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

User:   lacmarco@node492.cluster
Date:   Wed Mar 22 14:57:55 2023
Arch:   x86_64
Pid:    18846
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 ...

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

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

Reference energy: -10243855.690308

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: 223.42 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 15:01:44  -174.667692
iter:   2 15:03:12  -162.706724  -1.30  -1.20
iter:   3 15:04:38  -168.418584  -1.46  -1.27
iter:   4 15:06:03  -164.279355  -1.20  -1.26
iter:   5 15:07:30  -150.335561  -0.71  -1.31
iter:   6 15:08:58  -142.085739  -1.66  -1.66
iter:   7 15:10:25  -137.166911  -1.89  -1.76
iter:   8 15:11:51  -135.661302  -2.14  -1.82
iter:   9 15:13:20  -135.922795  -2.21  -1.95
iter:  10 15:14:45  -134.891773  -2.70  -2.02
iter:  11 15:16:12  -134.688031  -3.18  -2.12
iter:  12 15:17:40  -134.524277  -2.98  -2.18
iter:  13 15:19:07  -134.492874c -2.91  -2.28
iter:  14 15:20:33  -134.392718c -3.24  -2.34
iter:  15 15:21:59  -134.490832c -3.57  -2.44
iter:  16 15:23:28  -134.310068c -3.53  -2.45
iter:  17 15:24:57  -134.277977c -3.91  -2.61
iter:  18 15:26:26  -134.272032c -3.91  -2.78
iter:  19 15:27:57  -134.269358c -4.54  -2.90
iter:  20 15:29:28  -134.263544c -4.60  -2.98
iter:  21 15:31:01  -134.264745c -4.43  -3.04
iter:  22 15:32:33  -134.257296c -4.86  -3.13
iter:  23 15:34:06  -134.256030c -4.95  -3.29
iter:  24 15:35:39  -134.255412c -5.41  -3.47
iter:  25 15:37:11  -134.258760c -5.48  -3.56
iter:  26 15:38:42  -134.255462c -5.95  -3.47
iter:  27 15:40:14  -134.255914c -6.25  -3.67
iter:  28 15:41:45  -134.255560c -5.83  -3.72
iter:  29 15:43:15  -134.255715c -6.53  -3.81
iter:  30 15:44:45  -134.255454c -6.64  -3.92
iter:  31 15:46:16  -134.255521c -6.47  -4.02c
iter:  32 15:47:46  -134.255058c -6.53  -4.10c
iter:  33 15:49:16  -134.255398c -6.89  -3.97
iter:  34 15:50:48  -134.255341c -7.37  -4.20c
iter:  35 15:52:19  -134.255511c -6.73  -4.25c
iter:  36 15:53:50  -134.255380c -7.50c -4.34c

Converged after 36 iterations.

Dipole moment: (-157.521280, -0.152000, 0.118509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -224.557965
Potential:      +26.296901
External:        +0.000000
XC:             +68.656102
Entropy (-ST):   -2.583222
Local:           -3.358807
--------------------------
Free energy:   -135.546992
Extrapolated:  -134.255380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50571    1.47394
  0   350     -0.49172    1.41793
  0   351     -0.47593    1.35071
  0   352     -0.44554    1.21106

  1   349     -0.44710    1.21851
  1   350     -0.43335    1.15218
  1   351     -0.43054    1.13843
  1   352     -0.39657    0.96948


Fermi level: -0.40268

No gap

Forces in eV/Ang:
  0 Au    0.12318   -0.12042   -0.37487
  1 Pd    0.13155    0.04044    0.22635
  2 Pd    0.14688   -0.02687    0.12027
  3 Pd   -0.07085   -0.11616    0.09443
  4 Pd   -0.03087    0.36053   -0.53353
  5 Au   -0.51693    0.14418   -0.78766
  6 Pd    0.10508    0.00247   -0.03243
  7 Au    0.40718    0.01055    0.01908
  8 Pd   -0.28344   -0.01088   -0.02945
  9 Pd    0.23911   -0.01301   -0.05365
 10 Au   -0.07649   -0.10018    0.22600
 11 Pd   -0.17480   -0.22937    0.27467
 12 Pd    0.21771    0.04304    0.18319
 13 Pd   -0.14060   -0.19593    0.10758
 14 Pd   -0.03881    0.00421   -0.06207
 15 Au   -0.19610    0.17077    0.13977
 16 Pd   -0.01185   -0.35093    0.10237
 17 Pd    0.35018    0.11653    0.50383
 18 Pd    0.04668    0.05336    0.26693
 19 Pd    0.09114   -0.01627    0.02053
 20 Pd    0.08738    0.00819   -0.00096
 21 Pd   -0.20102   -0.03072   -0.01679
 22 Pd   -0.15626   -0.08049   -0.42498
 23 Au   -0.10300   -0.06532   -0.14467
 24 Au   -0.09791   -0.10068   -0.06609
 25 Au    0.00673   -0.02644   -0.12543
 26 Pd    0.25905   -0.08308    0.10552
 27 Pd    0.17357   -0.17937    0.14352
 28 Pd   -0.30923    0.04142   -0.09742
 29 Pd   -0.14293    0.17677   -0.24994
 30 Pd   -0.12244   -0.25310    0.28572
 31 Pd   -0.05341    0.05346    0.23674
 32 Pd    0.02687   -0.10274   -0.09349
 33 Pd   -0.10590    0.22406   -0.21030
 34 Pd    0.25188    0.05966   -0.07042
 35 Au    0.17941    0.19139    0.05771
 36 Pd   -0.07447    0.17125   -0.10841
 37 Pd   -0.03443    0.00848   -0.02472
 38 Pd   -0.09959    0.09624    0.17137
 39 Au   -0.03546    0.03463    0.04845
 40 Pd    0.08471   -0.20304    0.45023
 41 Pd    0.18671   -0.08506    0.14708
 42 Pd   -0.15603    0.06348    0.28417
 43 Pd    0.02788   -0.08149    0.22131
 44 Pd    0.05737    0.20301   -0.15830
 45 Pd   -0.04405   -0.10666   -0.17738
 46 Pd    0.07398    0.29614   -0.59425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293204   -0.012042    9.962513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089227    2.202689   10.022635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602795    4.028163   10.831413    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785835    1.820589   10.828829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277799    3.700461   11.585420    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.434007    1.480182   11.560008    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984173    3.298215   12.454917    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.219197    1.100378   12.460068    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662169    2.930438   13.274602    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919239    0.731581   13.272182    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375644    2.555067   14.119533    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570626    0.343504   14.124400    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097843    2.202949   14.934639    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266826   -0.019593   14.927077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789039    1.832625   15.729500    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.568497    4.047926   15.749683    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484514    1.430670   16.565330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315904    3.676062   16.605476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183147    1.104659   17.401173    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982779    3.296341   17.376533    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904065    0.733701   18.193770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670411    2.928455   18.192187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572480    0.358391   18.970754    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372993    2.558554   18.998786    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861468    4.387222    9.993391    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667118    6.593291    9.987457    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.204384    8.419831   10.829939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400650    6.211557   10.833738    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840335    8.065840   11.629031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061779    5.880730   11.613779    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551793    7.669948   12.486732    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763510    5.501959   12.481834    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283573    7.318543   13.268197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475109    5.152578   13.256516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998853    6.968342   14.089891    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.196420    4.782870   14.102704    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658998    6.613060   14.905478    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867815    4.398138   14.913848    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373334    6.239119   15.752843    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174933    8.431602   15.740551    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084543    5.842750   16.600116    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889929    8.053192   16.569800    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753248    5.502961   17.402897    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566825    7.687108   17.396611    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491437    5.150472   18.178037    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276481    7.318151   18.176128    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981063    6.991990   18.953828    ( 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 15:56:01  -148.773585  -1.37
iter:   2 15:57:32  -207.919448  -0.88  -1.67
iter:   3 15:59:03  -141.601793  -1.54  -1.33
iter:   4 16:00:34  -135.970928  -2.06  -1.93
iter:   5 16:02:06  -135.156331  -2.76  -2.29
iter:   6 16:03:39  -134.766129  -2.91  -2.41
iter:   7 16:05:16  -134.954233  -3.22  -2.52
iter:   8 16:06:50  -134.602827  -3.46  -2.41
iter:   9 16:08:28  -134.580124  -4.15  -2.77
iter:  10 16:10:01  -134.567531c -3.77  -2.86
iter:  11 16:11:36  -134.564659c -4.44  -3.02
iter:  12 16:13:07  -134.561442c -4.71  -3.11
iter:  13 16:14:39  -134.560929c -4.64  -3.22
iter:  14 16:16:11  -134.563390c -5.11  -3.37
iter:  15 16:17:43  -134.561571c -5.30  -3.40
iter:  16 16:19:17  -134.559715c -5.21  -3.33
iter:  17 16:20:49  -134.559486c -5.41  -3.70
iter:  18 16:22:20  -134.559577c -5.68  -3.88
iter:  19 16:23:53  -134.559851c -6.21  -3.97
iter:  20 16:25:26  -134.559650c -6.53  -3.99
iter:  21 16:26:59  -134.559196c -6.25  -4.07c
iter:  22 16:28:31  -134.559810c -6.69  -4.00c
iter:  23 16:30:03  -134.559524c -6.73  -4.14c
iter:  24 16:31:34  -134.559522c -7.12  -4.37c
iter:  25 16:33:06  -134.559598c -7.16  -4.43c
iter:  26 16:34:37  -134.559509c -7.14  -4.57c
iter:  27 16:36:09  -134.559548c -7.49c -4.68c

Converged after 27 iterations.

Dipole moment: (-155.628588, 1.223381, 0.115954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.454283
Potential:      +33.034299
External:        +0.000000
XC:             +69.511901
Entropy (-ST):   -2.577353
Local:           -3.362789
--------------------------
Free energy:   -135.848224
Extrapolated:  -134.559548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50942    1.47092
  0   350     -0.49619    1.41785
  0   351     -0.47605    1.33139
  0   352     -0.44913    1.20675

  1   349     -0.44860    1.20425
  1   350     -0.43677    1.14692
  1   351     -0.43195    1.12326
  1   352     -0.40453    0.98679


Fermi level: -0.40717

No gap

Forces in eV/Ang:
  0 Au    0.12342   -0.10735    0.00626
  1 Pd    0.04908   -0.02919    0.10610
  2 Pd   -0.06439    0.09807    0.01646
  3 Pd   -0.13715   -0.00287   -0.05712
  4 Pd    0.01898   -0.00385   -0.13176
  5 Au    0.11204   -0.10061   -0.25119
  6 Pd   -0.04401    0.11832    0.02437
  7 Au   -0.21504    0.03747    0.01204
  8 Pd    0.03777   -0.01207    0.05766
  9 Pd    0.08524   -0.05234    0.08858
 10 Au   -0.01010    0.00019   -0.08910
 11 Pd   -0.00120    0.04825   -0.03325
 12 Pd   -0.01332    0.02569    0.06295
 13 Pd    0.01604   -0.01214    0.02972
 14 Pd    0.05179   -0.01544   -0.00286
 15 Au    0.02187    0.02869    0.01682
 16 Pd    0.03443   -0.01973   -0.00071
 17 Pd    0.11095    0.06666    0.19073
 18 Pd    0.04878   -0.00637    0.15585
 19 Pd    0.10357   -0.04147    0.07164
 20 Pd   -0.01629    0.04197   -0.04043
 21 Pd   -0.06795    0.01978   -0.01532
 22 Pd   -0.06153   -0.00550   -0.16903
 23 Au   -0.16540   -0.02479   -0.06025
 24 Au    0.02221   -0.00472    0.02558
 25 Au    0.01632   -0.03737    0.04369
 26 Pd    0.04085   -0.04434   -0.03223
 27 Pd    0.00631    0.05158   -0.03493
 28 Pd   -0.00910   -0.04866   -0.10320
 29 Pd    0.02086    0.02378   -0.16448
 30 Pd   -0.07839    0.19250   -0.09265
 31 Pd   -0.09822    0.00839   -0.05233
 32 Pd    0.04802    0.00859    0.05828
 33 Pd    0.02999   -0.08936    0.08080
 34 Pd   -0.00479    0.00920    0.06476
 35 Au   -0.05222   -0.00457    0.03688
 36 Pd   -0.02697   -0.02936    0.12183
 37 Pd   -0.00959    0.06880    0.07010
 38 Pd   -0.00259   -0.03785   -0.03434
 39 Au    0.05084   -0.07098   -0.03924
 40 Pd    0.00618   -0.08332    0.14234
 41 Pd    0.00072   -0.09350   -0.09603
 42 Pd    0.00040   -0.01106    0.16278
 43 Pd    0.03563   -0.07081    0.17388
 44 Pd   -0.00241    0.04495   -0.02394
 45 Pd   -0.01962   -0.02768   -0.06463
 46 Pd    0.00621    0.19715   -0.25751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309875   -0.026798    9.956058    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097438    2.200079   10.039274    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598142    4.039021   10.835625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768575    1.818031   10.824014    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279409    3.706920   11.559922    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437099    1.471277   11.515793    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981082    3.311983   12.457121    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.202060    1.104925   12.461830    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.661121    2.928830   13.280724    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933702    0.725262   13.281426    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373008    2.553171   14.113529    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567140    0.344707   14.125805    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100468    2.206752   14.945447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265994   -0.024754   14.932585    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794302    1.830915   15.727980    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567277    4.054523   15.754310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488280    1.421661   16.567208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335477    3.686024   16.637244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189697    1.104942   17.424358    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996535    3.291220   17.385233    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903850    0.738724   18.189063    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658681    2.930160   18.190089    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562352    0.356212   18.943014    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351840    2.554429   18.989029    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862168    4.384747    9.995092    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669139    6.588451    9.990122    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214083    8.413098   10.828223    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404706    6.214103   10.832436    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833357    8.060991   11.615197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061460    5.886874   11.589918    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540358    7.687423   12.481461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751097    5.503956   12.480299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289656    7.317571   13.273164    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476558    5.146507   13.261858    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.003122    6.970551   14.096052    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.193801    4.786006   14.108086    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654444    6.612935   14.917530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866043    4.406278   14.921503    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371126    6.236573   15.752143    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180149    8.424035   15.736928    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086883    5.829199   16.625245    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893589    8.040720   16.561482    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750306    5.502895   17.427216    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571491    7.677336   17.421013    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492255    5.159573   18.172228    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273361    7.312899   18.165236    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983200    7.020524   18.912585    ( 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 16:38:22  -138.660894  -1.99
iter:   2 16:39:54  -165.279391  -1.40  -1.94
iter:   3 16:41:27  -137.164699  -2.00  -1.55
iter:   4 16:42:58  -134.925362  -2.55  -2.16
iter:   5 16:44:29  -134.731492  -3.33  -2.63
iter:   6 16:46:02  -134.665357c -3.68  -2.79
iter:   7 16:47:34  -134.663249c -4.13  -2.97
iter:   8 16:49:07  -134.659785c -4.54  -2.99
iter:   9 16:50:41  -134.649381c -4.49  -3.01
iter:  10 16:52:13  -134.644641c -4.68  -3.20
iter:  11 16:53:46  -134.644145c -5.19  -3.37
iter:  12 16:55:19  -134.642910c -5.22  -3.48
iter:  13 16:56:52  -134.642669c -5.49  -3.47
iter:  14 16:58:25  -134.642523c -5.60  -3.68
iter:  15 16:59:58  -134.642957c -5.94  -3.52
iter:  16 17:01:30  -134.642122c -6.11  -3.81
iter:  17 17:03:03  -134.641962c -6.10  -3.72
iter:  18 17:04:36  -134.641920c -6.28  -3.92
iter:  19 17:06:09  -134.642128c -6.45  -4.07c
iter:  20 17:07:42  -134.642001c -7.06  -4.29c
iter:  21 17:09:17  -134.642751c -6.60  -4.26c
iter:  22 17:10:50  -134.642193c -7.12  -4.14c
iter:  23 17:12:23  -134.642347c -7.38  -4.48c
iter:  24 17:13:56  -134.642401c -7.65c -4.65c

Converged after 24 iterations.

Dipole moment: (-155.037361, 1.999603, 0.111622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.462187
Potential:      +33.783310
External:        +0.000000
XC:             +69.677552
Entropy (-ST):   -2.564423
Local:           -3.358864
--------------------------
Free energy:   -135.924612
Extrapolated:  -134.642401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51517    1.46967
  0   350     -0.50099    1.41261
  0   351     -0.47977    1.32088
  0   352     -0.45579    1.20959

  1   349     -0.45381    1.20011
  1   350     -0.44017    1.13382
  1   351     -0.43738    1.12012
  1   352     -0.40899    0.97876


Fermi level: -0.41324

No gap

Forces in eV/Ang:
  0 Au    0.12337   -0.08090   -0.00872
  1 Pd    0.00686   -0.04456    0.04041
  2 Pd   -0.05024    0.01145    0.03668
  3 Pd   -0.01925    0.00861    0.01029
  4 Pd   -0.00196   -0.01872   -0.03608
  5 Au    0.01088    0.00190   -0.14372
  6 Pd   -0.05927    0.02705    0.08520
  7 Au   -0.04785    0.01165    0.04262
  8 Pd    0.06093   -0.01489   -0.02923
  9 Pd   -0.07019    0.01492   -0.00216
 10 Au    0.00359    0.02604   -0.03339
 11 Pd    0.06836    0.04972   -0.08183
 12 Pd   -0.04506   -0.00361    0.02869
 13 Pd    0.02279    0.01328    0.05227
 14 Pd    0.04276   -0.00585    0.02013
 15 Au    0.05904   -0.05036    0.02268
 16 Pd    0.06195    0.03945   -0.08961
 17 Pd    0.02594    0.00093    0.04869
 18 Pd    0.03479   -0.02800    0.07064
 19 Pd    0.06321   -0.03542    0.06709
 20 Pd   -0.04741    0.04817   -0.05810
 21 Pd   -0.01314    0.03282   -0.00668
 22 Pd   -0.03197    0.02084   -0.05011
 23 Au   -0.14424   -0.00541    0.00625
 24 Au    0.02023    0.00504   -0.01239
 25 Au    0.01221   -0.00786    0.02697
 26 Pd   -0.03370    0.00781    0.00758
 27 Pd   -0.01803    0.04487    0.00457
 28 Pd    0.03104   -0.01324   -0.06688
 29 Pd    0.00151   -0.01320   -0.06158
 30 Pd   -0.03357    0.05625   -0.03224
 31 Pd   -0.01596    0.03159   -0.00210
 32 Pd   -0.00262    0.03029   -0.00617
 33 Pd   -0.00924   -0.00097    0.03055
 34 Pd   -0.03772   -0.05342    0.01269
 35 Au   -0.03393   -0.03085    0.00560
 36 Pd    0.02479   -0.02654    0.04893
 37 Pd   -0.00231    0.04087    0.07283
 38 Pd    0.01910   -0.02949   -0.04723
 39 Au    0.01061   -0.02492    0.01369
 40 Pd   -0.02190   -0.06743    0.00436
 41 Pd    0.01316   -0.01957   -0.17930
 42 Pd    0.05610   -0.04071    0.11078
 43 Pd    0.01595   -0.01118    0.09536
 44 Pd   -0.01760   -0.01848    0.03913
 45 Pd   -0.00228    0.00414   -0.01490
 46 Pd   -0.03153    0.11485   -0.02174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.336339   -0.045997    9.948279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102957    2.192702   10.054096    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590285    4.044516   10.844119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758452    1.817152   10.824829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279371    3.710332   11.539164    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.434336    1.469824   11.468816    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971965    3.321270   12.470676    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.192750    1.108514   12.469237    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667032    2.925830   13.278186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930866    0.725070   13.283943    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371757    2.555387   14.108613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574461    0.350314   14.116720    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096871    2.208072   14.955839    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267668   -0.026742   14.943818    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802402    1.829428   15.729838    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573777    4.051078   15.761019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499066    1.420592   16.555244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.350501    3.691119   16.661943    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197974    1.101322   17.446689    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012330    3.283704   17.398987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897431    0.748074   18.178383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650143    2.935502   18.188103    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551998    0.357736   18.920442    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.320726    2.551362   18.984809    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864479    4.383517    9.993106    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671836    6.585163    9.993899    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215299    8.410903   10.829890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405314    6.220003   10.834205    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832199    8.057607   11.598742    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060031    5.889032   11.568912    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529638    7.699812   12.477638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743466    5.510127   12.481962    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291799    7.320753   13.273050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474532    5.146525   13.266261    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001630    6.963808   14.099526    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189555    4.784496   14.111566    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655760    6.610660   14.928344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864661    4.415667   14.935263    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372166    6.232138   15.746478    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183331    8.417774   15.738211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085300    5.811624   16.640094    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898983    8.032171   16.532442    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756147    5.497302   17.456319    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575973    7.671115   17.447099    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490475    5.162300   18.174377    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271379    7.310436   18.156993    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979948    7.051946   18.887536    ( 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 17:16:11  -135.899091  -2.15
iter:   2 17:17:43  -145.710933  -1.94  -2.20
iter:   3 17:19:13  -135.244946  -2.43  -1.78
iter:   4 17:20:39  -134.719036  -3.08  -2.44
iter:   5 17:22:14  -134.708510  -3.72  -2.94
iter:   6 17:23:43  -134.692851c -4.32  -2.98
iter:   7 17:25:12  -134.690969c -4.69  -3.16
iter:   8 17:26:41  -134.688040c -4.59  -3.23
iter:   9 17:28:10  -134.686460c -4.98  -3.40
iter:  10 17:29:39  -134.686768c -5.30  -3.53
iter:  11 17:31:08  -134.685833c -5.32  -3.65
iter:  12 17:32:37  -134.686125c -5.64  -3.54
iter:  13 17:34:05  -134.685554c -6.03  -3.87
iter:  14 17:35:34  -134.685749c -6.24  -3.85
iter:  15 17:37:04  -134.685452c -6.20  -4.00c
iter:  16 17:38:33  -134.685634c -6.36  -4.10c
iter:  17 17:40:01  -134.685407c -6.83  -4.26c
iter:  18 17:41:30  -134.685794c -6.92  -4.24c
iter:  19 17:43:00  -134.685503c -7.20  -4.24c
iter:  20 17:44:30  -134.685650c -7.07  -4.40c
iter:  21 17:46:00  -134.685581c -7.35  -4.47c
iter:  22 17:47:29  -134.685626c -7.60c -4.62c

Converged after 22 iterations.

Dipole moment: (-153.783328, 3.053488, 0.106795) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.152357
Potential:      +34.285420
External:        +0.000000
XC:             +69.805437
Entropy (-ST):   -2.550731
Local:           -3.348761
--------------------------
Free energy:   -135.960992
Extrapolated:  -134.685626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52204    1.46827
  0   350     -0.50694    1.40729
  0   351     -0.48631    1.31779
  0   352     -0.46217    1.20551

  1   349     -0.46175    1.20349
  1   350     -0.44622    1.12802
  1   351     -0.44298    1.11208
  1   352     -0.41542    0.97473


Fermi level: -0.42047

No gap

Forces in eV/Ang:
  0 Au    0.05064   -0.01319    0.00327
  1 Pd   -0.01088   -0.01892    0.00277
  2 Pd   -0.01890   -0.00940    0.01821
  3 Pd    0.02030    0.02231    0.03580
  4 Pd   -0.02893   -0.02368    0.03931
  5 Au    0.04372    0.00793   -0.05906
  6 Pd   -0.00161   -0.00331    0.04879
  7 Au   -0.03661   -0.00413    0.02524
  8 Pd    0.00852    0.00758   -0.01891
  9 Pd   -0.04823    0.02165   -0.00671
 10 Au    0.02696    0.03458   -0.05411
 11 Pd    0.02986    0.01156   -0.12320
 12 Pd   -0.02172   -0.01404    0.04605
 13 Pd    0.02864    0.00432    0.02402
 14 Pd    0.01051    0.00103   -0.04001
 15 Au    0.03692   -0.03964   -0.00883
 16 Pd    0.05212    0.03007   -0.05064
 17 Pd   -0.02710   -0.06118   -0.01682
 18 Pd   -0.03228    0.00342    0.01977
 19 Pd   -0.02077   -0.00095    0.03677
 20 Pd   -0.01518    0.02558   -0.03414
 21 Pd    0.02795    0.00561    0.02172
 22 Pd   -0.02429    0.03768   -0.02412
 23 Au   -0.06719   -0.00444    0.03318
 24 Au   -0.00442   -0.01358    0.01377
 25 Au    0.01252    0.01107    0.00128
 26 Pd   -0.01898    0.02382    0.01946
 27 Pd   -0.02630   -0.02006    0.02993
 28 Pd    0.01235    0.02376    0.00000
 29 Pd   -0.00243   -0.03342    0.02312
 30 Pd    0.02192    0.00633    0.00738
 31 Pd    0.01045    0.00207    0.02517
 32 Pd   -0.02826    0.00955   -0.01204
 33 Pd   -0.01738    0.03418   -0.00395
 34 Pd   -0.03954   -0.01700   -0.06898
 35 Au   -0.03069   -0.02064   -0.02936
 36 Pd    0.05738   -0.02616   -0.00586
 37 Pd    0.03822   -0.02903    0.04750
 38 Pd    0.01523   -0.01785   -0.00892
 39 Au   -0.00486    0.00149   -0.00673
 40 Pd    0.00914   -0.00369   -0.04030
 41 Pd    0.02348    0.01557   -0.07786
 42 Pd    0.02968    0.01081    0.03742
 43 Pd   -0.01044    0.02945    0.00791
 44 Pd    0.00425   -0.03447    0.06036
 45 Pd    0.00190   -0.00237    0.02604
 46 Pd   -0.03896    0.02947    0.05821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.350261   -0.053475    9.945914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103845    2.188549   10.059727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585906    4.045735   10.848786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756788    1.819358   10.829046    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275858    3.709218   11.536240    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.439126    1.469601   11.445565    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969672    3.324413   12.479815    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184586    1.109282   12.474161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668847    2.925979   13.276002    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926236    0.726982   13.284677    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374514    2.559869   14.100280    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579087    0.352793   14.099758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093965    2.207074   14.965303    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271374   -0.027451   14.949917    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805964    1.829055   15.724878    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579390    4.046368   15.761972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508289    1.422683   16.546772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.352886    3.685743   16.669248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196400    1.101126   17.456834    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014661    3.281428   17.407504    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894292    0.753821   18.171330    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650302    2.937460   18.190182    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545416    0.362460   18.908955    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.303243    2.549602   18.986803    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864357    4.381129    9.994590    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674222    6.585281    9.995005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214625    8.412559   10.832600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402797    6.218753   10.838357    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832322    8.059390   11.593628    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059236    5.886185   11.564407    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528720    7.704967   12.477480    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741670    5.511933   12.485566    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289425    7.322366   13.272007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.471982    5.150367   13.267064    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997128    6.960640   14.092154    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184690    4.782180   14.109269    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662655    6.607065   14.931133    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868974    4.414881   14.944961    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373922    6.228781   15.744319    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183956    8.415814   15.737223    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086526    5.805732   16.641568    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903704    8.030797   16.515888    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760543    5.497615   17.470220    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576154    7.672304   17.456591    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490823    5.159828   18.181567    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270787    7.308873   18.157099    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974702    7.065836   18.884138    ( 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 17:49:40  -134.860340  -2.75
iter:   2 17:51:09  -136.620025  -2.83  -2.64
iter:   3 17:52:38  -134.742268  -3.18  -2.13
iter:   4 17:54:06  -134.704788  -4.07  -2.94
iter:   5 17:55:36  -134.703447c -4.76  -3.34
iter:   6 17:57:08  -134.701930c -4.95  -3.40
iter:   7 17:58:39  -134.701490c -5.10  -3.53
iter:   8 18:00:11  -134.700870c -5.55  -3.70
iter:   9 18:01:42  -134.704030c -5.62  -3.68
iter:  10 18:03:14  -134.701160c -5.79  -3.61
iter:  11 18:04:45  -134.701220c -6.06  -3.98
iter:  12 18:06:17  -134.701219c -6.42  -4.09c
iter:  13 18:07:48  -134.701094c -6.54  -4.14c
iter:  14 18:09:20  -134.700876c -6.61  -4.31c
iter:  15 18:10:52  -134.701259c -7.07  -4.45c
iter:  16 18:12:24  -134.700827c -7.14  -4.31c
iter:  17 18:13:56  -134.700885c -7.44c -4.50c

Converged after 17 iterations.

Dipole moment: (-153.096192, 3.634216, 0.103953) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.451029
Potential:      +34.498673
External:        +0.000000
XC:             +69.859991
Entropy (-ST):   -2.545339
Local:           -3.335850
--------------------------
Free energy:   -135.973554
Extrapolated:  -134.700885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52595    1.46761
  0   350     -0.51134    1.40863
  0   351     -0.49091    1.32015
  0   352     -0.46618    1.20518

  1   349     -0.46611    1.20486
  1   350     -0.45046    1.12885
  1   351     -0.44698    1.11167
  1   352     -0.41945    0.97450


Fermi level: -0.42455

No gap

Forces in eV/Ang:
  0 Au    0.01391   -0.00005   -0.01256
  1 Pd   -0.01506    0.00028    0.00237
  2 Pd   -0.00512   -0.00625    0.00026
  3 Pd    0.02444    0.01346    0.02649
  4 Pd   -0.01460   -0.01184    0.02898
  5 Au    0.02607    0.00673   -0.03322
  6 Pd    0.00388   -0.02520    0.02216
  7 Au    0.01471   -0.00415    0.00384
  8 Pd    0.00815    0.00905   -0.01600
  9 Pd   -0.03572    0.01503   -0.00838
 10 Au   -0.00610    0.01157   -0.03251
 11 Pd    0.01280   -0.00210   -0.06627
 12 Pd   -0.00222   -0.00671    0.02724
 13 Pd    0.00653   -0.00091    0.00486
 14 Pd    0.00948   -0.00781   -0.02279
 15 Au    0.02432   -0.01361    0.00716
 16 Pd    0.00930    0.00776   -0.04174
 17 Pd   -0.03715   -0.03477   -0.02481
 18 Pd   -0.03575   -0.00235    0.01189
 19 Pd   -0.02997    0.02042    0.01981
 20 Pd   -0.00192    0.00572   -0.02588
 21 Pd    0.00025    0.00368   -0.00340
 22 Pd   -0.02170    0.01779   -0.01192
 23 Au   -0.00435   -0.00510    0.04539
 24 Au   -0.00813   -0.00825    0.02181
 25 Au    0.00488    0.01193    0.00411
 26 Pd    0.00203    0.00706    0.02333
 27 Pd   -0.00957   -0.03195    0.01844
 28 Pd    0.00511    0.01484    0.00281
 29 Pd   -0.01122   -0.01639    0.02835
 30 Pd    0.02463   -0.02190   -0.00305
 31 Pd    0.01632    0.00079    0.01257
 32 Pd   -0.02075   -0.00076   -0.01112
 33 Pd   -0.01748    0.02397   -0.01023
 34 Pd   -0.00856   -0.00405   -0.04821
 35 Au    0.01080   -0.00298   -0.00590
 36 Pd    0.02002   -0.00216   -0.01762
 37 Pd    0.01255   -0.01854    0.01741
 38 Pd    0.01319   -0.01304    0.03479
 39 Au   -0.00275   -0.00145    0.00468
 40 Pd    0.01415    0.02281   -0.03723
 41 Pd    0.01177    0.01861   -0.02325
 42 Pd    0.00559    0.02817    0.00211
 43 Pd   -0.00405    0.01744   -0.01769
 44 Pd    0.01334   -0.01381    0.02501
 45 Pd    0.00167   -0.00261    0.01576
 46 Pd   -0.02313   -0.00401    0.03573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.357805   -0.056887    9.943283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102298    2.187011   10.062772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583176    4.046018   10.850418    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758729    1.821940   10.833710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272926    3.707102   11.538322    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445139    1.469751   11.431300    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968915    3.322582   12.486243    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.182744    1.109257   12.476371    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671214    2.927172   13.273316    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919989    0.729380   13.284324    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374163    2.562877   14.092356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582593    0.353787   14.084751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092548    2.206026   14.972582    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273527   -0.027839   14.952826    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809033    1.827596   15.720308    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585016    4.043093   15.763663    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512701    1.424364   16.537726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.349103    3.679781   16.669466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191279    1.100474   17.463101    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012078    3.283352   17.413724    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892775    0.756817   18.164890    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649608    2.938903   18.189976    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539679    0.366391   18.902338    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.295775    2.548116   18.993663    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863400    4.379253    9.998381    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675780    6.586728    9.996441    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214975    8.413673   10.836621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400713    6.214307   10.841950    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833169    8.061570   11.591373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057478    5.883173   11.565633    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531263    7.704906   12.476023    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742716    5.512820   12.487962    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286103    7.322905   13.270495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468859    5.154234   13.266565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994501    6.958961   14.083665    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184509    4.780965   14.108202    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667294    6.605470   14.930524    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871817    4.412781   14.951113    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376439    6.225462   15.748503    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184202    8.414318   15.737469    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088900    5.806469   16.637705    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906813    8.032298   16.506207    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762824    5.501605   17.476273    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576024    7.674512   17.458520    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492808    5.157457   18.187142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270692    7.307844   18.158780    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969755    7.071291   18.886109    ( 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 18:16:07  -134.801897  -3.02
iter:   2 18:17:38  -136.346240  -2.98  -2.72
iter:   3 18:19:10  -134.716252  -3.34  -2.16
iter:   4 18:20:42  -134.710545  -4.31  -3.24
iter:   5 18:22:13  -134.709144c -5.08  -3.34
iter:   6 18:23:44  -134.708374c -5.21  -3.51
iter:   7 18:25:14  -134.708192c -5.34  -3.57
iter:   8 18:26:44  -134.708732c -5.67  -3.78
iter:   9 18:28:15  -134.707694c -5.91  -3.87
iter:  10 18:29:46  -134.708496c -6.07  -3.80
iter:  11 18:31:17  -134.708426c -6.26  -4.04c
iter:  12 18:32:49  -134.708101c -6.64  -4.08c
iter:  13 18:34:20  -134.708248c -6.93  -4.26c
iter:  14 18:35:51  -134.708141c -6.94  -4.22c
iter:  15 18:37:22  -134.707696c -6.76  -4.38c
iter:  16 18:38:53  -134.708053c -7.33  -4.39c
iter:  17 18:40:24  -134.707985c -7.67c -4.62c

Converged after 17 iterations.

Dipole moment: (-152.815007, 3.982506, 0.101658) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.654452
Potential:      +34.661177
External:        +0.000000
XC:             +69.893212
Entropy (-ST):   -2.543090
Local:           -3.336377
--------------------------
Free energy:   -135.979530
Extrapolated:  -134.707985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52758    1.46758
  0   350     -0.51391    1.41248
  0   351     -0.49295    1.32192
  0   352     -0.46834    1.20770

  1   349     -0.46766    1.20442
  1   350     -0.45272    1.13190
  1   351     -0.44908    1.11394
  1   352     -0.42130    0.97556


Fermi level: -0.42619

No gap

Forces in eV/Ang:
  0 Au    0.00209   -0.00322   -0.01414
  1 Pd   -0.00470    0.00629    0.00850
  2 Pd   -0.00096   -0.00653   -0.01084
  3 Pd    0.01517    0.00111    0.01527
  4 Pd   -0.00123   -0.00640    0.01850
  5 Au    0.00770   -0.00310   -0.01819
  6 Pd    0.00755   -0.01269    0.01455
  7 Au    0.01428   -0.00482    0.00232
  8 Pd    0.00088    0.00165    0.00143
  9 Pd    0.00082    0.00251    0.00917
 10 Au   -0.00388   -0.00862   -0.01821
 11 Pd   -0.00185   -0.00686   -0.02883
 12 Pd   -0.00157   -0.00081    0.02216
 13 Pd   -0.00339   -0.00321   -0.01073
 14 Pd    0.00425   -0.00046   -0.01824
 15 Au   -0.01083    0.01452    0.00415
 16 Pd   -0.00888   -0.00688   -0.00776
 17 Pd   -0.01055   -0.00961   -0.01044
 18 Pd   -0.01969   -0.00308    0.01420
 19 Pd   -0.02110    0.02414    0.00793
 20 Pd   -0.00486    0.00042   -0.01802
 21 Pd   -0.01215    0.00766   -0.01552
 22 Pd   -0.01617    0.00484   -0.02104
 23 Au    0.01409   -0.00815    0.02120
 24 Au   -0.00921    0.00358    0.02179
 25 Au   -0.00823    0.00453   -0.00251
 26 Pd    0.00945   -0.00182    0.01583
 27 Pd    0.00154   -0.01577   -0.00374
 28 Pd    0.00432    0.00949   -0.00065
 29 Pd   -0.00173   -0.00747    0.02205
 30 Pd    0.01353   -0.00527   -0.00775
 31 Pd   -0.00224   -0.00389    0.00750
 32 Pd   -0.00792   -0.00979    0.01695
 33 Pd   -0.00118    0.00420    0.01677
 34 Pd    0.01160    0.00917   -0.01254
 35 Au    0.01242    0.00441    0.01650
 36 Pd   -0.00549    0.00588   -0.00407
 37 Pd    0.01210   -0.00421    0.01014
 38 Pd    0.01040   -0.00483    0.02421
 39 Au   -0.00162   -0.00611   -0.00041
 40 Pd    0.01321    0.01559   -0.01995
 41 Pd    0.00675    0.00278   -0.00697
 42 Pd   -0.00279    0.02632   -0.01469
 43 Pd   -0.00537   -0.00074   -0.01675
 44 Pd    0.00756    0.00178    0.01586
 45 Pd    0.00231   -0.00123    0.01253
 46 Pd   -0.00829   -0.00437   -0.00457

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.669    31.668   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    155.936   155.936   1.2% |
Hamiltonian:                                20.772     0.102   0.0% |
 Atomic:                                     2.750     1.590   0.0% |
  XC Correction:                             1.160     1.160   0.0% |
 Calculate atomic Hamiltonians:             12.171    12.171   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.676     5.676   0.0% |
LCAO initialization:                       124.787     0.413   0.0% |
 LCAO eigensolver:                           8.155     0.002   0.0% |
  Calculate projections:                     0.090     0.090   0.0% |
  DenseAtomicCorrection:                     0.072     0.072   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.860     0.860   0.0% |
  Potential matrix:                          7.075     7.075   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             114.320   114.320   0.9% |
 Set positions (LCAO WFS):                   1.898     0.414   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.025     1.025   0.0% |
  ST tci:                                    0.366     0.366   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.843     0.843   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               12985.344   393.319   2.9% ||
 Davidson:                               11176.311  2246.925  16.8% |------|
  Apply H:                                 972.020   956.381   7.2% |--|
   HMM T:                                   15.639    15.639   0.1% |
  Subspace diag:                          1858.014     0.039   0.0% |
   calc_h_matrix:                         1306.336   324.961   2.4% ||
    Apply H:                               981.374   965.260   7.2% |--|
     HMM T:                                 16.114    16.114   0.1% |
   diagonalize:                             31.945    31.945   0.2% |
   rotate_psi:                             519.695   519.695   3.9% |-|
  calc. matrices:                         4038.201  2091.834  15.6% |-----|
   Apply H:                               1946.367  1914.995  14.3% |-----|
    HMM T:                                  31.371    31.371   0.2% |
  diagonalize:                            1003.275  1003.275   7.5% |--|
  rotate_psi:                             1057.875  1057.875   7.9% |--|
 Density:                                  871.476     0.008   0.0% |
  Atomic density matrices:                   1.922     1.922   0.0% |
  Mix:                                     324.849   324.849   2.4% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          544.549   544.542   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              502.818     2.449   0.0% |
  Atomic:                                   64.125    37.422   0.3% |
   XC Correction:                           26.703    26.703   0.2% |
  Calculate atomic Hamiltonians:           303.364   303.364   2.3% ||
  Communicate:                               0.452     0.452   0.0% |
  Poisson:                                   1.635     1.635   0.0% |
  XC 3D grid:                              130.792   130.792   1.0% |
 Orthonormalize:                            41.421     0.003   0.0% |
  calc_s_matrix:                             6.906     6.906   0.1% |
  inverse-cholesky:                          0.603     0.603   0.0% |
  projections:                              22.732    22.732   0.2% |
  rotate_psi_s:                             11.178    11.178   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.380    56.380   0.4% |
-------------------------------------------------------------------
Total:                                             13375.787 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 18:40:51 2023
