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

User:   lacmarco@node431.cluster
Date:   Wed Mar 22 23:42:21 2023
Arch:   x86_64
Pid:    28214
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.75 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:46:28  -176.823731
iter:   2 23:48:02  -164.912243  -1.34  -1.21
iter:   3 23:49:37  -165.906437  -1.36  -1.27
iter:   4 23:51:13  -188.382183  -0.80  -1.29
iter:   5 23:52:50  -156.463556  -0.77  -1.31
iter:   6 23:54:27  -142.651080  -1.75  -1.74
iter:   7 23:56:03  -139.210546  -2.01  -1.81
iter:   8 23:57:39  -139.957691  -2.17  -1.85
iter:   9 23:59:16  -137.935410  -2.51  -1.87
iter:  10 00:00:54  -137.198427  -2.52  -1.99
iter:  11 00:02:31  -137.151191  -2.56  -2.09
iter:  12 00:04:09  -137.122897c -3.13  -2.26
iter:  13 00:05:46  -137.226188c -3.35  -2.32
iter:  14 00:07:24  -137.126218c -3.44  -2.36
iter:  15 00:09:01  -136.970152c -3.30  -2.43
iter:  16 00:10:39  -136.893250c -3.62  -2.55
iter:  17 00:12:17  -136.872067c -4.12  -2.83
iter:  18 00:13:54  -136.869078c -4.49  -2.98
iter:  19 00:15:31  -136.884320c -4.36  -3.06
iter:  20 00:17:09  -136.865292c -4.74  -2.96
iter:  21 00:18:46  -136.865654c -5.25  -3.19
iter:  22 00:20:23  -136.863232c -5.05  -3.20
iter:  23 00:22:00  -136.863051c -5.23  -3.28
iter:  24 00:23:38  -136.862018c -5.31  -3.35
iter:  25 00:25:16  -136.862352c -5.61  -3.45
iter:  26 00:26:53  -136.863202c -5.68  -3.52
iter:  27 00:28:31  -136.861804c -5.67  -3.46
iter:  28 00:30:09  -136.861618c -6.24  -3.67
iter:  29 00:31:47  -136.861373c -6.12  -3.77
iter:  30 00:33:24  -136.861182c -6.23  -3.95
iter:  31 00:35:02  -136.861263c -6.61  -4.02c
iter:  32 00:36:40  -136.861124c -6.78  -4.11c
iter:  33 00:38:18  -136.861111c -6.76  -4.21c
iter:  34 00:39:57  -136.861120c -6.72  -4.33c
iter:  35 00:41:34  -136.861062c -7.55c -4.49c

Converged after 35 iterations.

Dipole moment: (-157.582990, -0.753829, -0.039198) |e|*Ang

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

Kinetic:       -222.060912
Potential:      +22.032115
External:        +0.000000
XC:             +67.928781
Entropy (-ST):   -2.619858
Local:           -3.451117
--------------------------
Free energy:   -138.170991
Extrapolated:  -136.861062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38308    1.51333
  0   358     -0.36868    1.45836
  0   359     -0.34960    1.37981
  0   360     -0.33037    1.29468

  1   357     -0.32616    1.27535
  1   358     -0.30369    1.16865
  1   359     -0.28571    1.08020
  1   360     -0.25517    0.92782


Fermi level: -0.26963

No gap

Forces in eV/Ang:
  0 Pd    0.07063   -0.01809    0.44322
  1 Pd   -0.13656   -0.11422    0.25174
  2 Pd    0.07070    0.14223    0.06805
  3 Au    0.31003   -0.10511   -0.73622
  4 Pd   -0.16864    0.08474   -0.44267
  5 Pd    0.12048    0.00941   -0.50889
  6 Au   -0.28907    0.42242   -0.02959
  7 Pd   -0.27673    0.00349   -0.29770
  8 Pd    0.10405    0.24133   -0.03063
  9 Au   -0.05350   -0.14525    0.23903
 10 Au    0.28373    0.05375   -0.08744
 11 Au    0.00589   -0.04185    0.02548
 12 Pd    0.00480    0.00734    0.23750
 13 Pd    0.28301    0.13218   -0.03020
 14 Pd   -0.22180    0.04108    0.29012
 15 Au   -0.11925   -0.06357    0.23189
 16 Pd    0.03345   -0.02932    0.41197
 17 Pd    0.20261   -0.08801    0.12224
 18 Pd    0.15755    0.03975    0.22943
 19 Pd    0.12425   -0.12185    0.16119
 20 Pd    0.04079   -0.01751   -0.16202
 21 Pd    0.00445   -0.07711   -0.00915
 22 Pd   -0.17025    0.11882   -0.38101
 23 Pd   -0.08799   -0.00308   -0.39093
 24 Pd    0.09545    0.12106    0.28867
 25 Pd    0.07479   -0.07828    0.50052
 26 Pd   -0.11157   -0.10900   -0.18238
 27 Pd   -0.06856   -0.03954    0.02774
 28 Pd    0.09175   -0.25457   -0.49500
 29 Pd    0.02310    0.08080   -0.41966
 30 Pd   -0.06544    0.00522   -0.40302
 31 Pd   -0.00164    0.14714   -0.25772
 32 Au   -0.10067   -0.21113   -0.00754
 33 Pd    0.04625   -0.02625   -0.30291
 34 Pd   -0.05115   -0.27455    0.14436
 35 Pd    0.07270    0.06802    0.19220
 36 Au   -0.12499   -0.11304   -0.26914
 37 Pd   -0.22220   -0.03273    0.03470
 38 Pd    0.29684    0.04409    0.06483
 39 Pd   -0.05236    0.05123    0.31020
 40 Pd    0.13219    0.03562   -0.07085
 41 Pd   -0.25910    0.00747    0.31337
 42 Pd   -0.20472   -0.11460    0.45507
 43 Au    0.11671    0.08206    0.85594
 44 Pd   -0.03472   -0.07626    0.07642
 45 Pd    0.08359    0.10272   -0.10472
 46 Au   -0.00460    0.00895    0.02738
 47 Pd   -0.02281    0.10396   -0.41093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287949   -0.001809   10.044322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062416    2.187223   10.025174    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595176    4.045072   10.826191    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823924    1.821694   10.745765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264022    3.672882   11.594506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497748    1.466704   11.587885    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944758    3.340209   12.455201    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150806    1.099672   12.428390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700919    2.955659   13.274483    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889977    0.718357   13.301450    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411665    2.570461   14.088189    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588696    0.362256   14.099481    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076552    2.199379   14.940070    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309187    0.013218   14.913300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770740    1.836312   15.764718    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576182    4.024492   15.758895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489045    1.462832   16.596290    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301147    3.655607   16.567317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194234    1.103297   17.397422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986090    3.285783   17.390598    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899407    0.731131   18.177664    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690959    2.923816   18.192951    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571082    0.378323   18.975152    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374494    2.564778   18.974160    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880804    4.409396   10.028867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673923    6.588107   10.050052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167322    8.417239   10.801149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376437    6.225540   10.822161    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880433    8.036242   11.589273    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078382    5.871133   11.596808    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557494    7.695779   12.417858    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768687    5.511326   12.432388    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270819    7.307704   13.276793    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490325    5.127547   13.247256    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968550    6.934921   14.111370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185749    4.770533   14.116153    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653946    6.584631   14.889406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849038    4.394017   14.919789    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.412977    6.233903   15.742189    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173243    8.433263   15.766726    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089291    5.866615   16.548008    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.845348    8.062445   16.586430    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.748379    5.485153   17.419986    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575708    7.703464   17.460073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482228    5.122546   18.201508    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289244    7.339089   18.183395    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178019    4.764626   19.015991    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971384    6.972772   18.972160    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:43:58  -147.847130  -1.27
iter:   2 00:45:36  -167.328099  -1.27  -1.75
iter:   3 00:47:15  -144.028486  -1.60  -1.54
iter:   4 00:48:53  -138.566475  -2.31  -1.89
iter:   5 00:50:33  -137.803773  -2.69  -2.22
iter:   6 00:52:12  -137.421456  -3.30  -2.31
iter:   7 00:53:52  -137.335075  -3.22  -2.53
iter:   8 00:55:31  -137.276965c -3.74  -2.62
iter:   9 00:57:10  -137.263248c -3.56  -2.77
iter:  10 00:58:49  -137.255751c -4.30  -2.89
iter:  11 01:00:29  -137.253315c -4.66  -2.98
iter:  12 01:02:09  -137.251796c -4.80  -3.02
iter:  13 01:03:48  -137.250154c -4.82  -3.08
iter:  14 01:05:27  -137.246378c -4.67  -3.17
iter:  15 01:07:06  -137.245150c -5.21  -3.31
iter:  16 01:08:44  -137.245824c -5.44  -3.43
iter:  17 01:10:23  -137.244943c -5.25  -3.47
iter:  18 01:12:02  -137.245471c -5.49  -3.58
iter:  19 01:13:41  -137.244791c -5.68  -3.66
iter:  20 01:15:20  -137.244408c -6.22  -3.80
iter:  21 01:16:59  -137.244425c -6.30  -3.96
iter:  22 01:18:39  -137.244420c -6.39  -4.03c
iter:  23 01:20:17  -137.244326c -6.50  -4.16c
iter:  24 01:21:56  -137.244366c -6.92  -4.10c
iter:  25 01:23:37  -137.244338c -7.15  -4.29c
iter:  26 01:25:18  -137.244295c -7.05  -4.24c
iter:  27 01:27:00  -137.244337c -7.13  -4.37c
iter:  28 01:28:41  -137.244368c -7.29  -4.54c
iter:  29 01:30:23  -137.244333c -7.81c -4.68c

Converged after 29 iterations.

Dipole moment: (-159.360181, -1.995501, -0.033746) |e|*Ang

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

Kinetic:       -228.365933
Potential:      +27.145777
External:        +0.000000
XC:             +68.729957
Entropy (-ST):   -2.622281
Local:           -3.442993
--------------------------
Free energy:   -138.555473
Extrapolated:  -137.244333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38829    1.50818
  0   358     -0.37539    1.45877
  0   359     -0.35482    1.37388
  0   360     -0.33438    1.28279

  1   357     -0.32735    1.25016
  1   358     -0.30869    1.16087
  1   359     -0.29151    1.07623
  1   360     -0.26580    0.94788


Fermi level: -0.27624

No gap

Forces in eV/Ang:
  0 Pd    0.04693   -0.04875    0.09412
  1 Pd   -0.00107   -0.05790    0.16874
  2 Pd    0.01961   -0.01195   -0.03887
  3 Au    0.05731   -0.09615   -0.21327
  4 Pd   -0.09027    0.08547   -0.29113
  5 Pd   -0.07803    0.05985   -0.24653
  6 Au   -0.01935   -0.08750    0.01442
  7 Pd    0.03503    0.03655    0.00425
  8 Pd   -0.05333   -0.02952   -0.07585
  9 Au   -0.00505    0.07198   -0.14465
 10 Au   -0.00555    0.03366   -0.02008
 11 Au    0.03381    0.06504   -0.00756
 12 Pd    0.04119   -0.01401    0.02293
 13 Pd   -0.00050   -0.04361    0.08637
 14 Pd   -0.00814    0.01944    0.00861
 15 Au    0.02738    0.04504    0.01046
 16 Pd    0.07845   -0.09019   -0.08703
 17 Pd    0.08915   -0.01189    0.01957
 18 Pd    0.07873    0.01495    0.19298
 19 Pd    0.04261   -0.00892    0.21313
 20 Pd   -0.03991    0.04775    0.05659
 21 Pd   -0.05661    0.01080    0.09936
 22 Pd   -0.17547    0.09591   -0.06889
 23 Pd   -0.02862    0.02917   -0.15017
 24 Pd    0.07484    0.01711    0.12900
 25 Pd    0.07373   -0.06265    0.11425
 26 Pd    0.03415   -0.00780   -0.01691
 27 Pd    0.04971   -0.02976   -0.07969
 28 Pd   -0.11420    0.03367   -0.22748
 29 Pd   -0.08803    0.14249   -0.27630
 30 Pd   -0.05613    0.07262    0.04227
 31 Pd   -0.06169    0.03130    0.01734
 32 Au    0.01115   -0.01126   -0.03307
 33 Pd    0.02502   -0.04072    0.01860
 34 Pd   -0.05473   -0.03415   -0.03167
 35 Pd   -0.05604    0.01021    0.03553
 36 Au    0.12012    0.02248    0.16080
 37 Pd   -0.00526   -0.06176    0.05165
 38 Pd   -0.07634   -0.00398    0.07447
 39 Pd   -0.03273   -0.00690    0.05590
 40 Pd    0.05398   -0.08075    0.02591
 41 Pd    0.10114   -0.05891   -0.07809
 42 Pd   -0.00979   -0.02086    0.21308
 43 Au    0.02683   -0.10324    0.28871
 44 Pd   -0.00604   -0.00291    0.03609
 45 Pd    0.05341   -0.00279    0.01576
 46 Au    0.01666    0.04259   -0.00671
 47 Pd   -0.06576    0.04089   -0.14622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295175   -0.008233   10.064721    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059608    2.177778   10.051112    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599003    4.046370   10.822685    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837132    1.807664   10.704793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249480    3.685183   11.549590    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490393    1.474341   11.547224    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936687    3.337589   12.456416    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149746    1.104291   12.423088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696318    2.956711   13.264440    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888300    0.724473   13.288123    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416532    2.575705   14.083976    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593021    0.369533   14.099039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081775    2.197779   14.947576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314668    0.010378   14.923461    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765382    1.839537   15.771472    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.577255    4.028854   15.764740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499467    1.451029   16.593524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316216    3.652403   16.572149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207121    1.105937   17.425943    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993828    3.282286   17.420291    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895237    0.736733   18.181536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683998    2.923650   18.205142    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545900    0.392591   18.959113    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369207    2.568349   18.947807    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891991    4.413896   10.050582    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684568    6.578774   10.074079    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169388    8.414133   10.795471    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381283    6.221060   10.812782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868012    8.035448   11.551256    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067874    5.890455   11.554189    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549224    7.704923   12.415227    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760975    5.518105   12.429498    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270235    7.302167   13.272528    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494346    5.121963   13.243639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960734    6.925291   14.110254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180195    4.773137   14.124342    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666453    6.585216   14.904155    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.844031    4.385686   14.926900    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.409287    6.234271   15.752731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168143    8.433407   15.779761    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098601    5.857260   16.549846    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.852865    8.055258   16.582846    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743150    5.480311   17.455428    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581335    7.692218   17.512782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480796    5.120690   18.207498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297531    7.340753   18.183306    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180003    4.770103   19.015691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962751    6.979899   18.945906    ( 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 01:32:51  -140.392699  -1.81
iter:   2 01:34:33  -139.562279  -1.93  -2.00
iter:   3 01:36:16  -141.310557  -2.41  -2.17
iter:   4 01:37:58  -137.454933  -2.93  -1.98
iter:   5 01:39:41  -137.393791  -3.69  -2.73
iter:   6 01:41:23  -137.371548c -3.84  -2.85
iter:   7 01:43:05  -137.366823c -4.19  -2.96
iter:   8 01:44:48  -137.361997c -4.38  -3.04
iter:   9 01:46:30  -137.358548c -4.63  -3.15
iter:  10 01:48:12  -137.363821c -5.06  -3.27
iter:  11 01:49:53  -137.358084c -5.10  -3.19
iter:  12 01:51:35  -137.356959c -5.04  -3.44
iter:  13 01:53:16  -137.357117c -5.47  -3.66
iter:  14 01:54:57  -137.356985c -5.85  -3.76
iter:  15 01:56:40  -137.356624c -5.93  -3.85
iter:  16 01:58:22  -137.356999c -6.06  -3.94
iter:  17 02:00:03  -137.356689c -6.25  -3.89
iter:  18 02:01:46  -137.356598c -6.65  -4.03c
iter:  19 02:03:28  -137.356629c -6.83  -4.12c
iter:  20 02:05:10  -137.356533c -6.82  -4.17c
iter:  21 02:06:51  -137.356533c -6.81  -4.24c
iter:  22 02:08:32  -137.356539c -7.02  -4.34c
iter:  23 02:10:13  -137.356603c -7.14  -4.46c
iter:  24 02:11:55  -137.356611c -7.05  -4.55c
iter:  25 02:13:36  -137.356621c -7.54c -4.39c

Converged after 25 iterations.

Dipole moment: (-159.088913, -1.552280, -0.029393) |e|*Ang

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

Kinetic:       -232.136858
Potential:      +30.186308
External:        +0.000000
XC:             +69.366013
Entropy (-ST):   -2.611850
Local:           -3.466159
--------------------------
Free energy:   -138.662546
Extrapolated:  -137.356621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39835    1.50383
  0   358     -0.38645    1.45812
  0   359     -0.36501    1.36941
  0   360     -0.34580    1.28367

  1   357     -0.33807    1.24776
  1   358     -0.31775    1.15026
  1   359     -0.30128    1.06894
  1   360     -0.27645    0.94498


Fermi level: -0.28747

No gap

Forces in eV/Ang:
  0 Pd    0.02673   -0.05227   -0.04544
  1 Pd    0.04530   -0.01835    0.01805
  2 Pd   -0.02835   -0.04087   -0.06212
  3 Au   -0.01868   -0.01145   -0.13473
  4 Pd    0.01263    0.02157   -0.11908
  5 Pd   -0.03511    0.03101   -0.08508
  6 Au   -0.03251    0.02735    0.03016
  7 Pd   -0.02403    0.02402    0.14495
  8 Pd   -0.04101   -0.04587   -0.05772
  9 Au    0.04921    0.00130   -0.07357
 10 Au   -0.02609   -0.00647   -0.07947
 11 Au   -0.02789    0.00127   -0.09555
 12 Pd    0.00289   -0.03329    0.01801
 13 Pd   -0.02032   -0.02159    0.08515
 14 Pd    0.05988   -0.01798   -0.03725
 15 Au    0.01844   -0.04114    0.00426
 16 Pd    0.05569   -0.05211   -0.13210
 17 Pd    0.02473   -0.00858   -0.04180
 18 Pd    0.00632   -0.01873    0.10911
 19 Pd    0.01196    0.01144    0.14664
 20 Pd   -0.02735    0.02947    0.07106
 21 Pd   -0.01377    0.03922    0.04714
 22 Pd   -0.10807    0.06074    0.01568
 23 Pd   -0.02416    0.02501   -0.02447
 24 Pd    0.03663   -0.04336    0.03397
 25 Pd    0.06197   -0.02741   -0.03785
 26 Pd    0.02322    0.02623   -0.03885
 27 Pd    0.01944    0.01348   -0.07354
 28 Pd   -0.05296    0.05886   -0.07324
 29 Pd   -0.03496   -0.01008   -0.12548
 30 Pd   -0.04422    0.04550    0.16497
 31 Pd   -0.06108    0.02464    0.17872
 32 Au   -0.00658    0.04532    0.00447
 33 Pd   -0.02694    0.01111    0.03416
 34 Pd    0.03043    0.05532   -0.07299
 35 Pd   -0.02248   -0.01678   -0.07641
 36 Au    0.00788    0.03166    0.10582
 37 Pd    0.06304    0.00222    0.03748
 38 Pd   -0.03877   -0.00392    0.04803
 39 Pd    0.03462   -0.01883   -0.06775
 40 Pd    0.00659   -0.05916   -0.02629
 41 Pd    0.10031   -0.02438   -0.15670
 42 Pd    0.05787   -0.02682    0.09342
 43 Au   -0.01044   -0.01385    0.15388
 44 Pd    0.01449   -0.01942    0.05507
 45 Pd    0.00897   -0.02242    0.06193
 46 Au   -0.00300    0.02487    0.03337
 47 Pd   -0.04751    0.04250    0.00874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303174   -0.019151   10.071891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063642    2.169592   10.067753    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597114    4.042491   10.812582    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843747    1.798821   10.657514    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243298    3.694620   11.507099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483623    1.482342   11.510815    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.924508    3.346459   12.461172    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141871    1.109915   12.439357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689523    2.953294   13.251051    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894515    0.725181   13.274596    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418285    2.577543   14.068807    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590531    0.372098   14.084426    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084392    2.192084   14.956590    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.317551    0.007676   14.940320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769494    1.838609   15.772344    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578931    4.023393   15.770881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512733    1.437816   16.577532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.328845    3.648597   16.569279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215418    1.104640   17.457408    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000472    3.281003   17.457113    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889875    0.743313   18.191902    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679122    2.928610   18.217223    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.516739    0.409339   18.949936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362153    2.573615   18.928130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903453    4.410637   10.068481    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699451    6.569717   10.084658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172308    8.415469   10.784714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385318    6.220806   10.798002    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856052    8.040799   11.517930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058543    5.897773   11.511944    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538169    7.715717   12.434248    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748396    5.526633   12.452502    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267624    7.304097   13.271398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492424    5.121076   13.243381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961601    6.926264   14.100463    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175459    4.772509   14.118416    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671027    6.588824   14.922838    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848767    4.382231   14.936030    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405806    6.234408   15.765283    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170736    8.431243   15.778719    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105155    5.844820   16.545565    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867916    8.048691   16.561390    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747233    5.472666   17.490299    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583561    7.686649   17.569369    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481991    5.115910   18.219461    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.303385    7.339342   18.191436    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180277    4.776279   19.021101    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951615    6.990747   18.931135    ( 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 02:16:03  -139.116827  -1.91
iter:   2 02:17:44  -141.224661  -2.06  -2.12
iter:   3 02:19:25  -140.387118  -2.37  -2.03
iter:   4 02:21:07  -137.503380  -3.05  -2.06
iter:   5 02:22:49  -137.450727  -3.59  -2.82
iter:   6 02:24:30  -137.435920c -4.02  -2.91
iter:   7 02:26:11  -137.431164c -4.36  -3.05
iter:   8 02:27:53  -137.429383c -4.40  -3.14
iter:   9 02:29:34  -137.427269c -4.85  -3.21
iter:  10 02:31:16  -137.426320c -5.07  -3.33
iter:  11 02:32:58  -137.425165c -4.98  -3.48
iter:  12 02:34:39  -137.424958c -5.55  -3.68
iter:  13 02:36:21  -137.424457c -5.83  -3.80
iter:  14 02:38:02  -137.424710c -5.91  -3.88
iter:  15 02:39:44  -137.424409c -6.09  -3.92
iter:  16 02:41:26  -137.424442c -6.43  -4.01c
iter:  17 02:43:08  -137.424513c -6.69  -4.12c
iter:  18 02:44:50  -137.424464c -6.88  -4.16c
iter:  19 02:46:33  -137.424502c -6.63  -4.22c
iter:  20 02:48:15  -137.424453c -6.99  -4.33c
iter:  21 02:49:57  -137.424573c -7.14  -4.41c
iter:  22 02:51:40  -137.424458c -7.14  -4.30c
iter:  23 02:53:22  -137.424475c -7.57c -4.71c

Converged after 23 iterations.

Dipole moment: (-158.769356, -0.725603, -0.025597) |e|*Ang

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

Kinetic:       -237.554700
Potential:      +34.612764
External:        +0.000000
XC:             +70.283324
Entropy (-ST):   -2.596270
Local:           -3.467729
--------------------------
Free energy:   -138.722610
Extrapolated:  -137.424475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41007    1.49603
  0   358     -0.40059    1.45944
  0   359     -0.37713    1.36213
  0   360     -0.36241    1.29652

  1   357     -0.35403    1.25785
  1   358     -0.32898    1.13769
  1   359     -0.31422    1.06470
  1   360     -0.28634    0.92549


Fermi level: -0.30127

No gap

Forces in eV/Ang:
  0 Pd    0.00681   -0.02901   -0.01699
  1 Pd    0.04243   -0.01145   -0.02668
  2 Pd   -0.04249   -0.00244   -0.01369
  3 Au   -0.05835    0.03067   -0.03568
  4 Pd    0.03072   -0.02195    0.00191
  5 Pd    0.01797   -0.01486    0.00168
  6 Au    0.00555   -0.00947    0.03008
  7 Pd    0.00428   -0.01586    0.06477
  8 Pd   -0.02828   -0.01790   -0.05313
  9 Au   -0.01208    0.03433   -0.06965
 10 Au   -0.06667    0.00729   -0.05837
 11 Au   -0.00329    0.01575   -0.10021
 12 Pd    0.02289   -0.00940    0.03567
 13 Pd   -0.03240   -0.01219    0.09298
 14 Pd    0.03977   -0.03309   -0.01405
 15 Au    0.03990   -0.04193   -0.01673
 16 Pd    0.01813   -0.02047   -0.06659
 17 Pd   -0.00942   -0.00493   -0.05376
 18 Pd   -0.02091   -0.03300    0.01786
 19 Pd   -0.01754    0.01465    0.02862
 20 Pd   -0.00760   -0.01411   -0.00693
 21 Pd    0.02365    0.01972   -0.00766
 22 Pd   -0.03254    0.02026    0.00454
 23 Pd   -0.02098    0.00307    0.02974
 24 Pd    0.02133   -0.03534    0.00015
 25 Pd    0.01704   -0.00280    0.00115
 26 Pd   -0.01892    0.03876   -0.00796
 27 Pd   -0.02839    0.04297    0.00633
 28 Pd    0.03350    0.00614   -0.01110
 29 Pd    0.00394   -0.03856   -0.00738
 30 Pd    0.00111   -0.01251    0.06083
 31 Pd   -0.00169    0.02057    0.07422
 32 Au   -0.00520    0.02319   -0.02123
 33 Pd   -0.04488    0.03484    0.00225
 34 Pd   -0.00559    0.03099   -0.06840
 35 Pd   -0.00903    0.01993   -0.07526
 36 Au    0.01665   -0.00713    0.10936
 37 Pd    0.03659    0.00143    0.05214
 38 Pd   -0.00836   -0.01307    0.02764
 39 Pd    0.06108   -0.02531   -0.03249
 40 Pd   -0.00047   -0.00664   -0.02936
 41 Pd    0.02206    0.00008   -0.03436
 42 Pd    0.04641    0.01768    0.00599
 43 Au   -0.03995    0.03422    0.04087
 44 Pd    0.03325   -0.00986    0.02954
 45 Pd   -0.01181   -0.02054    0.02829
 46 Au   -0.01509    0.00562    0.02256
 47 Pd   -0.00015    0.03937    0.02212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306754   -0.026002   10.074909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069327    2.164946   10.071428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591765    4.042006   10.808563    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839824    1.799127   10.636228    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243869    3.695316   11.492151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484152    1.482892   11.497347    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921009    3.347850   12.466175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139954    1.109475   12.449594    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684164    2.951101   13.240006    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893729    0.730239   13.261714    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411181    2.579695   14.057279    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590172    0.375490   14.068229    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088630    2.189546   14.964760    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315320    0.005564   14.957194    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774261    1.834537   15.772359    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584365    4.017091   15.771266    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519133    1.430951   16.566433    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332536    3.646534   16.562516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216324    1.100432   17.470160    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000762    3.281906   17.472282    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887421    0.743353   18.192979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680477    2.931951   18.220043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.503068    0.417438   18.945602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357055    2.575484   18.923805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910216    4.406214   10.075566    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706172    6.566181   10.091390    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170269    8.420189   10.780307    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382708    6.225817   10.794894    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856929    8.041787   11.503725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056012    5.896711   11.496161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534942    7.717298   12.444510    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744762    5.532327   12.465728    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266048    7.306237   13.267782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486701    5.124779   13.242265    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959882    6.928555   14.089722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172857    4.775583   14.108822    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675336    6.588302   14.942114    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853273    4.380606   14.945763    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404446    6.232867   15.772926    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178600    8.427615   15.776751    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107930    5.840456   16.540832    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873940    8.046549   16.553142    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752950    5.472597   17.503674    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579711    7.688977   17.594986    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486381    5.113205   18.226706    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304234    7.336843   18.196463    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178549    4.778941   19.025206    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948286    6.999317   18.926693    ( 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 02:55:50  -137.785096  -2.54
iter:   2 02:57:31  -137.799654  -2.82  -2.48
iter:   3 02:59:11  -138.036414c -3.26  -2.52
iter:   4 03:00:53  -137.452527  -3.78  -2.34
iter:   5 03:02:34  -137.448564  -4.57  -3.18
iter:   6 03:04:14  -137.445946c -4.72  -3.28
iter:   7 03:05:53  -137.444590c -4.93  -3.42
iter:   8 03:07:32  -137.444187c -5.21  -3.56
iter:   9 03:09:12  -137.443590c -5.45  -3.66
iter:  10 03:10:51  -137.443575c -5.59  -3.87
iter:  11 03:12:31  -137.444128c -6.00  -4.00
iter:  12 03:14:09  -137.443408c -6.31  -3.80
iter:  13 03:15:48  -137.443495c -6.39  -4.11c
iter:  14 03:17:27  -137.443345c -6.58  -4.27c
iter:  15 03:19:06  -137.443433c -6.72  -4.40c
iter:  16 03:20:45  -137.443384c -7.12  -4.46c
iter:  17 03:22:23  -137.443417c -7.32  -4.56c
iter:  18 03:24:02  -137.443358c -7.47c -4.48c

Converged after 18 iterations.

Dipole moment: (-158.233916, -0.223822, -0.025304) |e|*Ang

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

Kinetic:       -239.299020
Potential:      +36.012052
External:        +0.000000
XC:             +70.605002
Entropy (-ST):   -2.589561
Local:           -3.466611
--------------------------
Free energy:   -138.738138
Extrapolated:  -137.443358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41674    1.49522
  0   358     -0.40722    1.45848
  0   359     -0.38353    1.36004
  0   360     -0.37136    1.30597

  1   357     -0.36239    1.26475
  1   358     -0.33493    1.13315
  1   359     -0.32076    1.06298
  1   360     -0.29079    0.91344


Fermi level: -0.30815

No gap

Forces in eV/Ang:
  0 Pd   -0.00708    0.00437   -0.00261
  1 Pd    0.00123    0.00476   -0.02667
  2 Pd    0.00418   -0.00058    0.01082
  3 Au   -0.00486   -0.00096    0.00565
  4 Pd    0.01152   -0.01702    0.03301
  5 Pd    0.01303   -0.01520    0.00555
  6 Au    0.00435    0.00742    0.01839
  7 Pd   -0.00982   -0.01534    0.02787
  8 Pd   -0.01529    0.00994   -0.02480
  9 Au   -0.00881    0.00468   -0.02753
 10 Au   -0.00594    0.00831   -0.03512
 11 Au   -0.01690   -0.02510   -0.04420
 12 Pd   -0.00790   -0.00278    0.01975
 13 Pd    0.00352   -0.00442    0.03149
 14 Pd    0.02694   -0.02009   -0.00865
 15 Au    0.01873   -0.02967   -0.00559
 16 Pd   -0.01591    0.01197   -0.00555
 17 Pd   -0.01144   -0.00905   -0.02134
 18 Pd   -0.01499   -0.01487   -0.00059
 19 Pd   -0.00708    0.00457   -0.00515
 20 Pd   -0.01399   -0.00113   -0.02663
 21 Pd    0.01305    0.01416   -0.03310
 22 Pd    0.00537    0.01116    0.01401
 23 Pd   -0.00713   -0.01605    0.01998
 24 Pd   -0.00816    0.00039   -0.00598
 25 Pd   -0.01552    0.00506   -0.00085
 26 Pd    0.00024   -0.00465    0.00214
 27 Pd   -0.00798    0.00445    0.03015
 28 Pd    0.01874    0.00335    0.00201
 29 Pd    0.01292   -0.02220    0.02009
 30 Pd    0.02073   -0.01758    0.03618
 31 Pd    0.00384    0.00367    0.02969
 32 Au   -0.00980    0.02329    0.00632
 33 Pd   -0.02748    0.02271   -0.00433
 34 Pd    0.01463    0.02758   -0.03284
 35 Pd   -0.00679    0.00324   -0.04232
 36 Au   -0.01425    0.00415    0.04935
 37 Pd    0.01776    0.00288    0.02916
 38 Pd    0.01613   -0.00134    0.00936
 39 Pd    0.02668   -0.01921   -0.02739
 40 Pd    0.00207    0.01248   -0.00275
 41 Pd   -0.00881    0.01117   -0.00699
 42 Pd    0.02413    0.01473   -0.00624
 43 Au   -0.01630    0.01172    0.02669
 44 Pd    0.00805    0.01154    0.00252
 45 Pd   -0.02264   -0.00795    0.00614
 46 Au   -0.00342   -0.00358   -0.00062
 47 Pd    0.01657    0.00995    0.01767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306726   -0.026888   10.075710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070422    2.164420   10.069572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591522    4.041807   10.809074    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838933    1.798489   10.631885    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244934    3.693713   11.492145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485543    1.481345   11.494240    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920764    3.348744   12.469510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138425    1.107609   12.454977    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680983    2.951926   13.234443    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892429    0.732044   13.255196    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.409257    2.581341   14.050555    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588069    0.373117   14.059627    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088537    2.188661   14.968937    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315487    0.004425   14.964668    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778505    1.831331   15.771354    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587849    4.012345   15.770740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518602    1.430829   16.563424    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332230    3.644902   16.558706    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215001    1.097860   17.473425    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000165    3.282572   17.475467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884959    0.743483   18.189973    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682098    2.934422   18.216754    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.500389    0.420861   18.946209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355063    2.573872   18.924726    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910750    4.405627   10.076797    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705738    6.565863   10.093180    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170117    8.420314   10.779664    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381481    6.227078   10.797845    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858907    8.042523   11.500146    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056785    5.894421   11.494409    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536756    7.715690   12.451165    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744279    5.534003   12.471958    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.264523    7.309539   13.267821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482277    5.128150   13.241528    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961212    6.932304   14.083449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171238    4.776594   14.101880    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674810    6.588859   14.952661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856289    4.380365   14.951532    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405990    6.232424   15.775895    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183242    8.424460   15.773204    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109010    5.840890   16.539774    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874324    8.047318   16.550425    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756982    5.474343   17.506482    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577110    7.690363   17.604750    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488138    5.114205   18.228514    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301740    7.335389   18.198201    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177897    4.779171   19.025811    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949499    7.002347   18.927327    ( 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 03:26:26  -137.714133  -3.26
iter:   2 03:28:04  -143.403097  -2.50  -2.51
iter:   3 03:29:40  -137.597118  -2.94  -1.91
iter:   4 03:31:19  -137.455522  -3.76  -2.69
iter:   5 03:32:56  -137.449899c -4.48  -3.28
iter:   6 03:34:34  -137.448872c -5.41  -3.59
iter:   7 03:36:11  -137.448378c -5.51  -3.69
iter:   8 03:37:49  -137.448238c -5.77  -3.87
iter:   9 03:39:27  -137.448361c -6.22  -4.00
iter:  10 03:41:04  -137.448076c -6.41  -4.00
iter:  11 03:42:42  -137.448334c -6.57  -4.17c
iter:  12 03:44:19  -137.448046c -6.56  -4.22c
iter:  13 03:45:57  -137.448059c -7.02  -4.26c
iter:  14 03:47:35  -137.448048c -7.33  -4.48c
iter:  15 03:49:13  -137.448074c -7.35  -4.65c
iter:  16 03:50:50  -137.448042c -7.58c -4.60c

Converged after 16 iterations.

Dipole moment: (-158.066210, -0.054103, -0.024200) |e|*Ang

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

Kinetic:       -239.861916
Potential:      +36.484976
External:        +0.000000
XC:             +70.686561
Entropy (-ST):   -2.587853
Local:           -3.463736
--------------------------
Free energy:   -138.741969
Extrapolated:  -137.448042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41833    1.49577
  0   358     -0.40838    1.45732
  0   359     -0.38513    1.36072
  0   360     -0.37419    1.31222

  1   357     -0.36451    1.26791
  1   358     -0.33583    1.13046
  1   359     -0.32242    1.06407
  1   360     -0.29113    0.90796


Fermi level: -0.30959

No gap

Forces in eV/Ang:
  0 Pd   -0.00731    0.00458    0.00351
  1 Pd   -0.00608    0.00362   -0.00203
  2 Pd    0.00501   -0.00217    0.00055
  3 Au    0.00687    0.00262    0.00449
  4 Pd    0.00622   -0.00914    0.01838
  5 Pd    0.00309   -0.01062   -0.00524
  6 Au    0.00139   -0.00213   -0.00122
  7 Pd    0.00060    0.00007   -0.00776
  8 Pd   -0.00306    0.00364   -0.00469
  9 Au   -0.00847    0.01075    0.00077
 10 Au   -0.00448   -0.00940   -0.00776
 11 Au    0.00388   -0.00217   -0.00527
 12 Pd    0.00077   -0.00222    0.00631
 13 Pd   -0.00690    0.00548    0.01855
 14 Pd   -0.00082   -0.01055   -0.02907
 15 Au    0.01065    0.00548   -0.02255
 16 Pd   -0.00474   -0.00635   -0.00833
 17 Pd    0.00070   -0.00139   -0.00453
 18 Pd   -0.01223   -0.00714   -0.00941
 19 Pd   -0.00305    0.00375   -0.01614
 20 Pd   -0.00483   -0.00310   -0.02140
 21 Pd    0.00164    0.00572   -0.01692
 22 Pd   -0.00246    0.01225    0.00721
 23 Pd   -0.00008   -0.00656    0.00767
 24 Pd   -0.00542    0.00170    0.00145
 25 Pd   -0.01071    0.00538    0.00593
 26 Pd    0.00026   -0.01183   -0.00965
 27 Pd   -0.00101   -0.00470    0.01581
 28 Pd    0.01256   -0.00594   -0.00962
 29 Pd    0.00619   -0.00408    0.01818
 30 Pd    0.00512   -0.01448    0.00773
 31 Pd    0.00529    0.00200    0.00497
 32 Au    0.00513   -0.00129    0.01802
 33 Pd   -0.01513    0.01257    0.01460
 34 Pd    0.00076   -0.00359   -0.01075
 35 Pd    0.00238    0.01547   -0.00464
 36 Au    0.00013   -0.00292    0.01640
 37 Pd   -0.00414    0.00165    0.00853
 38 Pd    0.01058   -0.00425   -0.00798
 39 Pd    0.00563   -0.00522   -0.01689
 40 Pd    0.00247    0.00437   -0.00703
 41 Pd   -0.01030    0.01365    0.00851
 42 Pd    0.00317    0.00739   -0.00295
 43 Au   -0.00737    0.01398    0.01149
 44 Pd    0.00681    0.00147   -0.00100
 45 Pd   -0.00214   -0.00170    0.00008
 46 Au    0.00035   -0.00618   -0.01144
 47 Pd    0.00771    0.00368    0.00462

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.151    34.151   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    167.966   167.966   1.1% |
Hamiltonian:                                23.633     0.115   0.0% |
 Atomic:                                     3.728     2.162   0.0% |
  XC Correction:                             1.567     1.567   0.0% |
 Calculate atomic Hamiltonians:             13.693    13.693   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.020     6.020   0.0% |
LCAO initialization:                       132.645     0.462   0.0% |
 LCAO eigensolver:                           8.262     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.070     0.070   0.0% |
  Distribute overlap matrix:                 0.251     0.251   0.0% |
  Orbital Layouts:                           0.529     0.529   0.0% |
  Potential matrix:                          7.291     7.291   0.0% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             121.973   121.973   0.8% |
 Set positions (LCAO WFS):                   1.948     0.464   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.992     0.992   0.0% |
  ST tci:                                    0.387     0.387   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.721     0.721   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               14515.637   554.434   3.7% ||
 Davidson:                               12418.013  2625.512  17.6% |------|
  Apply H:                                1059.917  1042.435   7.0% |--|
   HMM T:                                   17.482    17.482   0.1% |
  Subspace diag:                          2064.555     0.045   0.0% |
   calc_h_matrix:                         1432.448   380.795   2.5% ||
    Apply H:                              1051.653  1033.397   6.9% |--|
     HMM T:                                 18.256    18.256   0.1% |
   diagonalize:                             35.961    35.961   0.2% |
   rotate_psi:                             596.101   596.101   4.0% |-|
  calc. matrices:                         4513.369  2421.039  16.2% |-----|
   Apply H:                               2092.330  2057.449  13.8% |-----|
    HMM T:                                  34.882    34.882   0.2% |
  diagonalize:                             935.985   935.985   6.3% |--|
  rotate_psi:                             1218.675  1218.675   8.2% |--|
 Density:                                  937.555     0.008   0.0% |
  Atomic density matrices:                   2.204     2.204   0.0% |
  Mix:                                     342.232   342.232   2.3% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                          592.926   592.918   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              559.206     2.662   0.0% |
  Atomic:                                   87.891    49.134   0.3% |
   XC Correction:                           38.757    38.757   0.3% |
  Calculate atomic Hamiltonians:           325.184   325.184   2.2% ||
  Communicate:                               0.254     0.254   0.0% |
  Poisson:                                   1.693     1.693   0.0% |
  XC 3D grid:                              141.522   141.522   0.9% |
 Orthonormalize:                            46.428     0.003   0.0% |
  calc_s_matrix:                             7.978     7.978   0.1% |
  inverse-cholesky:                          0.823     0.823   0.0% |
  projections:                              25.453    25.453   0.2% |
  rotate_psi_s:                             12.170    12.170   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.264    62.264   0.4% |
-------------------------------------------------------------------
Total:                                             14937.064 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 03:51:18 2023
