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

User:   lacmarco@node035.cluster
Date:   Wed Mar 22 17:08:53 2023
Arch:   x86_64
Pid:    68165
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: -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: 222.00 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             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                AAu            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Pd          
                PPd    Pd       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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 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 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 17:12:06  -173.582469
iter:   2 17:13:13  -162.065109  -1.30  -1.20
iter:   3 17:14:18  -158.382944  -1.55  -1.27
iter:   4 17:15:24  -193.878163  -0.79  -1.30
iter:   5 17:16:34  -152.774562  -0.75  -1.26
iter:   6 17:17:42  -140.594289  -1.78  -1.72
iter:   7 17:18:50  -136.386649  -1.87  -1.80
iter:   8 17:19:56  -136.518176  -2.45  -1.83
iter:   9 17:21:02  -135.172156  -2.03  -1.90
iter:  10 17:22:09  -134.383047  -2.62  -2.03
iter:  11 17:23:22  -134.212995  -2.96  -2.13
iter:  12 17:24:46  -134.023757  -3.21  -2.19
iter:  13 17:26:12  -133.905310c -3.07  -2.27
iter:  14 17:27:32  -133.894795c -3.21  -2.38
iter:  15 17:28:40  -133.817169c -3.45  -2.45
iter:  16 17:29:49  -133.796320c -3.57  -2.63
iter:  17 17:30:57  -133.794861c -4.07  -2.72
iter:  18 17:32:05  -133.804599c -4.11  -2.79
iter:  19 17:33:16  -133.776562c -4.13  -2.76
iter:  20 17:34:24  -133.776927c -4.68  -2.94
iter:  21 17:35:32  -133.774985c -4.73  -2.98
iter:  22 17:36:38  -133.772311c -4.44  -3.10
iter:  23 17:37:45  -133.772184c -5.44  -3.29
iter:  24 17:38:52  -133.775067c -5.14  -3.38
iter:  25 17:40:11  -133.771773c -5.08  -3.34
iter:  26 17:41:22  -133.771742c -6.10  -3.87
iter:  27 17:42:27  -133.771646c -6.36  -3.93
iter:  28 17:43:32  -133.771491c -6.03  -4.01c
iter:  29 17:44:38  -133.771581c -6.70  -4.28c
iter:  30 17:45:43  -133.771562c -7.47c -4.38c

Converged after 30 iterations.

Dipole moment: (-156.201491, 1.411163, 0.037871) |e|*Ang

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

Kinetic:       -217.225868
Potential:      +20.917866
External:        +0.000000
XC:             +67.223322
Entropy (-ST):   -2.599748
Local:           -3.387008
--------------------------
Free energy:   -135.071435
Extrapolated:  -133.771562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47403    1.45970
  0   350     -0.46314    1.41569
  0   351     -0.43394    1.28809
  0   352     -0.40609    1.15591

  1   349     -0.41712    1.20921
  1   350     -0.40584    1.15469
  1   351     -0.38508    1.05214
  1   352     -0.37845    1.01902


Fermi level: -0.37465

No gap

Forces in eV/Ang:
  0 Pd    0.07221    0.07880    0.45562
  1 Pd   -0.08659   -0.20903    0.26369
  2 Pd    0.10104   -0.11320    0.15100
  3 Pd    0.13772   -0.04465   -0.14194
  4 Pd   -0.20038   -0.07731   -0.21934
  5 Pd    0.09611    0.19458   -0.24258
  6 Au   -0.23778    0.11160    0.03589
  7 Pd   -0.35509   -0.05795   -0.06444
  8 Pd    0.28710    0.03839   -0.05639
  9 Au   -0.12686    0.11281    0.11770
 10 Pd    0.13452   -0.05244   -0.25477
 11 Pd    0.33349    0.17663   -0.00449
 12 Pd   -0.15207    0.04981    0.20583
 13 Pd    0.11315   -0.07242   -0.21078
 14 Pd   -0.30643    0.14123    0.00747
 15 Au   -0.11830    0.26598   -0.07575
 16 Au    0.18507   -0.18180   -0.05250
 17 Pd    0.46316    0.24359    0.15045
 18 Pd    0.29405   -0.04823    0.19547
 19 Pd    0.06885   -0.04905   -0.03675
 20 Pd   -0.10435    0.02546   -0.04679
 21 Pd   -0.28482    0.08527    0.10256
 22 Pd   -0.12882   -0.04678   -0.12905
 23 Au   -0.01582    0.03269    0.09635
 24 Au    0.10654    0.07754   -0.24048
 25 Pd    0.07967   -0.03927    0.28583
 26 Pd   -0.17159    0.08413   -0.13326
 27 Au    0.09358   -0.07055   -0.35899
 28 Au    0.20107    0.04265   -0.94267
 29 Pd   -0.19739    0.03635   -0.35244
 30 Pd    0.00394    0.13952    0.09559
 31 Pd    0.21271    0.04929    0.04751
 32 Pd   -0.20638   -0.08699    0.16795
 33 Pd    0.05224   -0.07319    0.05298
 34 Au   -0.05881   -0.38897    0.10679
 35 Pd   -0.19832   -0.04992    0.21807
 36 Pd    0.23239    0.01062   -0.15489
 37 Pd   -0.07576   -0.07390    0.10758
 38 Pd    0.09634    0.13213    0.05164
 39 Pd   -0.38019    0.05120    0.22158
 40 Pd   -0.18502   -0.28258    0.39251
 41 Au   -0.04498   -0.17001    0.36468
 42 Pd   -0.06019   -0.10058    0.37177
 43 Pd    0.30918   -0.26685    0.30923
 44 Pd    0.06682    0.22282   -0.14769
 45 Pd   -0.02393   -0.05679   -0.30114
 46 Pd   -0.02592    0.20880   -0.47402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288107    0.007880   10.045562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067413    2.177742   10.026369    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598211    4.019529   10.834487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806693    1.827739   10.805192    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260848    3.656678   11.616839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495311    1.485221   11.614515    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949887    3.309127   12.461749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142970    1.093527   12.451716    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719224    2.935365   13.271907    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882641    0.744162   13.289316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396745    2.559841   14.071456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621456    0.384104   14.096484    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060865    2.203626   14.936903    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292201   -0.007242   14.895242    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762278    1.846327   15.736453    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576277    4.057447   15.728131    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504207    1.447583   16.549843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327202    3.688768   16.570138    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207884    1.094499   17.394027    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980550    3.293063   17.370805    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884893    0.735427   18.189187    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662032    2.940053   18.204122    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575225    0.361763   19.000347    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381711    2.568355   19.022888    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881912    4.405044    9.975952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674411    6.592008   10.028583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161320    8.436552   10.806061    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392651    6.222440   10.783487    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.891366    8.065963   11.544507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056333    5.866688   11.603530    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564431    7.709209   12.467719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790123    5.501542   12.462911    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260248    7.320117   13.294342    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490924    5.122853   13.282845    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967784    6.923479   14.107612    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158647    4.758739   14.118740    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689683    6.596997   14.900831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863682    4.389900   14.927078    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392927    6.242707   15.740870    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140460    8.433260   15.757864    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057570    5.834795   16.594344    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.866760    8.044697   16.591561    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762832    5.486555   17.411657    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594955    7.668573   17.405402    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492382    5.152453   18.179097    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278493    7.323137   18.163752    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971074    6.983256   18.965851    ( 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 17:47:24  -141.320377  -1.38
iter:   2 17:48:37  -167.913040  -1.30  -1.84
iter:   3 17:49:47  -137.082372  -1.80  -1.51
iter:   4 17:50:58  -134.679837  -2.32  -2.07
iter:   5 17:52:08  -134.352071  -3.05  -2.39
iter:   6 17:53:18  -134.286518  -2.99  -2.52
iter:   7 17:54:28  -134.261079c -3.58  -2.51
iter:   8 17:55:38  -134.143503c -3.64  -2.57
iter:   9 17:56:47  -134.119451c -3.93  -2.77
iter:  10 17:57:56  -134.115955c -4.18  -2.92
iter:  11 17:59:06  -134.112254c -4.69  -3.02
iter:  12 18:00:16  -134.109481c -4.74  -3.11
iter:  13 18:01:26  -134.111139c -4.56  -3.24
iter:  14 18:02:36  -134.112988c -5.05  -3.28
iter:  15 18:03:51  -134.110125c -5.21  -3.30
iter:  16 18:05:11  -134.108150c -5.47  -3.37
iter:  17 18:06:21  -134.107971c -5.47  -3.58
iter:  18 18:07:31  -134.107237c -5.58  -3.68
iter:  19 18:08:40  -134.107275c -6.01  -3.90
iter:  20 18:09:50  -134.107488c -6.20  -3.95
iter:  21 18:11:00  -134.107254c -6.60  -3.94
iter:  22 18:12:10  -134.107286c -6.49  -4.02c
iter:  23 18:13:21  -134.107311c -6.63  -4.09c
iter:  24 18:14:31  -134.107294c -6.92  -4.25c
iter:  25 18:15:40  -134.107315c -7.18  -4.29c
iter:  26 18:16:49  -134.107392c -7.22  -4.36c
iter:  27 18:17:57  -134.107315c -7.17  -4.35c
iter:  28 18:19:05  -134.107349c -7.31  -4.29c
iter:  29 18:20:14  -134.107376c -7.62c -4.58c

Converged after 29 iterations.

Dipole moment: (-152.778944, 1.092926, 0.044125) |e|*Ang

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

Kinetic:       -229.707720
Potential:      +31.904644
External:        +0.000000
XC:             +68.349367
Entropy (-ST):   -2.594807
Local:           -3.356264
--------------------------
Free energy:   -135.404779
Extrapolated:  -134.107376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48122    1.45700
  0   350     -0.46890    1.40694
  0   351     -0.43798    1.27044
  0   352     -0.41068    1.13988

  1   349     -0.42168    1.19336
  1   350     -0.41321    1.15228
  1   351     -0.39267    1.05072
  1   352     -0.38569    1.01590


Fermi level: -0.38251

No gap

Forces in eV/Ang:
  0 Pd   -0.01370    0.00624    0.22599
  1 Pd   -0.00066   -0.07380    0.17380
  2 Pd    0.01834   -0.02372    0.01700
  3 Pd    0.00917    0.03828   -0.02170
  4 Pd   -0.07389    0.03480   -0.17056
  5 Pd   -0.03807    0.06189   -0.22647
  6 Au   -0.05829    0.10844   -0.00640
  7 Pd   -0.03582    0.00948    0.07665
  8 Pd    0.02070   -0.03278   -0.03133
  9 Au    0.07636   -0.14973   -0.02634
 10 Pd    0.06890    0.04962    0.03276
 11 Pd   -0.09660   -0.06184   -0.06533
 12 Pd   -0.14302   -0.00326    0.04185
 13 Pd    0.04121    0.00692    0.03216
 14 Pd    0.01920   -0.02782    0.00638
 15 Au    0.08174   -0.06806    0.09704
 16 Au    0.12720    0.06326   -0.00123
 17 Pd    0.01847   -0.00229    0.18602
 18 Pd    0.01808    0.03780    0.18315
 19 Pd    0.05107   -0.02160    0.10552
 20 Pd   -0.05145    0.06521    0.01753
 21 Pd   -0.03773    0.01842   -0.01194
 22 Pd   -0.03575    0.06755   -0.06343
 23 Au   -0.08793    0.03469   -0.06800
 24 Au    0.07193   -0.01282   -0.04518
 25 Pd    0.16222   -0.09914    0.11299
 26 Pd   -0.02378    0.03800    0.03357
 27 Au    0.02548   -0.05549   -0.17753
 28 Au   -0.09607    0.07635   -0.31503
 29 Pd   -0.04595    0.06231   -0.16821
 30 Pd   -0.02536   -0.00071    0.00451
 31 Pd   -0.01865    0.01502    0.00556
 32 Pd   -0.00483   -0.06201   -0.03387
 33 Pd    0.11441    0.02619   -0.06088
 34 Au    0.00619    0.08475   -0.06068
 35 Pd   -0.10882   -0.02273    0.03043
 36 Pd    0.00938    0.12204    0.03775
 37 Pd   -0.04057   -0.02063    0.04263
 38 Pd    0.02534   -0.00575   -0.01780
 39 Pd    0.00745   -0.02064   -0.00192
 40 Pd   -0.03138   -0.10828    0.21211
 41 Au    0.04107   -0.05690   -0.23372
 42 Pd   -0.00431   -0.06197    0.21123
 43 Pd    0.08985   -0.06289    0.14102
 44 Pd    0.05964   -0.01146   -0.07322
 45 Pd    0.01469   -0.04610   -0.05253
 46 Pd   -0.10351    0.08388   -0.11708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287928    0.010342   10.083611    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065484    2.164034   10.053782    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602665    4.014142   10.839836    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810778    1.831587   10.799445    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247312    3.659393   11.590779    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492586    1.497129   11.580948    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937509    3.325103   12.461711    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130909    1.093481   12.459954    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727940    2.932073   13.266777    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889512    0.727793   13.288523    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408252    2.564945   14.070133    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616453    0.380115   14.088197    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039691    2.204278   14.946538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299780   -0.007918   14.894781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758153    1.845850   15.737413    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584004    4.054582   15.738684    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.524101    1.451641   16.548569    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339391    3.693673   16.596669    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216418    1.098211   17.421158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988421    3.289310   17.383252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876218    0.744146   18.190387    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651230    2.944181   18.204812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567996    0.369235   18.989643    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370349    2.573402   19.016415    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893201    4.405089    9.965161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696450    6.578740   10.048843    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154681    8.443110   10.807430    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397840    6.213978   10.753575    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.883605    8.076446   11.484912    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046364    5.875275   11.574926    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561336    7.712095   12.470321    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792318    5.504476   12.464621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.255243    7.310487   13.293675    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506384    5.124576   13.276340    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967307    6.925814   14.102280    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140775    4.754825   14.127204    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695813    6.612526   14.902263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856980    4.385738   14.934716    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398157    6.244803   15.739739    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.133289    8.431763   15.762347    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.049692    5.815194   16.629306    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.870951    8.033939   16.570029    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761008    5.476641   17.446067    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.612812    7.655000   17.429675    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501285    5.155766   18.166768    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279824    7.316147   18.150747    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.957542    6.998224   18.941067    ( 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 18:21:56  -136.322700  -1.85
iter:   2 18:23:03  -139.960651  -1.99  -2.09
iter:   3 18:24:10  -135.909177  -2.30  -1.93
iter:   4 18:25:21  -134.301287  -3.10  -2.17
iter:   5 18:27:00  -134.268046  -3.47  -2.74
iter:   6 18:28:18  -134.223537c -4.00  -2.74
iter:   7 18:29:25  -134.213245c -4.16  -2.97
iter:   8 18:30:32  -134.210100c -4.25  -3.08
iter:   9 18:31:39  -134.210725c -4.84  -3.23
iter:  10 18:32:44  -134.209544c -5.04  -3.26
iter:  11 18:33:54  -134.207646c -5.07  -3.35
iter:  12 18:35:05  -134.207294c -5.28  -3.55
iter:  13 18:36:18  -134.207172c -5.73  -3.68
iter:  14 18:37:29  -134.207020c -5.66  -3.76
iter:  15 18:38:41  -134.206699c -6.00  -3.89
iter:  16 18:39:52  -134.206913c -6.08  -3.98
iter:  17 18:41:04  -134.206782c -6.38  -3.97
iter:  18 18:42:14  -134.206607c -6.64  -4.01c
iter:  19 18:43:30  -134.206621c -6.84  -4.22c
iter:  20 18:44:41  -134.206588c -6.93  -4.32c
iter:  21 18:45:52  -134.206527c -7.04  -4.44c
iter:  22 18:47:02  -134.206590c -7.39  -4.50c
iter:  23 18:48:12  -134.206577c -7.51c -4.59c

Converged after 23 iterations.

Dipole moment: (-153.813469, 0.777846, 0.048465) |e|*Ang

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

Kinetic:       -231.661878
Potential:      +33.387561
External:        +0.000000
XC:             +68.741892
Entropy (-ST):   -2.581728
Local:           -3.383289
--------------------------
Free energy:   -135.497441
Extrapolated:  -134.206577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49273    1.46984
  0   350     -0.47234    1.38668
  0   351     -0.44361    1.25826
  0   352     -0.41671    1.12902

  1   349     -0.42800    1.18410
  1   350     -0.42165    1.15321
  1   351     -0.40041    1.04820
  1   352     -0.39077    1.00007


Fermi level: -0.39076

No gap

Forces in eV/Ang:
  0 Pd   -0.02640   -0.02826    0.04685
  1 Pd    0.01975    0.00083    0.07669
  2 Pd   -0.03477    0.01535   -0.03634
  3 Pd   -0.06406    0.08555    0.01120
  4 Pd    0.02639    0.01866   -0.08842
  5 Pd   -0.05103   -0.01037   -0.08577
  6 Au    0.00731    0.01994    0.05678
  7 Pd    0.06648    0.05667    0.15452
  8 Pd   -0.04431   -0.01082    0.02962
  9 Au   -0.01644    0.02445   -0.04594
 10 Pd   -0.06270    0.01129    0.01672
 11 Pd   -0.03374    0.00625   -0.09542
 12 Pd    0.02429   -0.02469   -0.00102
 13 Pd   -0.02417    0.01103    0.08893
 14 Pd    0.05684   -0.04490   -0.02899
 15 Au    0.00559   -0.01356   -0.02989
 16 Au    0.02450   -0.04163   -0.05239
 17 Pd   -0.03471   -0.04343    0.11287
 18 Pd   -0.03280    0.00772    0.12110
 19 Pd    0.01923   -0.02129    0.08855
 20 Pd    0.03272    0.01186   -0.00739
 21 Pd    0.03215   -0.02383   -0.01250
 22 Pd   -0.04430    0.04025   -0.11062
 23 Au   -0.08652    0.03054    0.00478
 24 Au    0.03989   -0.02960    0.02013
 25 Pd    0.10229   -0.07886    0.01159
 26 Pd   -0.00798   -0.00228    0.04202
 27 Au    0.04062   -0.00920   -0.09567
 28 Au   -0.03320   -0.00494   -0.14071
 29 Pd    0.03666    0.02940   -0.05701
 30 Pd   -0.06153   -0.02480    0.02299
 31 Pd   -0.07340    0.01957    0.03952
 32 Pd    0.03534   -0.02155   -0.08944
 33 Pd   -0.02410    0.02540   -0.02471
 34 Au   -0.03348   -0.04713   -0.09592
 35 Pd    0.05111    0.03197   -0.01007
 36 Pd    0.00633   -0.04424    0.06947
 37 Pd    0.00355    0.04032    0.03032
 38 Pd   -0.01552   -0.04375   -0.05260
 39 Pd    0.08510   -0.00511   -0.04245
 40 Pd    0.05604   -0.03258    0.00371
 41 Au    0.06997    0.02496   -0.12245
 42 Pd    0.02259    0.00768    0.07791
 43 Pd   -0.05052    0.05501    0.04558
 44 Pd    0.03289   -0.05517    0.01883
 45 Pd    0.01869   -0.00209    0.05543
 46 Pd   -0.06057    0.09298    0.00286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285015    0.008068   10.105994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066717    2.157918   10.075045    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600351    4.013457   10.838056    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804777    1.843803   10.797827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244745    3.662018   11.568783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485808    1.501273   11.556743    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932409    3.333799   12.469616    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132724    1.100499   12.482571    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727410    2.929954   13.268605    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888289    0.726985   13.283230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404725    2.567562   14.069590    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613474    0.381340   14.072818    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.034902    2.201647   14.951324    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299972   -0.007327   14.904560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761613    1.841013   15.733910    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586071    4.054342   15.737289    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.535312    1.445663   16.540686    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342862    3.691666   16.621438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217434    1.099955   17.447631    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994089    3.284837   17.398632    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876907    0.748693   18.189341    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649504    2.943080   18.204309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558624    0.376514   18.970323    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.355093    2.579363   19.015923    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903049    4.401869    9.962244    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717744    6.563692   10.059379    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.149947    8.445637   10.812234    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405756    6.209448   10.728111    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878608    8.079460   11.438736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046312    5.882225   11.555096    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552186    7.710979   12.475093    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785173    5.508464   12.470875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256484    7.303790   13.283077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508485    5.127830   13.271496    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962141    6.916643   14.088791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140173    4.757407   14.130528    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.700730    6.611573   14.910553    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854655    4.389136   14.942153    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398614    6.240840   15.732839    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.138888    8.431087   15.760134    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.052997    5.802092   16.644377    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881190    8.032331   16.550320    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762897    5.473634   17.470683    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.614518    7.655627   17.446223    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509081    5.151499   18.164057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282515    7.313154   18.151289    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.944979    7.017261   18.929301    ( 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 18:49:54  -135.260946  -2.22
iter:   2 18:51:13  -141.755841  -2.06  -2.23
iter:   3 18:52:39  -134.857122  -2.48  -1.87
iter:   4 18:53:50  -134.310703  -3.21  -2.42
iter:   5 18:54:58  -134.269693  -3.76  -2.87
iter:   6 18:56:06  -134.264399c -4.35  -3.02
iter:   7 18:57:14  -134.256464c -4.63  -3.12
iter:   8 18:58:28  -134.254059c -4.64  -3.27
iter:   9 18:59:36  -134.253738c -5.14  -3.41
iter:  10 19:00:50  -134.252844c -5.25  -3.50
iter:  11 19:02:00  -134.253391c -5.42  -3.70
iter:  12 19:03:07  -134.252641c -5.80  -3.66
iter:  13 19:04:15  -134.252439c -6.08  -3.90
iter:  14 19:05:22  -134.252548c -6.20  -3.96
iter:  15 19:06:30  -134.252408c -6.42  -4.10c
iter:  16 19:07:38  -134.252355c -6.38  -4.09c
iter:  17 19:08:47  -134.252400c -6.80  -4.32c
iter:  18 19:09:55  -134.252401c -6.99  -4.33c
iter:  19 19:11:03  -134.252345c -7.32  -4.35c
iter:  20 19:12:11  -134.252379c -7.27  -4.48c
iter:  21 19:13:19  -134.252340c -7.32  -4.62c
iter:  22 19:14:28  -134.252367c -7.71c -4.66c

Converged after 22 iterations.

Dipole moment: (-154.237180, 0.943789, 0.048245) |e|*Ang

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

Kinetic:       -233.172114
Potential:      +34.551281
External:        +0.000000
XC:             +69.020189
Entropy (-ST):   -2.571021
Local:           -3.366213
--------------------------
Free energy:   -135.537877
Extrapolated:  -134.252367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50066    1.46726
  0   350     -0.47962    1.38114
  0   351     -0.45121    1.25365
  0   352     -0.42421    1.12368

  1   349     -0.43392    1.17118
  1   350     -0.43086    1.15627
  1   351     -0.40755    1.04099
  1   352     -0.39848    0.99569


Fermi level: -0.39934

No gap

Forces in eV/Ang:
  0 Pd   -0.00477   -0.01680    0.00387
  1 Pd    0.00308    0.02161    0.01631
  2 Pd   -0.00934    0.01840   -0.01646
  3 Pd   -0.05099    0.03167    0.02287
  4 Pd    0.02924    0.00450   -0.00018
  5 Pd   -0.02094   -0.02004    0.00207
  6 Au    0.02238    0.03284    0.05368
  7 Pd   -0.00375    0.01783    0.08923
  8 Pd   -0.05303    0.02605    0.01303
  9 Au    0.01396    0.01267   -0.03158
 10 Pd   -0.04918    0.03287   -0.01268
 11 Pd   -0.02401   -0.02392   -0.09219
 12 Pd    0.04759    0.01035    0.07329
 13 Pd    0.00004   -0.03469    0.05766
 14 Pd    0.04324   -0.00749   -0.01932
 15 Au   -0.01355   -0.02832   -0.00756
 16 Au   -0.01859    0.00771   -0.04347
 17 Pd   -0.01247   -0.04386   -0.00001
 18 Pd   -0.01755   -0.01573    0.05450
 19 Pd    0.00161   -0.01959    0.04148
 20 Pd    0.03247   -0.00495   -0.03450
 21 Pd    0.04347   -0.01255   -0.03272
 22 Pd   -0.02610    0.01898   -0.05727
 23 Au   -0.06704   -0.00477    0.05738
 24 Au   -0.00729   -0.00148    0.03489
 25 Pd    0.02376   -0.04003   -0.03049
 26 Pd   -0.00330   -0.01087    0.01514
 27 Au    0.05318   -0.00611   -0.02642
 28 Au    0.00064   -0.00901   -0.04817
 29 Pd    0.05577   -0.01537   -0.03525
 30 Pd   -0.01769   -0.00953    0.03216
 31 Pd   -0.04081    0.00324    0.01233
 32 Pd   -0.00653    0.01804   -0.05739
 33 Pd   -0.04036    0.00440   -0.05220
 34 Au   -0.00559    0.02768   -0.05546
 35 Pd    0.02466   -0.02278   -0.00478
 36 Pd   -0.02512   -0.04672    0.04135
 37 Pd    0.02706    0.00613    0.06329
 38 Pd    0.01662   -0.01138    0.00169
 39 Pd    0.04921   -0.02716   -0.02031
 40 Pd    0.05134    0.02868   -0.06187
 41 Au    0.00707   -0.01911   -0.06897
 42 Pd    0.02462    0.03845    0.01904
 43 Pd   -0.03257    0.02445    0.01103
 44 Pd   -0.00266   -0.00532    0.03490
 45 Pd   -0.01034    0.00555    0.02702
 46 Pd   -0.00864    0.06460    0.03039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283587    0.005405   10.120207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067032    2.156725   10.088735    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599131    4.014922   10.836219    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796201    1.852804   10.799525    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245878    3.663633   11.557607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480464    1.501790   11.544137    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931736    3.343970   12.480307    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129979    1.105211   12.504040    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721367    2.932887   13.270282    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890486    0.726844   13.277085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398174    2.573834   14.066500    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609357    0.378190   14.052970    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037238    2.202615   14.965805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301410   -0.012680   14.915579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767658    1.838753   15.730045    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585321    4.050507   15.736852    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.539315    1.444859   16.531308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.345222    3.685885   16.633302    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217213    1.098477   17.468455    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997396    3.279816   17.411273    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880518    0.750628   18.183829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653127    2.941670   18.199661    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550346    0.382512   18.953741    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338620    2.581313   19.023852    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.906922    4.400883    9.964346    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.731250    6.551017   10.061758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146507    8.445947   10.815778    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417255    6.205743   10.710923    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876753    8.080588   11.405863    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052712    5.883377   11.538566    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546225    7.710031   12.482100    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777760    5.510768   12.475097    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.254559    7.302815   13.271551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505299    5.129511   13.261431    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959403    6.916916   14.075819    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140677    4.754126   14.132700    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.700092    6.606334   14.919081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856849    4.390345   14.955387    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402263    6.238582   15.730920    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145865    8.426761   15.757699    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060114    5.798723   16.645773    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885912    8.026971   16.532053    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766758    5.476817   17.487128    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613538    7.656832   17.457357    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512554    5.150514   18.166328    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281913    7.311928   18.152816    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.937817    7.035678   18.925301    ( 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 19:16:09  -134.568306  -2.44
iter:   2 19:17:17  -134.486283  -2.85  -2.51
iter:   3 19:18:28  -134.381348c -3.50  -2.64
iter:   4 19:19:36  -134.291175c -4.02  -2.70
iter:   5 19:20:44  -134.279176c -4.52  -3.06
iter:   6 19:21:51  -134.276751c -4.64  -3.23
iter:   7 19:22:59  -134.275035c -4.89  -3.36
iter:   8 19:24:06  -134.274626c -5.05  -3.48
iter:   9 19:25:14  -134.274343c -5.42  -3.61
iter:  10 19:26:23  -134.274411c -5.47  -3.76
iter:  11 19:27:32  -134.274515c -5.79  -3.79
iter:  12 19:28:49  -134.274256c -6.09  -3.72
iter:  13 19:30:07  -134.273996c -6.43  -3.98
iter:  14 19:31:16  -134.274077c -6.34  -4.06c
iter:  15 19:32:34  -134.273973c -6.33  -4.23c
iter:  16 19:33:48  -134.273969c -6.91  -4.42c
iter:  17 19:34:56  -134.273957c -7.15  -4.43c
iter:  18 19:36:04  -134.273975c -7.33  -4.38c
iter:  19 19:37:12  -134.273916c -7.41c -4.53c

Converged after 19 iterations.

Dipole moment: (-154.380428, 1.340903, 0.047638) |e|*Ang

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

Kinetic:       -234.020827
Potential:      +35.196190
External:        +0.000000
XC:             +69.188392
Entropy (-ST):   -2.564141
Local:           -3.355600
--------------------------
Free energy:   -135.555987
Extrapolated:  -134.273916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50668    1.46432
  0   350     -0.48614    1.38005
  0   351     -0.45758    1.25178
  0   352     -0.43102    1.12388

  1   349     -0.44038    1.16965
  1   350     -0.43723    1.15431
  1   351     -0.41330    1.03592
  1   352     -0.40504    0.99459


Fermi level: -0.40612

No gap

Forces in eV/Ang:
  0 Pd    0.01105   -0.00935   -0.00963
  1 Pd   -0.01451    0.02076    0.00596
  2 Pd    0.01135   -0.00319   -0.00126
  3 Pd   -0.02041   -0.00533    0.02242
  4 Pd    0.02264   -0.01067    0.03881
  5 Pd   -0.00578   -0.00186    0.03679
  6 Au    0.00413   -0.01491    0.04289
  7 Pd   -0.00709    0.01228    0.02314
  8 Pd   -0.03045    0.02722   -0.00840
  9 Au   -0.01295    0.02525   -0.00665
 10 Pd   -0.02207    0.00480   -0.01408
 11 Pd    0.00861   -0.00605   -0.03592
 12 Pd    0.03636   -0.01219    0.05564
 13 Pd   -0.00323   -0.01970    0.03063
 14 Pd    0.01668   -0.01678   -0.02055
 15 Au    0.01729    0.01926    0.00343
 16 Au   -0.01838   -0.00347   -0.02820
 17 Pd   -0.01219   -0.01286   -0.01969
 18 Pd   -0.02641   -0.01731    0.01524
 19 Pd    0.00021    0.00673    0.02333
 20 Pd    0.01252   -0.00356   -0.04597
 21 Pd    0.01334    0.01464   -0.02470
 22 Pd   -0.00533   -0.00537   -0.02365
 23 Au   -0.02901   -0.02203    0.04945
 24 Au   -0.02689    0.00901    0.01700
 25 Pd   -0.00634    0.00260   -0.03028
 26 Pd   -0.00097   -0.00115   -0.00773
 27 Au    0.02873   -0.00045    0.00478
 28 Au    0.02247   -0.01389   -0.01204
 29 Pd    0.03648   -0.01489   -0.00586
 30 Pd    0.00724   -0.02312   -0.00153
 31 Pd    0.00230    0.01235   -0.00586
 32 Pd   -0.00647    0.00060   -0.01548
 33 Pd   -0.02088    0.00798   -0.02194
 34 Au   -0.01287    0.00638   -0.04349
 35 Pd    0.00052    0.00158   -0.00611
 36 Pd   -0.00388   -0.04268    0.00090
 37 Pd    0.00946    0.01817    0.04548
 38 Pd    0.00723   -0.02465    0.00743
 39 Pd    0.00602   -0.00881   -0.01602
 40 Pd    0.02109    0.02985   -0.05765
 41 Au   -0.00719    0.00072   -0.00373
 42 Pd    0.00957    0.02913    0.00408
 43 Pd   -0.01987    0.01413   -0.00836
 44 Pd   -0.01059    0.01050    0.02091
 45 Pd   -0.01022    0.00188    0.00703
 46 Pd    0.01987    0.02135    0.02266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284505    0.003355   10.124491    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065205    2.158642   10.094820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600320    4.014684   10.835532    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791038    1.855120   10.802851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248817    3.662890   11.558240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477780    1.502158   11.543760    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931614    3.345228   12.489140    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128495    1.108526   12.513989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715753    2.936990   13.269489    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889495    0.729507   13.274258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393689    2.576324   14.064083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608842    0.376381   14.042204    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041841    2.200909   14.977176    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301442   -0.016488   14.923196    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771767    1.835387   15.726115    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588144    4.051895   15.737624    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.538978    1.444143   16.524778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.344199    3.682575   16.635778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213535    1.096072   17.477843    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998775    3.279244   17.418915    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882898    0.751185   18.176257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655587    2.943368   18.195075    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546996    0.383947   18.945173    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329462    2.579262   19.032067    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.905044    4.401595    9.966842    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.735607    6.547055   10.059253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.145233    8.446185   10.816041    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.424425    6.204305   10.705280    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878571    8.079468   11.392528    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059044    5.882343   11.532037    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545141    7.706471   12.483752    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775764    5.513329   12.475668    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.253386    7.301942   13.265876    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502373    5.131377   13.255511    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956694    6.917761   14.065624    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140379    4.753722   14.132625    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699718    6.599759   14.921917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858316    4.393312   14.965308    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404183    6.234295   15.730929    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148825    8.424420   15.754681    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064771    5.800787   16.640003    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.886901    8.025576   16.524847    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769076    5.481094   17.493932    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610987    7.658914   17.460377    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512662    5.151305   18.169248    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280635    7.311508   18.154040    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.937620    7.044375   18.926358    ( 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 19:38:56  -134.323137  -2.99
iter:   2 19:40:01  -134.299306  -3.62  -2.93
iter:   3 19:41:33  -134.285095c -4.28  -3.11
iter:   4 19:42:41  -134.290384c -4.71  -3.37
iter:   5 19:43:48  -134.281997c -5.03  -3.19
iter:   6 19:44:55  -134.281440c -5.32  -3.51
iter:   7 19:46:03  -134.280910c -5.28  -3.64
iter:   8 19:47:17  -134.280873c -5.69  -3.86
iter:   9 19:48:34  -134.280961c -5.96  -3.95
iter:  10 19:49:42  -134.280827c -6.13  -4.05c
iter:  11 19:50:50  -134.281037c -6.25  -3.93
iter:  12 19:51:58  -134.280818c -6.41  -3.95
iter:  13 19:53:06  -134.280721c -6.90  -4.30c
iter:  14 19:54:21  -134.280742c -7.05  -4.41c
iter:  15 19:55:29  -134.280725c -7.02  -4.54c
iter:  16 19:56:37  -134.280674c -7.41c -4.73c

Converged after 16 iterations.

Dipole moment: (-154.248630, 1.645499, 0.047577) |e|*Ang

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

Kinetic:       -234.424364
Potential:      +35.526685
External:        +0.000000
XC:             +69.254816
Entropy (-ST):   -2.562193
Local:           -3.356714
--------------------------
Free energy:   -135.561770
Extrapolated:  -134.280674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50842    1.46103
  0   350     -0.48920    1.38211
  0   351     -0.46019    1.25193
  0   352     -0.43383    1.12498

  1   349     -0.44343    1.17195
  1   350     -0.43913    1.15100
  1   351     -0.41555    1.03425
  1   352     -0.40790    0.99601


Fermi level: -0.40870

No gap

Forces in eV/Ang:
  0 Pd    0.00949   -0.00068    0.00096
  1 Pd   -0.01498    0.01478    0.00394
  2 Pd    0.00906   -0.00174   -0.00768
  3 Pd   -0.00512   -0.00853    0.00472
  4 Pd    0.00750   -0.00204    0.04076
  5 Pd    0.00853   -0.00598    0.03025
  6 Au   -0.00478   -0.00570    0.02765
  7 Pd   -0.01600   -0.01264    0.00374
  8 Pd   -0.00578    0.02430    0.00672
  9 Au   -0.01442   -0.00237    0.00245
 10 Pd    0.00396   -0.00141   -0.00213
 11 Pd    0.01171   -0.01048   -0.01135
 12 Pd   -0.00148   -0.00352    0.03748
 13 Pd    0.00143   -0.01967   -0.00735
 14 Pd    0.01052    0.01000   -0.02081
 15 Au    0.01194    0.00787   -0.00596
 16 Au   -0.00689    0.00850   -0.00215
 17 Pd    0.00075   -0.00342   -0.00435
 18 Pd   -0.02241   -0.00516    0.00363
 19 Pd   -0.00792    0.01550    0.01053
 20 Pd   -0.00501   -0.00180   -0.03659
 21 Pd    0.00038    0.01571   -0.01702
 22 Pd    0.00244   -0.00716   -0.00546
 23 Au   -0.00685   -0.01939    0.01535
 24 Au   -0.01884   -0.00072    0.00642
 25 Pd    0.00403    0.00531   -0.02416
 26 Pd    0.00430    0.00535   -0.01096
 27 Au    0.00424   -0.00611    0.00823
 28 Au    0.01749    0.00281    0.00219
 29 Pd    0.00905   -0.01247   -0.00175
 30 Pd    0.02260   -0.00637   -0.01080
 31 Pd    0.01174   -0.00171   -0.01473
 32 Pd   -0.01253    0.00285    0.00630
 33 Pd    0.00087    0.00140   -0.00279
 34 Au    0.00173    0.00909   -0.01699
 35 Pd   -0.00902   -0.00701    0.00019
 36 Pd   -0.00365   -0.00334   -0.01572
 37 Pd    0.00377    0.00939    0.02020
 38 Pd    0.00797   -0.00294    0.00475
 39 Pd   -0.02122   -0.01530   -0.01132
 40 Pd   -0.00387    0.02276   -0.02639
 41 Au   -0.00699   -0.01080   -0.00534
 42 Pd   -0.00087    0.02307    0.00203
 43 Pd   -0.00341   -0.00327   -0.01468
 44 Pd   -0.00009    0.00980    0.01845
 45 Pd    0.00066   -0.00397   -0.01095
 46 Pd    0.01676    0.00186   -0.00015

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.350    34.350   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.666   130.666   1.3% ||
Hamiltonian:                                18.032     0.112   0.0% |
 Atomic:                                     1.870     1.002   0.0% |
  XC Correction:                             0.869     0.869   0.0% |
 Calculate atomic Hamiltonians:             10.744    10.744   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.214     5.214   0.1% |
LCAO initialization:                       112.571     0.388   0.0% |
 LCAO eigensolver:                           6.738     0.003   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.604     0.604   0.0% |
  Potential matrix:                          5.968     5.968   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             104.015   104.015   1.0% |
 Set positions (LCAO WFS):                   1.429     0.317   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.790     0.790   0.0% |
  ST tci:                                    0.256     0.256   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.895     0.895   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                                9742.204   446.287   4.4% |-|
 Davidson:                                8010.289  1480.185  14.7% |-----|
  Apply H:                                 869.905   852.727   8.5% |--|
   HMM T:                                   17.177    17.177   0.2% |
  Subspace diag:                          1397.322     0.041   0.0% |
   calc_h_matrix:                         1047.561   210.996   2.1% ||
    Apply H:                               836.565   818.930   8.1% |--|
     HMM T:                                 17.635    17.635   0.2% |
   diagonalize:                             27.296    27.296   0.3% |
   rotate_psi:                             322.423   322.423   3.2% ||
  calc. matrices:                         3005.310  1302.819  12.9% |----|
   Apply H:                               1702.491  1668.559  16.5% |------|
    HMM T:                                  33.932    33.932   0.3% |
  diagonalize:                             655.539   655.539   6.5% |--|
  rotate_psi:                              602.028   602.028   6.0% |-|
 Density:                                  808.217     0.008   0.0% |
  Atomic density matrices:                   5.525     5.525   0.1% |
  Mix:                                     311.154   311.154   3.1% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          491.405   491.398   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              449.930     2.422   0.0% |
  Atomic:                                   89.711    70.648   0.7% |
   XC Correction:                           19.063    19.063   0.2% |
  Calculate atomic Hamiltonians:           241.491   241.491   2.4% ||
  Communicate:                               1.755     1.755   0.0% |
  Poisson:                                   1.161     1.161   0.0% |
  XC 3D grid:                              113.390   113.390   1.1% |
 Orthonormalize:                            27.482     0.003   0.0% |
  calc_s_matrix:                             4.636     4.636   0.0% |
  inverse-cholesky:                          0.406     0.406   0.0% |
  projections:                              15.165    15.165   0.2% |
  rotate_psi_s:                              7.272     7.272   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      46.689    46.689   0.5% |
-------------------------------------------------------------------
Total:                                             10085.465 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 19:56:58 2023
