.39717
 29 Pd   -0.07671   -0.02580   -0.41643
 30 Au   -0.43433   -0.12186   -0.62711
 31 Pd    0.06136   -0.00120   -0.18146
 32 Au    0.20893   -0.50699    0.15428
 33 Pd    0.09519   -0.45535   -0.04867
 34 Au   -0.01566    0.00654    0.08478
 35 Pd   -0.16471   -0.19652    0.25389
 36 Au   -0.03564   -0.32314    0.26415
 37 Pd    0.02217   -0.24288    0.14941
 38 Pd    0.03128   -0.28395    0.12216
 39 Pd    0.14272    0.25689    0.16282
 40 Pd    0.13074   -0.21231    0.12884
 41 Pd    0.00173    0.11136    0.35051
 42 Pd    0.00836   -0.08111    0.39833
 43 Pd   -0.10430    0.00910    0.48116
 44 Pd   -0.05812   -0.14708   -0.09989
 45 Au   -0.08203    0.06571    0.38458
 46 Pd   -0.02486   -0.07646   -0.43943
 47 Pd    0.06223    0.04070   -0.44801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.276075   -0.002992   10.013011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073983    2.201274   10.008165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605605    4.026825   10.836449    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817070    1.819744   10.821268    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251294    3.683399   11.607352    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455267    1.488883   11.605091    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972088    3.308873   12.469157    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154820    1.150671   12.432038    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712738    2.922271   13.288146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.937386    0.749181   13.302052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365841    2.592257   14.113979    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563128    0.407645   14.106272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087733    2.213984   14.943981    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280230    0.032779   14.968615    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789199    1.837449   15.737477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587919    4.019240   15.738240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481338    1.471390   16.572827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285968    3.659248   16.561133    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178587    1.116727   17.407795    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977570    3.294427   17.397923    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907131    0.742570   18.181446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690997    2.930523   18.176471    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583111    0.372299   18.965525    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377469    2.569757   18.963898    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879266    4.406799    9.974522    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670306    6.589859   10.027606    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212357    8.417641   10.746344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375218    6.203983   10.806750    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872158    8.074548   11.599056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068401    5.860474   11.597130    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520604    7.683071   12.395449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774987    5.496493   12.440014    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.301778    7.278118   13.292974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495218    5.084637   13.272679    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972099    6.963030   14.105411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162008    4.744079   14.122322    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.662880    6.563621   14.942734    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873475    4.373002   14.931261    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386420    6.201099   15.747923    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192751    8.453828   15.751988    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089146    5.841822   16.567977    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871431    8.072835   16.590144    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769687    5.488501   17.414313    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553608    7.696168   17.422595    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479888    5.115464   18.183877    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272683    7.335388   18.232324    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175993    4.756085   18.969310    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979888    6.966446   18.968452    ( 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 22:46:56  -161.181668  -1.13
iter:   2 22:48:15  -253.618741  -0.63  -1.56
iter:   3 22:49:33  -148.050512  -1.34  -1.22
iter:   4 22:50:51  -139.392259  -1.87  -1.85
iter:   5 22:52:10  -138.075692  -2.55  -2.17
iter:   6 22:53:29  -137.442192  -2.58  -2.30
iter:   7 22:54:48  -137.447127  -3.11  -2.50
iter:   8 22:56:06  -137.439171c -3.66  -2.50
iter:   9 22:57:25  -137.302522c -3.54  -2.52
iter:  10 22:58:43  -137.282938c -3.88  -2.77
iter:  11 23:00:00  -137.274699c -4.26  -2.91
iter:  12 23:01:17  -137.272005c -4.33  -3.04
iter:  13 23:02:35  -137.272467c -4.68  -3.14
iter:  14 23:03:53  -137.276971c -4.75  -3.23
iter:  15 23:05:10  -137.276278c -5.09  -3.29
iter:  16 23:06:25  -137.271074c -5.05  -3.16
iter:  17 23:07:39  -137.270348c -5.09  -3.53
iter:  18 23:08:51  -137.270045c -5.56  -3.64
iter:  19 23:10:03  -137.269899c -5.74  -3.72
iter:  20 23:11:20  -137.270122c -5.98  -3.80
iter:  21 23:12:36  -137.270636c -5.65  -3.81
iter:  22 23:13:53  -137.269522c -5.83  -3.45
iter:  23 23:15:09  -137.269401c -6.52  -4.01c
iter:  24 23:16:26  -137.269305c -6.70  -4.11c
iter:  25 23:17:43  -137.269264c -6.94  -4.19c
iter:  26 23:18:49  -137.269302c -7.09  -4.30c
iter:  27 23:19:54  -137.269288c -6.71  -4.34c
iter:  28 23:21:01  -137.269557c -7.21  -4.53c
iter:  29 23:22:07  -137.269336c -7.59c -4.45c

Converged after 29 iterations.

Dipole moment: (-162.196873, 0.797708, 0.066791) |e|*Ang

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

Kinetic:       -228.984272
Potential:      +27.340718
External:        +0.000000
XC:             +69.126419
Entropy (-ST):   -2.563185
Local:           -3.470608
--------------------------
Free energy:   -138.550928
Extrapolated:  -137.269336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38869    1.50319
  0   358     -0.36028    1.38977
  0   359     -0.34689    1.33152
  0   360     -0.31527    1.18434

  1   357     -0.31814    1.19813
  1   358     -0.29641    1.09192
  1   359     -0.28083    1.01423
  1   360     -0.26368    0.92860


Fermi level: -0.27798

No gap

Forces in eV/Ang:
  0 Pd    0.05867   -0.01544    0.01659
  1 Pd    0.07297    0.04867    0.03316
  2 Pd   -0.02193   -0.03527   -0.00999
  3 Pd    0.01494    0.04431   -0.00794
  4 Pd   -0.05891    0.12522   -0.24111
  5 Pd   -0.09831    0.08681   -0.20482
  6 Au    0.04166    0.11985   -0.01167
  7 Au   -0.05415   -0.16881    0.14169
  8 Pd   -0.01346    0.07279    0.02485
  9 Pd   -0.10958   -0.00719   -0.07304
 10 Pd    0.02269   -0.02800    0.08302
 11 Pd    0.14466   -0.04597    0.07444
 12 Pd    0.01002    0.00038    0.07471
 13 Au   -0.02283   -0.09106   -0.12880
 14 Pd    0.01162    0.06822    0.08034
 15 Pd   -0.03547   -0.07312    0.05981
 16 Pd   -0.02164    0.01930   -0.00861
 17 Pd    0.04424   -0.07484   -0.01961
 18 Pd    0.07195    0.05091    0.33345
 19 Pd    0.07257   -0.04840    0.23374
 20 Pd   -0.01659    0.08907    0.00821
 21 Pd   -0.05349    0.02675   -0.05579
 22 Pd   -0.02605    0.08184   -0.14318
 23 Pd   -0.05255    0.04040   -0.21575
 24 Au    0.07728   -0.04626   -0.13896
 25 Pd   -0.01348   -0.14183   -0.11538
 26 Au    0.02327   -0.03847   -0.20781
 27 Pd    0.02624   -0.02440   -0.07467
 28 Pd   -0.12784    0.03976   -0.21136
 29 Pd   -0.01501   -0.02326   -0.25258
 30 Au    0.10188    0.16282    0.36340
 31 Pd   -0.09871   -0.06838    0.04082
 32 Au   -0.19981    0.19114   -0.10292
 33 Pd   -0.05559    0.00300    0.02163
 34 Au    0.14642   -0.07102    0.01346
 35 Pd    0.05260   -0.15651    0.08337
 36 Au    0.06988    0.08797    0.01025
 37 Pd    0.03541   -0.05180    0.06156
 38 Pd   -0.00339    0.02568    0.13702
 39 Pd   -0.01626    0.01669    0.10336
 40 Pd    0.05844   -0.03091   -0.02389
 41 Pd    0.05887   -0.03512   -0.06171
 42 Pd    0.03544   -0.08179    0.28260
 43 Pd    0.01617   -0.06374    0.29084
 44 Pd   -0.05331   -0.02931   -0.03055
 45 Au   -0.07810    0.07376    0.17615
 46 Pd   -0.03131   -0.04540   -0.23092
 47 Pd    0.00761    0.02150   -0.20664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281469   -0.005513   10.018255    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081699    2.207462   10.014031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607652    4.021793   10.839733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825009    1.821534   10.820857    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236970    3.702483   11.571938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436268    1.504688   11.573198    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.976394    3.325256   12.470682    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142570    1.144856   12.441312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716966    2.928112   13.293700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935870    0.752585   13.300129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363893    2.596119   14.127784    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573034    0.413106   14.117113    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091885    2.217996   14.959592    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277477    0.030956   14.967572    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789551    1.846526   15.747026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583857    4.007961   15.745664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477760    1.475029   16.576442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292290    3.649444   16.560477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186757    1.126992   17.454148    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986793    3.288034   17.430439    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908309    0.755156   18.179161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685070    2.933291   18.165657    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578871    0.383076   18.936973    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370016    2.575538   18.926713    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890084    4.404024    9.952206    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669780    6.572237   10.021693    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223756    8.410571   10.703927    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376098    6.194621   10.795031    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857925    8.082373   11.564861    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064718    5.857174   11.557772    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520894    7.698342   12.420343    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765404    5.488724   12.439937    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284575    7.286628   13.285320    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491392    5.073194   13.273868    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.988263    6.955163   14.109128    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163697    4.721283   14.138326    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669866    6.565214   14.950729    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878055    4.360855   14.942093    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386846    6.196657   15.766589    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194604    8.462365   15.767897    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099142    5.832831   16.568608    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878138    8.071742   16.592231    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773914    5.477148   17.456599    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552739    7.689191   17.467957    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472352    5.108341   18.177835    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261723    7.345435   18.262208    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171807    4.748969   18.931808    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982360    6.969933   18.933475    ( 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 23:23:47  -148.419038  -1.64
iter:   2 23:24:54  -204.011754  -1.01  -1.74
iter:   3 23:26:01  -143.204194  -1.64  -1.36
iter:   4 23:27:05  -138.139864  -2.19  -2.01
iter:   5 23:28:12  -137.635874  -2.94  -2.44
iter:   6 23:29:19  -137.468205  -3.28  -2.58
iter:   7 23:30:26  -137.530222c -3.44  -2.73
iter:   8 23:31:33  -137.416392c -4.32  -2.60
iter:   9 23:32:39  -137.404307c -4.08  -2.89
iter:  10 23:33:45  -137.399610c -4.31  -3.03
iter:  11 23:34:52  -137.394636c -4.73  -3.14
iter:  12 23:36:00  -137.392725c -4.85  -3.25
iter:  13 23:37:07  -137.392855c -5.16  -3.42
iter:  14 23:38:13  -137.393065c -5.33  -3.55
iter:  15 23:39:18  -137.392123c -5.78  -3.38
iter:  16 23:40:24  -137.391629c -5.57  -3.67
iter:  17 23:41:30  -137.391099c -5.94  -3.72
iter:  18 23:42:36  -137.391316c -5.89  -3.81
iter:  19 23:43:41  -137.391432c -6.29  -4.05c
iter:  20 23:44:48  -137.391119c -6.72  -4.15c
iter:  21 23:45:54  -137.391651c -6.54  -4.14c
iter:  22 23:47:00  -137.391350c -6.91  -4.14c
iter:  23 23:48:05  -137.391308c -6.97  -4.40c
iter:  24 23:49:12  -137.391400c -7.43c -4.45c

Converged after 24 iterations.

Dipole moment: (-160.832379, 1.565116, 0.066174) |e|*Ang

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

Kinetic:       -234.108252
Potential:      +31.596553
External:        +0.000000
XC:             +69.880518
Entropy (-ST):   -2.547002
Local:           -3.486718
--------------------------
Free energy:   -138.664901
Extrapolated:  -137.391400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39377    1.49273
  0   358     -0.36622    1.38157
  0   359     -0.35248    1.32140
  0   360     -0.31862    1.16244

  1   357     -0.32495    1.19312
  1   358     -0.30391    1.09010
  1   359     -0.28310    0.98630
  1   360     -0.27031    0.92251


Fermi level: -0.28584

No gap

Forces in eV/Ang:
  0 Pd    0.03406   -0.04098    0.05778
  1 Pd    0.05560    0.01619    0.09144
  2 Pd   -0.09017    0.03323   -0.05985
  3 Pd   -0.09871    0.07701   -0.01577
  4 Pd    0.07990   -0.05304   -0.07280
  5 Pd    0.05468   -0.02557   -0.06488
  6 Au   -0.07586   -0.02529   -0.04930
  7 Au    0.03748    0.05639    0.02718
  8 Pd   -0.05257   -0.00450    0.01595
  9 Pd   -0.09648   -0.05839   -0.05939
 10 Pd    0.05348   -0.07653   -0.04443
 11 Pd    0.02100   -0.03991   -0.02461
 12 Pd    0.00163   -0.10036    0.04731
 13 Au    0.05482   -0.04282    0.16046
 14 Pd    0.00406   -0.03367   -0.00254
 15 Pd   -0.01335    0.04361    0.02522
 16 Pd    0.06660   -0.07399   -0.11131
 17 Pd    0.02767   -0.04682   -0.08191
 18 Pd    0.01876   -0.04960    0.12272
 19 Pd    0.03811   -0.00881    0.13819
 20 Pd   -0.01927    0.00977    0.06407
 21 Pd   -0.03447    0.01689    0.05880
 22 Pd   -0.03568    0.08117    0.02069
 23 Pd   -0.06319    0.03943   -0.01361
 24 Au    0.05733   -0.07385   -0.07749
 25 Pd    0.04859   -0.03684    0.03856
 26 Au   -0.07618    0.01026   -0.08213
 27 Pd   -0.04183    0.09863   -0.02331
 28 Pd    0.02318   -0.04245   -0.05156
 29 Pd   -0.02464    0.02393   -0.07440
 30 Au   -0.07865    0.00924    0.05820
 31 Pd   -0.01732    0.06547    0.00579
 32 Au    0.08540    0.00697   -0.04489
 33 Pd   -0.00675    0.11193    0.04332
 34 Au   -0.08290   -0.01296   -0.10347
 35 Pd    0.02112    0.08785   -0.07102
 36 Au    0.05239   -0.01053    0.12104
 37 Pd    0.05120    0.04811    0.09479
 38 Pd    0.03732    0.07114    0.06044
 39 Pd   -0.04117   -0.07025    0.02294
 40 Pd    0.01873    0.02672   -0.09914
 41 Pd    0.05533   -0.04974   -0.17452
 42 Pd    0.03576   -0.02684    0.09476
 43 Pd    0.03581   -0.01730    0.10164
 44 Pd   -0.01232    0.01067    0.01826
 45 Au   -0.01368    0.03010    0.09246
 46 Pd   -0.04317    0.00211   -0.07798
 47 Pd   -0.04156    0.03793   -0.05611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287075   -0.011397   10.027579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090790    2.211594   10.027319    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598507    4.023863   10.834594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817164    1.830654   10.818939    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240156    3.703527   11.549789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434844    1.508132   11.553047    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968704    3.328282   12.465894    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141704    1.152346   12.446268    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713282    2.929036   13.298013    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926082    0.747619   13.293699    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368698    2.589718   14.127992    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577524    0.412343   14.118288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094080    2.208179   14.971899    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283059    0.026972   14.989111    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789956    1.845816   15.750002    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580900    4.008785   15.751281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484276    1.467720   16.565314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297965    3.640320   16.550812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191726    1.125422   17.485998    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994618    3.284664   17.458996    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907027    0.761031   18.185382    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679010    2.936175   18.168141    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572940    0.396655   18.927397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359689    2.582412   18.910083    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.900948    4.394797    9.934180    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675601    6.561646   10.025773    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.220264    8.408883   10.676133    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370979    6.201911   10.787676    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855988    8.080600   11.545213    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060148    5.858790   11.533578    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.509324    7.703895   12.432277    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760466    5.493932   12.439645    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290118    7.287624   13.278229    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489813    5.080318   13.279172    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983689    6.951029   14.098481    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165909    4.723116   14.136537    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678254    6.562785   14.969218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885804    4.361257   14.957794    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391601    6.202159   15.780665    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191067    8.458192   15.776798    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105399    5.831897   16.557679    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886980    8.066036   16.573971    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779632    5.469733   17.484102    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556167    7.684850   17.497743    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468063    5.106462   18.177469    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256003    7.352722   18.285227    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165133    4.746443   18.907684    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978558    6.975833   18.912756    ( 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 23:50:50  -138.929022  -2.13
iter:   2 23:51:55  -148.647569  -1.94  -2.16
iter:   3 23:53:01  -138.236096  -2.38  -1.78
iter:   4 23:54:06  -137.496750  -3.04  -2.35
iter:   5 23:55:06  -137.476452  -3.62  -2.86
iter:   6 23:56:06  -137.454196c -4.15  -2.90
iter:   7 23:57:06  -137.450551c -4.64  -3.13
iter:   8 23:58:07  -137.446934c -4.60  -3.19
iter:   9 23:59:14  -137.446630c -4.97  -3.34
iter:  10 00:00:13  -137.446661c -5.20  -3.43
iter:  11 00:01:08  -137.446481c -5.46  -3.41
iter:  12 00:02:04  -137.444613c -5.26  -3.56
iter:  13 00:02:59  -137.444793c -5.96  -3.78
iter:  14 00:03:55  -137.444163c -6.18  -3.88
iter:  15 00:04:51  -137.444274c -5.92  -3.80
iter:  16 00:05:46  -137.444263c -6.32  -4.18c
iter:  17 00:06:40  -137.444359c -6.74  -4.27c
iter:  18 00:07:32  -137.444228c -6.96  -4.30c
iter:  19 00:08:28  -137.444415c -7.11  -4.40c
iter:  20 00:09:24  -137.444246c -7.13  -4.36c
iter:  21 00:10:19  -137.444304c -7.53c -4.60c

Converged after 21 iterations.

Dipole moment: (-158.738279, 2.060087, 0.066045) |e|*Ang

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

Kinetic:       -236.629953
Potential:      +33.607679
External:        +0.000000
XC:             +70.317473
Entropy (-ST):   -2.536416
Local:           -3.471294
--------------------------
Free energy:   -138.712512
Extrapolated:  -137.444304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40167    1.48702
  0   358     -0.37157    1.36414
  0   359     -0.36224    1.32303
  0   360     -0.32669    1.15597

  1   357     -0.33220    1.18274
  1   358     -0.31345    1.09082
  1   359     -0.28958    0.97172
  1   360     -0.27934    0.92067


Fermi level: -0.29524

No gap

Forces in eV/Ang:
  0 Pd   -0.00358   -0.01467    0.04429
  1 Pd    0.01062   -0.00937   -0.00030
  2 Pd   -0.01519    0.02702    0.00037
  3 Pd   -0.05401    0.00051    0.01262
  4 Pd   -0.00229   -0.01289    0.00259
  5 Pd    0.04253   -0.02872    0.00116
  6 Au   -0.00764    0.03685    0.05768
  7 Au    0.00155   -0.02594    0.04494
  8 Pd   -0.03523   -0.01292   -0.01351
  9 Pd   -0.02821   -0.03771   -0.04260
 10 Pd    0.01433   -0.00710   -0.09604
 11 Pd   -0.03965   -0.03987   -0.09072
 12 Pd    0.03857   -0.02824    0.01454
 13 Au    0.07196   -0.06258    0.07426
 14 Pd   -0.00091   -0.07249   -0.02157
 15 Pd    0.05851    0.00445   -0.00484
 16 Pd    0.01584   -0.03072   -0.04933
 17 Pd    0.01358   -0.00765   -0.09047
 18 Pd   -0.00068   -0.03573    0.04528
 19 Pd   -0.01203    0.01338    0.03508
 20 Pd    0.00377   -0.04834    0.03974
 21 Pd    0.01205   -0.01414    0.06260
 22 Pd   -0.03882    0.03876    0.02443
 23 Pd   -0.05482    0.02292    0.04947
 24 Au    0.00994   -0.01905   -0.03053
 25 Pd    0.03210    0.01655    0.02747
 26 Au   -0.03080    0.01971   -0.00987
 27 Pd   -0.03658    0.05204    0.02886
 28 Pd   -0.00010   -0.00237   -0.00828
 29 Pd    0.00670    0.00403   -0.04846
 30 Au   -0.01063    0.00985    0.03525
 31 Pd   -0.02171    0.01705    0.01912
 32 Au    0.00874    0.01766   -0.03575
 33 Pd    0.02186    0.05137   -0.00186
 34 Au   -0.00773    0.01238   -0.10096
 35 Pd    0.00377    0.04724   -0.09237
 36 Au   -0.00190   -0.00639    0.06124
 37 Pd   -0.01328    0.02233    0.00974
 38 Pd    0.06609    0.03165    0.01688
 39 Pd    0.01447   -0.07886    0.01663
 40 Pd   -0.00337    0.02490   -0.05935
 41 Pd    0.01374   -0.01639   -0.08553
 42 Pd   -0.00651    0.03195    0.02554
 43 Pd   -0.00240    0.00657    0.04810
 44 Pd    0.02465    0.03037    0.03719
 45 Au    0.02312   -0.01237    0.05633
 46 Pd   -0.04041    0.03925   -0.00296
 47 Pd   -0.03902    0.04566   -0.01046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288890   -0.015681   10.037684    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096060    2.212318   10.032190    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593999    4.027721   10.833716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808262    1.833581   10.820154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238595    3.704647   11.538490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437764    1.507331   11.542569    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.965769    3.336765   12.473125    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139800    1.150818   12.455126    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707879    2.928065   13.298219    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919362    0.741283   13.285638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371768    2.587578   14.116113    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574079    0.407567   14.106999    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101019    2.201795   14.980113    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294836    0.016886   15.007016    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789942    1.836315   15.749020    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587956    4.008100   15.753270    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488054    1.461569   16.555454    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302536    3.635111   16.534743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194183    1.121293   17.508612    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996488    3.284717   17.477241    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907485    0.757544   18.192590    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678158    2.935346   18.176373    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564898    0.407868   18.923763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347567    2.588630   18.906805    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.907187    4.388987    9.921081    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682017    6.558492   10.030616    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216623    8.410188   10.659867    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.364118    6.210159   10.787958    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853591    8.080875   11.533149    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059153    5.859417   11.513622    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.503710    7.708794   12.443363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754676    5.497010   12.442078    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291177    7.290898   13.270113    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492138    5.087891   13.280611    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983196    6.950569   14.081178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167129    4.727375   14.124967    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681383    6.560893   14.985108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886859    4.362757   14.965577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402728    6.207490   15.789941    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192505    8.446910   15.784159    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108263    5.833800   16.545987    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892528    8.061924   16.556719    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780984    5.470549   17.502096    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556621    7.683602   17.520204    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469293    5.109191   18.181849    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256107    7.354518   18.304722    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156674    4.750356   18.894548    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972137    6.984748   18.899882    ( 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 00:11:40  -137.936691  -2.38
iter:   2 00:12:35  -139.541689  -2.54  -2.42
iter:   3 00:13:30  -138.053891  -2.84  -2.15
iter:   4 00:14:25  -137.497397  -3.56  -2.36
iter:   5 00:15:36  -137.476763  -4.16  -3.01
iter:   6 00:16:54  -137.472039c -4.61  -3.12
iter:   7 00:18:12  -137.469935c -4.60  -3.27
iter:   8 00:19:30  -137.469071c -4.94  -3.44
iter:   9 00:20:47  -137.468988c -5.40  -3.53
iter:  10 00:22:06  -137.467703c -5.30  -3.63
iter:  11 00:23:25  -137.469375c -5.64  -3.77
iter:  12 00:24:44  -137.468032c -6.03  -3.78
iter:  13 00:26:03  -137.468011c -6.29  -4.01c
iter:  14 00:27:21  -137.468114c -6.43  -4.10c
iter:  15 00:28:37  -137.468021c -6.37  -4.17c
iter:  16 00:29:53  -137.467970c -6.75  -4.30c
iter:  17 00:31:11  -137.468001c -7.03  -4.40c
iter:  18 00:32:28  -137.467818c -7.16  -4.51c
iter:  19 00:33:45  -137.467999c -7.51c -4.50c

Converged after 19 iterations.

Dipole moment: (-158.014907, 2.609888, 0.062279) |e|*Ang

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

Kinetic:       -238.647764
Potential:      +35.246572
External:        +0.000000
XC:             +70.660979
Entropy (-ST):   -2.532031
Local:           -3.461770
--------------------------
Free energy:   -138.734014
Extrapolated:  -137.467999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41023    1.48990
  0   358     -0.37695    1.35361
  0   359     -0.36990    1.32235
  0   360     -0.33408    1.15395

  1   357     -0.33892    1.17750
  1   358     -0.32142    1.09165
  1   359     -0.29666    0.96809
  1   360     -0.28725    0.92120


Fermi level: -0.30304

No gap

Forces in eV/Ang:
  0 Pd   -0.02246    0.01367    0.01382
  1 Pd   -0.02389   -0.00453    0.00771
  2 Pd    0.00435   -0.00320    0.02897
  3 Pd   -0.00061   -0.00605    0.02251
  4 Pd   -0.00574   -0.00919    0.01905
  5 Pd   -0.00193   -0.00272    0.01168
  6 Au   -0.00539   -0.00811    0.01138
  7 Au    0.02424    0.00332    0.01450
  8 Pd    0.00080   -0.00092   -0.00719
  9 Pd   -0.01420    0.00160   -0.01579
 10 Pd   -0.00950   -0.02089   -0.05922
 11 Pd    0.00197   -0.00420   -0.05743
 12 Pd    0.02229   -0.01280    0.00583
 13 Au    0.00485   -0.00434    0.01923
 14 Pd    0.00967   -0.02336    0.00399
 15 Pd    0.02976   -0.01603    0.00016
 16 Pd    0.00114   -0.00282   -0.02095
 17 Pd    0.00443   -0.00987   -0.01966
 18 Pd   -0.01843    0.00499   -0.00044
 19 Pd   -0.01307    0.00635   -0.01992
 20 Pd    0.00149   -0.01727    0.00063
 21 Pd    0.00357    0.00441   -0.00043
 22 Pd   -0.02194   -0.00570    0.00664
 23 Pd   -0.01235    0.01197    0.01935
 24 Au   -0.00757    0.00696    0.01440
 25 Pd   -0.00209    0.03471    0.02259
 26 Au   -0.00089    0.00576    0.01880
 27 Pd   -0.00341    0.00283    0.03095
 28 Pd    0.00484    0.00584   -0.01395
 29 Pd    0.00485   -0.00119   -0.04130
 30 Au   -0.00851   -0.02152    0.02848
 31 Pd    0.02419   -0.00035   -0.00196
 32 Au    0.00048    0.00409   -0.01475
 33 Pd   -0.01004    0.01245    0.00312
 34 Au    0.00493    0.00331   -0.05201
 35 Pd   -0.01165    0.02461   -0.05803
 36 Au    0.01025   -0.02118    0.00915
 37 Pd    0.00507   -0.00128    0.01933
 38 Pd    0.02549   -0.01512   -0.00109
 39 Pd    0.04403   -0.03673    0.00555
 40 Pd    0.00915   -0.00251   -0.02004
 41 Pd    0.00092    0.00931    0.00240
 42 Pd   -0.01155    0.01798   -0.01139
 43 Pd   -0.01680    0.02000    0.01775
 44 Pd    0.00981    0.01893    0.01249
 45 Au   -0.00225   -0.00853    0.02628
 46 Pd   -0.02102    0.02072    0.01279
 47 Pd   -0.00359    0.02532    0.01408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286829   -0.015051   10.041721    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094634    2.212239   10.034958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593092    4.028011   10.836853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806176    1.834050   10.823071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237814    3.703908   11.537164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437765    1.507212   11.540648    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964138    3.337476   12.475316    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142508    1.151092   12.459079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706778    2.928026   13.297664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915447    0.740072   13.281671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371474    2.583967   14.106780    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574463    0.406024   14.098063    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105115    2.198390   14.983118    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297673    0.014194   15.013483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791242    1.831891   15.749745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592597    4.005888   15.754122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489241    1.459729   16.550341    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304308    3.632229   16.528939    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192704    1.121221   17.514982    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995805    3.285211   17.480022    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907590    0.755356   18.194307    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677935    2.936046   18.177732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560351    0.410031   18.923199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343240    2.591708   18.907276    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.908116    4.388178    9.919356    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683145    6.561420   10.034277    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.215634    8.410962   10.657492    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362301    6.212373   10.791326    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853448    8.081578   11.527732    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059276    5.859444   11.503053    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.501201    7.707552   12.450492    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756305    5.497700   12.442313    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291373    7.292510   13.266190    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490968    5.091327   13.281680    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983699    6.950482   14.071015    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166132    4.731089   14.115667    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.683946    6.557956   14.990078    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888304    4.362825   14.970504    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.408076    6.206917   15.792515    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198050    8.440084   15.786830    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110421    5.833707   16.540701    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894275    8.061958   16.552770    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780199    5.472306   17.505904    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554847    7.685531   17.528611    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470344    5.111894   18.184081    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255289    7.354362   18.313070    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152109    4.753376   18.892039    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970389    6.989858   18.897879    ( 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 00:35:37  -137.767740  -3.08
iter:   2 00:36:56  -143.118351  -2.45  -2.47
iter:   3 00:38:15  -137.675406  -2.90  -1.92
iter:   4 00:39:34  -137.486289  -3.68  -2.68
iter:   5 00:40:51  -137.474355c -4.36  -3.24
iter:   6 00:42:09  -137.473848c -5.20  -3.44
iter:   7 00:43:26  -137.472899c -5.27  -3.61
iter:   8 00:44:43  -137.472825c -5.57  -3.77
iter:   9 00:46:01  -137.472896c -6.10  -3.90
iter:  10 00:47:17  -137.472536c -6.12  -4.02c
iter:  11 00:48:34  -137.473155c -6.28  -4.16c
iter:  12 00:49:50  -137.472537c -6.62  -4.09c
iter:  13 00:51:06  -137.472832c -6.96  -4.33c
iter:  14 00:52:24  -137.472689c -7.24  -4.21c
iter:  15 00:53:41  -137.472689c -7.25  -4.43c
iter:  16 00:54:58  -137.472580c -7.19  -4.51c
iter:  17 00:56:15  -137.472667c -7.67c -4.76c

Converged after 17 iterations.

Dipole moment: (-158.121086, 2.705598, 0.059791) |e|*Ang

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

Kinetic:       -239.097205
Potential:      +35.609529
External:        +0.000000
XC:             +70.748597
Entropy (-ST):   -2.531895
Local:           -3.467641
--------------------------
Free energy:   -138.738614
Extrapolated:  -137.472667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41408    1.49367
  0   358     -0.38015    1.35511
  0   359     -0.37233    1.32046
  0   360     -0.33691    1.15384

  1   357     -0.34144    1.17589
  1   358     -0.32475    1.09397
  1   359     -0.29992    0.97010
  1   360     -0.29060    0.92365


Fermi level: -0.30590

No gap

Forces in eV/Ang:
  0 Pd   -0.02110    0.01293    0.01872
  1 Pd   -0.02094   -0.00036   -0.00256
  2 Pd    0.00423    0.00022    0.01228
  3 Pd    0.00260   -0.00117    0.00376
  4 Pd   -0.00978   -0.00101    0.01186
  5 Pd    0.00237   -0.00656    0.00394
  6 Au    0.01401    0.01086    0.00594
  7 Au   -0.00057   -0.01441   -0.00302
  8 Pd   -0.00351    0.00210    0.01220
  9 Pd    0.01310    0.00270    0.00745
 10 Pd   -0.00390    0.00385   -0.01901
 11 Pd   -0.01203    0.00024   -0.01739
 12 Pd    0.00752    0.00190    0.00365
 13 Au    0.00884    0.00040    0.00162
 14 Pd    0.01487   -0.00521   -0.00690
 15 Pd    0.01874   -0.01888   -0.00316
 16 Pd   -0.00961    0.00967    0.00243
 17 Pd    0.00333   -0.00195   -0.01094
 18 Pd   -0.00617    0.00148   -0.00300
 19 Pd   -0.01116    0.00146   -0.01609
 20 Pd   -0.01605    0.00399   -0.00262
 21 Pd   -0.00075    0.00862   -0.00900
 22 Pd   -0.00651   -0.00076    0.00810
 23 Pd   -0.00447    0.00323    0.00437
 24 Au   -0.00414    0.00964    0.01769
 25 Pd   -0.00820    0.02355    0.00845
 26 Au    0.00064    0.00356    0.01017
 27 Pd   -0.00211   -0.00620    0.01431
 28 Pd    0.00255    0.00303   -0.01669
 29 Pd    0.00696   -0.00327   -0.03154
 30 Au    0.01400   -0.00078    0.00032
 31 Pd    0.00464   -0.01836   -0.00141
 32 Au   -0.00271    0.00244    0.00566
 33 Pd   -0.00090   -0.01288    0.01036
 34 Au    0.01942   -0.00138   -0.01753
 35 Pd   -0.00810   -0.00513   -0.01982
 36 Au   -0.00396   -0.01112    0.00827
 37 Pd    0.00530   -0.01205   -0.00689
 38 Pd    0.01349   -0.01564    0.00061
 39 Pd    0.01952   -0.01806   -0.00115
 40 Pd    0.00395   -0.00636    0.00247
 41 Pd    0.00465    0.00177   -0.00466
 42 Pd   -0.00576    0.00867   -0.00759
 43 Pd   -0.00397    0.01117    0.01033
 44 Pd   -0.00522    0.01343    0.00396
 45 Au   -0.01208    0.00746    0.00930
 46 Pd   -0.00464    0.01132    0.00517
 47 Pd   -0.00256    0.00499    0.01502

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.609    45.609   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.936   123.936   1.2% |
Hamiltonian:                                23.113     0.094   0.0% |
 Atomic:                                     7.419     6.456   0.1% |
  XC Correction:                             0.963     0.963   0.0% |
 Calculate atomic Hamiltonians:             10.442    10.442   0.1% |
 Communicate:                                0.280     0.280   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.820     4.820   0.0% |
LCAO initialization:                        99.809     0.307   0.0% |
 LCAO eigensolver:                           7.823     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 1.968     1.968   0.0% |
  Orbital Layouts:                           0.416     0.416   0.0% |
  Potential matrix:                          5.329     5.329   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              90.479    90.479   0.9% |
 Set positions (LCAO WFS):                   1.199     0.258   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.590     0.590   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               10291.907   623.837   5.9% |-|
 Davidson:                                8317.276  1409.502  13.3% |----|
  Apply H:                                 925.809   910.392   8.6% |--|
   HMM T:                                   15.417    15.417   0.1% |
  Subspace diag:                          1485.363     0.037   0.0% |
   calc_h_matrix:                         1144.681   210.893   2.0% ||
    Apply H:                               933.788   917.159   8.6% |--|
     HMM T:                                 16.629    16.629   0.2% |
   diagonalize:                             38.642    38.642   0.4% |
   rotate_psi:                             302.003   302.003   2.8% ||
  calc. matrices:                         3196.958  1329.484  12.5% |----|
   Apply H:                               1867.474  1836.242  17.3% |------|
    HMM T:                                  31.232    31.232   0.3% |
  diagonalize:                             777.624   777.624   7.3% |--|
  rotate_psi:                              522.020   522.020   4.9% |-|
 Density:                                  875.798     0.007   0.0% |
  Atomic density matrices:                   1.654     1.654   0.0% |
  Mix:                                     335.318   335.318   3.2% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          538.699   538.692   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              449.625     2.199   0.0% |
  Atomic:                                   65.564    42.613   0.4% |
   XC Correction:                           22.951    22.951   0.2% |
  Calculate atomic Hamiltonians:           267.858   267.858   2.5% ||
  Communicate:                               0.631     0.631   0.0% |
  Poisson:                                   1.296     1.296   0.0% |
  XC 3D grid:                              112.077   112.077   1.1% |
 Orthonormalize:                            25.371     0.003   0.0% |
  calc_s_matrix:                             4.279     4.279   0.0% |
  inverse-cholesky:                          0.748     0.748   0.0% |
  projections:                              13.793    13.793   0.1% |
  rotate_psi_s:                              6.550     6.550   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.955    45.955   0.4% |
-------------------------------------------------------------------
Total:                                             10630.953 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 00:56:38 2023
