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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 16:51:41 2023
Arch:   x86_64
Pid:    63529
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: 224.37 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Au     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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:54:55  -178.184533
iter:   2 16:56:00  -166.394986  -1.31  -1.20
iter:   3 16:57:03  -167.697011  -1.48  -1.27
iter:   4 16:57:57  -187.697206  -0.90  -1.28
iter:   5 16:58:55  -160.501784  -0.64  -1.28
iter:   6 16:59:55  -145.875298  -1.75  -1.71
iter:   7 17:01:01  -140.151752  -1.71  -1.79
iter:   8 17:02:09  -139.868008  -2.55  -1.82
iter:   9 17:03:15  -140.472871  -2.10  -1.89
iter:  10 17:04:26  -137.920942  -2.44  -1.95
iter:  11 17:05:21  -137.892173  -2.56  -2.12
iter:  12 17:06:33  -137.788489c -3.26  -2.17
iter:  13 17:07:43  -137.551992c -3.25  -2.20
iter:  14 17:08:44  -137.504756c -2.98  -2.26
iter:  15 17:09:47  -137.607662c -3.35  -2.34
iter:  16 17:10:53  -137.448158c -3.76  -2.32
iter:  17 17:12:02  -137.460856c -3.52  -2.47
iter:  18 17:13:10  -137.429604c -3.62  -2.56
iter:  19 17:14:18  -137.428535c -4.12  -2.70
iter:  20 17:15:24  -137.414609c -4.27  -2.77
iter:  21 17:16:20  -137.406851c -4.15  -2.87
iter:  22 17:17:28  -137.422475c -4.30  -3.01
iter:  23 17:18:56  -137.406161c -4.82  -2.96
iter:  24 17:20:12  -137.399619c -4.64  -3.09
iter:  25 17:21:34  -137.398930c -4.77  -3.22
iter:  26 17:22:51  -137.397552c -5.19  -3.35
iter:  27 17:24:06  -137.397035c -5.71  -3.37
iter:  28 17:25:29  -137.398636c -5.57  -3.50
iter:  29 17:26:54  -137.397421c -5.45  -3.42
iter:  30 17:28:08  -137.396691c -6.07  -3.63
iter:  31 17:30:02  -137.396687c -6.03  -3.88
iter:  32 17:31:27  -137.396643c -6.35  -3.98
iter:  33 17:32:38  -137.396713c -6.27  -4.07c
iter:  34 17:33:58  -137.396674c -7.09  -4.29c
iter:  35 17:35:26  -137.396734c -7.45c -4.43c

Converged after 35 iterations.

Dipole moment: (-157.007866, 0.101860, 0.002432) |e|*Ang

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

Kinetic:       -224.925308
Potential:      +23.380109
External:        +0.000000
XC:             +68.913021
Entropy (-ST):   -2.623068
Local:           -3.453022
--------------------------
Free energy:   -138.708268
Extrapolated:  -137.396734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41348    1.52560
  0   358     -0.39315    1.44818
  0   359     -0.36207    1.31580
  0   360     -0.34172    1.22153

  1   357     -0.33243    1.17692
  1   358     -0.32224    1.12714
  1   359     -0.30247    1.02901
  1   360     -0.28807    0.95700


Fermi level: -0.29667

No gap

Forces in eV/Ang:
  0 Pd    0.06754   -0.05161    0.28021
  1 Au   -0.10844   -0.13029   -0.27339
  2 Pd    0.01292    0.07471   -0.05888
  3 Pd    0.25949   -0.10246   -0.22852
  4 Pd   -0.24842    0.19989   -0.38184
  5 Pd   -0.04670    0.02209   -0.50972
  6 Au   -0.30327    0.33195   -0.26349
  7 Pd   -0.22007   -0.12442   -0.08299
  8 Au    0.34863    0.03497   -0.15881
  9 Au   -0.02406   -0.47519    0.07512
 10 Au    0.21284   -0.01262    0.14327
 11 Pd   -0.00990   -0.23781    0.23669
 12 Pd   -0.15181   -0.14242    0.26814
 13 Pd    0.16250   -0.03025   -0.02100
 14 Pd   -0.07665   -0.20919    0.20106
 15 Pd    0.14220    0.24162    0.11692
 16 Pd    0.10688   -0.05232    0.08187
 17 Pd    0.10054    0.01813    0.20547
 18 Pd    0.18797    0.09893    0.26361
 19 Pd   -0.16576   -0.10395    0.32289
 20 Pd   -0.14296    0.03532   -0.15403
 21 Au   -0.06798    0.05346    0.37179
 22 Pd   -0.06365    0.05933   -0.28336
 23 Pd    0.06999    0.09224   -0.45335
 24 Pd    0.17454    0.12350    0.25187
 25 Pd    0.01698   -0.13923    0.34123
 26 Pd    0.02641   -0.22772   -0.00525
 27 Pd    0.08540   -0.05194    0.05606
 28 Pd   -0.10290   -0.06274   -0.41735
 29 Pd   -0.11250    0.22632   -0.29977
 30 Au   -0.05466    0.01169   -0.12463
 31 Pd   -0.03538    0.28821   -0.28508
 32 Pd    0.11257   -0.19676    0.09765
 33 Pd    0.17118    0.11820    0.00075
 34 Pd   -0.01760    0.02803    0.10233
 35 Pd   -0.16596    0.24368    0.13947
 36 Pd   -0.00786    0.01278   -0.08599
 37 Au   -0.08852    0.27414    0.29772
 38 Pd    0.07685   -0.05121   -0.12202
 39 Pd   -0.10029    0.00842    0.09179
 40 Pd   -0.11917   -0.06960   -0.00540
 41 Pd   -0.00513    0.03672   -0.14905
 42 Pd    0.02427   -0.04174    0.27102
 43 Au    0.07572   -0.02371    0.59286
 44 Pd    0.19948   -0.04956   -0.05557
 45 Pd   -0.02437   -0.01418   -0.12009
 46 Pd   -0.13646   -0.03763   -0.45069
 47 Au   -0.02944   -0.00029    0.05406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287640   -0.005161   10.028021    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065228    2.185616    9.972661    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589399    4.038320   10.813498    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818869    1.821959   10.796534    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256044    3.684397   11.600589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481030    1.467973   11.587802    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943339    3.331163   12.431811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156471    1.086881   12.449861    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.725377    2.935023   13.261665    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892921    0.685362   13.285058    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404577    2.563823   14.111260    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587117    0.342660   14.120602    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060891    2.184403   14.943134    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297136   -0.003025   14.914220    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785256    1.811286   15.755813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602326    4.055011   15.747398    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496388    1.460531   16.563280    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290940    3.666222   16.575640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197276    1.109215   17.400840    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957089    3.287572   17.406769    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881031    0.736414   18.178464    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683716    2.936873   18.231045    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581742    0.372374   18.984917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390292    2.574310   18.967918    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888712    4.409640   10.025187    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668143    6.582012   10.034123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181120    8.405367   10.818861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391833    6.224300   10.824992    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860968    8.055425   11.597038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064822    5.885685   11.608796    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558571    7.696427   12.445697    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765313    5.525434   12.429652    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292143    7.309141   13.287312    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502818    5.141991   13.277621    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971906    6.965179   14.107166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161883    4.788099   14.110880    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665658    6.597213   14.907721    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862406    4.424704   14.946092    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390977    6.224374   15.723504    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168450    8.428981   15.744886    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064155    5.856093   16.554553    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870746    8.065370   16.540188    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771278    5.492439   17.401582    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571609    7.692887   17.433766    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505648    5.125216   18.188310    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278449    7.327398   18.181857    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164832    4.759968   18.968184    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.970721    6.962347   19.018659    ( 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 17:37:59  -146.419794  -1.41
iter:   2 17:39:29  -186.746042  -1.14  -1.80
iter:   3 17:41:04  -142.444824  -1.72  -1.42
iter:   4 17:42:43  -138.800238  -2.22  -2.01
iter:   5 17:44:26  -138.073011  -2.83  -2.30
iter:   6 17:45:49  -138.044264  -3.23  -2.46
iter:   7 17:47:19  -137.776201c -3.09  -2.44
iter:   8 17:48:53  -137.740178c -3.96  -2.69
iter:   9 17:50:10  -137.710214c -3.78  -2.78
iter:  10 17:51:28  -137.702908c -4.07  -2.91
iter:  11 17:52:49  -137.701049c -4.68  -3.03
iter:  12 17:54:24  -137.715594c -4.71  -3.10
iter:  13 17:55:46  -137.698733c -4.84  -3.00
iter:  14 17:57:23  -137.697456c -4.67  -3.24
iter:  15 17:59:06  -137.696750c -5.21  -3.40
iter:  16 18:00:41  -137.696558c -5.56  -3.53
iter:  17 18:01:59  -137.695878c -5.44  -3.58
iter:  18 18:03:39  -137.697232c -5.52  -3.77
iter:  19 18:05:01  -137.695989c -5.77  -3.61
iter:  20 18:06:11  -137.695476c -6.29  -3.75
iter:  21 18:07:23  -137.695466c -6.47  -4.03c
iter:  22 18:08:34  -137.695399c -6.55  -4.07c
iter:  23 18:09:45  -137.695410c -6.70  -4.16c
iter:  24 18:10:55  -137.695440c -6.90  -4.21c
iter:  25 18:12:07  -137.695432c -7.20  -4.35c
iter:  26 18:13:19  -137.695452c -7.27  -4.23c
iter:  27 18:14:43  -137.695482c -7.39  -4.46c
iter:  28 18:16:44  -137.695503c -7.38  -4.57c
iter:  29 18:18:33  -137.695520c -7.71c -4.63c

Converged after 29 iterations.

Dipole moment: (-160.620952, -0.292724, 0.002147) |e|*Ang

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

Kinetic:       -233.523416
Potential:      +30.805342
External:        +0.000000
XC:             +69.768076
Entropy (-ST):   -2.614308
Local:           -3.438369
--------------------------
Free energy:   -139.002674
Extrapolated:  -137.695520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42234    1.53171
  0   358     -0.39603    1.43091
  0   359     -0.36898    1.31468
  0   360     -0.34414    1.19885

  1   357     -0.33954    1.17667
  1   358     -0.32916    1.12595
  1   359     -0.30768    1.01923
  1   360     -0.29350    0.94838


Fermi level: -0.30383

No gap

Forces in eV/Ang:
  0 Pd    0.06236   -0.07458    0.09206
  1 Au    0.01268   -0.10586   -0.09629
  2 Pd    0.01947    0.03835   -0.06395
  3 Pd   -0.00841   -0.04910   -0.03571
  4 Pd   -0.12214    0.04055   -0.21477
  5 Pd   -0.02194    0.00600   -0.24656
  6 Au   -0.06228   -0.03511    0.09926
  7 Pd    0.00174    0.05237   -0.03894
  8 Au   -0.10484   -0.02319    0.04052
  9 Au   -0.01089    0.16067   -0.07681
 10 Au    0.04999   -0.01634   -0.02807
 11 Pd    0.06432   -0.00655   -0.02256
 12 Pd    0.09161    0.03158    0.00275
 13 Pd    0.02494   -0.11572    0.09423
 14 Pd    0.00187    0.10295    0.00605
 15 Pd   -0.00596    0.02108    0.06116
 16 Pd    0.06054   -0.01535   -0.01777
 17 Pd    0.04094   -0.03114   -0.05771
 18 Pd    0.04795   -0.02241    0.20660
 19 Pd    0.01114   -0.03082    0.22139
 20 Pd   -0.04873   -0.02254   -0.00615
 21 Au   -0.07729    0.06975    0.17905
 22 Pd   -0.11581    0.04212   -0.17253
 23 Pd    0.03019    0.02418   -0.23140
 24 Pd    0.09674    0.01309    0.08839
 25 Pd    0.06238   -0.05934    0.08228
 26 Pd   -0.00760   -0.02680   -0.03400
 27 Pd    0.03302   -0.00239    0.00240
 28 Pd   -0.05219    0.04470   -0.26165
 29 Pd   -0.06948    0.12322   -0.17793
 30 Au   -0.04415    0.07430    0.08084
 31 Pd   -0.07324    0.03828    0.08471
 32 Pd   -0.02551   -0.05495    0.01545
 33 Pd    0.01264    0.03888   -0.01337
 34 Pd    0.02213   -0.07382    0.00626
 35 Pd    0.01513   -0.01021   -0.00786
 36 Pd    0.08269    0.02272    0.05718
 37 Au    0.03849   -0.13136   -0.01728
 38 Pd   -0.05820    0.05977    0.03236
 39 Pd   -0.07391   -0.05503    0.07861
 40 Pd   -0.00696    0.04177    0.05839
 41 Pd    0.03182   -0.11063    0.01608
 42 Pd    0.02293    0.01047    0.22700
 43 Au    0.05550   -0.04590    0.25575
 44 Pd    0.04532    0.00406   -0.01724
 45 Pd    0.02078    0.00559   -0.04822
 46 Pd   -0.03613    0.02964   -0.18144
 47 Au   -0.03763    0.02710   -0.02839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297316   -0.016015   10.046756    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.064183    2.168804    9.953551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592219    4.045089   10.803830    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824185    1.813125   10.786314    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234229    3.694534   11.563583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477060    1.469288   11.543559    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927861    3.334834   12.438069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151270    1.090543   12.442812    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720500    2.932906   13.262957    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890928    0.694293   13.277041    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416246    2.561413   14.111184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595137    0.335956   14.123538    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068919    2.184950   14.950097    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304346   -0.018638   14.925810    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783607    1.819356   15.761546    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605066    4.063676   15.758138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506801    1.457270   16.563015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298678    3.662668   16.573290    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208071    1.108774   17.433883    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.954435    3.281050   17.443173    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871246    0.734389   18.173877    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.672111    2.947153   18.263214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565294    0.379248   18.955765    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395896    2.579689   18.927013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905443    4.414367   10.042753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676577    6.570956   10.053106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180795    8.396310   10.814364    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398180    6.222712   10.826683    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851726    8.059621   11.553133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053122    5.907095   11.578546    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551551    7.706261   12.453012    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755032    5.537457   12.433509    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291641    7.297231   13.291704    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508661    5.149900   13.275922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974316    6.956385   14.110492    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159736    4.792794   14.113309    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676089    6.600447   14.912947    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.865170    4.414584   14.951210    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385394    6.230790   15.724654    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156482    8.422118   15.757248    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060323    5.859744   16.561923    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874708    8.052061   16.538581    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774823    5.492756   17.437428    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580607    7.686405   17.481238    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516388    5.124516   18.184725    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280518    7.327766   18.172702    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156827    4.762848   18.933763    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965160    6.965822   19.016343    ( 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 18:20:24  -142.065066  -1.81
iter:   2 18:21:35  -169.303516  -1.40  -1.93
iter:   3 18:23:08  -140.554349  -1.94  -1.54
iter:   4 18:24:20  -138.323792  -2.50  -2.15
iter:   5 18:25:33  -137.920170  -3.15  -2.48
iter:   6 18:26:54  -137.918536  -3.87  -2.70
iter:   7 18:28:11  -137.812879c -3.55  -2.70
iter:   8 18:29:27  -137.808078c -4.52  -2.95
iter:   9 18:30:38  -137.797975c -4.13  -3.01
iter:  10 18:32:02  -137.797022c -4.63  -3.20
iter:  11 18:33:49  -137.795271c -4.92  -3.31
iter:  12 18:35:10  -137.795712c -5.08  -3.49
iter:  13 18:36:09  -137.797425c -5.44  -3.58
iter:  14 18:37:15  -137.795161c -5.43  -3.42
iter:  15 18:38:20  -137.794487c -5.78  -3.67
iter:  16 18:39:33  -137.794339c -5.73  -3.88
iter:  17 18:40:33  -137.794328c -6.25  -4.05c
iter:  18 18:41:32  -137.794379c -6.57  -4.11c
iter:  19 18:42:49  -137.794332c -6.77  -4.16c
iter:  20 18:43:52  -137.794361c -6.84  -4.25c
iter:  21 18:44:59  -137.794329c -6.88  -4.34c
iter:  22 18:46:09  -137.794331c -7.16  -4.16c
iter:  23 18:47:10  -137.794322c -7.40c -4.47c

Converged after 23 iterations.

Dipole moment: (-158.717121, 1.087764, 0.003255) |e|*Ang

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

Kinetic:       -235.803409
Potential:      +32.552838
External:        +0.000000
XC:             +70.219617
Entropy (-ST):   -2.599108
Local:           -3.463814
--------------------------
Free energy:   -139.093876
Extrapolated:  -137.794322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42955    1.52755
  0   358     -0.39986    1.41223
  0   359     -0.37549    1.30629
  0   360     -0.35202    1.19650

  1   357     -0.34836    1.17882
  1   358     -0.33710    1.12383
  1   359     -0.31320    1.00500
  1   360     -0.29951    0.93659


Fermi level: -0.31221

No gap

Forces in eV/Ang:
  0 Pd    0.03286   -0.08313   -0.01884
  1 Au    0.06599   -0.02103    0.00934
  2 Pd   -0.02622   -0.02301    0.01202
  3 Pd   -0.08622    0.03630   -0.00878
  4 Pd    0.03555   -0.04947   -0.08039
  5 Pd   -0.02772    0.03742   -0.06678
  6 Au   -0.07869   -0.00691   -0.02478
  7 Pd    0.02783    0.06851    0.02900
  8 Au    0.00993   -0.00339   -0.01016
  9 Au    0.01819    0.02456   -0.00560
 10 Au   -0.04927   -0.01421   -0.11902
 11 Pd   -0.02204    0.06635   -0.07814
 12 Pd    0.04445   -0.01676    0.02350
 13 Pd   -0.00210    0.02175    0.09328
 14 Pd    0.06245    0.02258    0.02818
 15 Pd   -0.02398   -0.06149    0.02161
 16 Pd   -0.00897   -0.02781   -0.09288
 17 Pd    0.03690   -0.02691   -0.21234
 18 Pd   -0.01298   -0.04095    0.06487
 19 Pd    0.05562    0.02373    0.07808
 20 Pd    0.03077   -0.01431    0.02494
 21 Au   -0.03288    0.03740    0.06265
 22 Pd   -0.10345    0.04525   -0.06521
 23 Pd   -0.02327   -0.00155   -0.03901
 24 Pd    0.01067   -0.05706    0.05415
 25 Pd    0.07034   -0.00060   -0.00288
 26 Pd   -0.02184    0.06901   -0.02975
 27 Pd   -0.03038    0.03803   -0.01976
 28 Pd   -0.00747    0.04234   -0.09326
 29 Pd    0.01803   -0.04912   -0.05278
 30 Au   -0.03901    0.04988    0.08290
 31 Pd   -0.05266   -0.02514    0.15890
 32 Pd    0.01115    0.08769   -0.00784
 33 Pd   -0.07104   -0.07038   -0.00087
 34 Pd    0.00378    0.02597   -0.05168
 35 Pd    0.04238   -0.05162   -0.05458
 36 Pd    0.00370   -0.03917    0.12164
 37 Au    0.03631   -0.02331    0.09002
 38 Pd   -0.03386   -0.01685    0.05209
 39 Pd    0.05527    0.02000   -0.06349
 40 Pd    0.08956   -0.01542   -0.06566
 41 Pd    0.03183   -0.05100   -0.02886
 42 Pd    0.00103   -0.00631    0.07155
 43 Au   -0.00777    0.00350    0.10016
 44 Pd   -0.03176   -0.00290    0.00941
 45 Pd    0.02471    0.00704    0.05246
 46 Pd    0.00665    0.04573    0.02780
 47 Au   -0.03705    0.02918    0.01194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304827   -0.029951   10.052385    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.071101    2.160100    9.946695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589927    4.044894   10.801941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817326    1.814111   10.780243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230020    3.693138   11.539400    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472057    1.474490   11.517817    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.910953    3.337904   12.434618    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151284    1.099033   12.443593    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723254    2.932157   13.260730    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892379    0.695924   13.274609    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415442    2.558834   14.097680    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594711    0.340134   14.116777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075500    2.181827   14.957357    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307614   -0.020846   14.940598    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790178    1.822759   15.768447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604130    4.060715   15.764996    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509697    1.452418   16.552160    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306393    3.658442   16.548111    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211278    1.104428   17.453962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959105    3.281156   17.466389    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870922    0.732320   18.174281    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664021    2.955283   18.283683    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547084    0.387387   18.936632    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395283    2.581883   18.906174    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913220    4.409776   10.056810    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687918    6.566410   10.061300    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178225    8.400202   10.809307    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397041    6.226496   10.825223    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847180    8.065563   11.525008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050913    5.909318   11.560482    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544180    7.715445   12.464363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745169    5.540382   12.451854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293830    7.302848   13.292873    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503081    5.144563   13.275316    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975349    6.957221   14.105969    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162918    4.789891   14.108477    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679577    6.596678   14.928794    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869721    4.411037   14.966393    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380208    6.230177   15.730390    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158900    8.422621   15.753860    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069232    5.858329   16.555954    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879773    8.042120   16.533266    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776210    5.491714   17.459230    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.582966    7.684711   17.512774    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517356    5.123526   18.184348    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283977    7.328624   18.175439    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154106    4.769032   18.923126    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.958679    6.970456   19.017593    ( 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 18:48:51  -138.511133  -2.26
iter:   2 18:50:01  -140.269186  -2.41  -2.33
iter:   3 18:51:06  -138.814561  -2.72  -2.11
iter:   4 18:52:52  -137.869292  -3.42  -2.29
iter:   5 18:54:20  -137.852669  -3.95  -3.01
iter:   6 18:55:52  -137.846685c -4.48  -3.09
iter:   7 18:57:31  -137.843116c -4.65  -3.22
iter:   8 18:59:28  -137.841793c -4.79  -3.35
iter:   9 19:01:09  -137.844314c -5.22  -3.46
iter:  10 19:02:33  -137.842454c -5.34  -3.41
iter:  11 19:04:03  -137.841178c -5.48  -3.45
iter:  12 19:05:42  -137.840694c -5.43  -3.71
iter:  13 19:07:26  -137.840569c -6.01  -3.83
iter:  14 19:08:55  -137.840459c -6.39  -3.95
iter:  15 19:10:38  -137.840652c -6.47  -4.00
iter:  16 19:12:15  -137.840298c -6.44  -3.95
iter:  17 19:13:38  -137.840341c -6.55  -4.05c
iter:  18 19:15:05  -137.840304c -7.00  -4.26c
iter:  19 19:16:46  -137.840347c -7.14  -4.27c
iter:  20 19:18:49  -137.840405c -6.98  -4.37c
iter:  21 19:20:18  -137.840522c -7.22  -4.54c
iter:  22 19:21:48  -137.840431c -7.45c -4.38c

Converged after 22 iterations.

Dipole moment: (-157.480026, 1.891460, 0.001670) |e|*Ang

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

Kinetic:       -238.083399
Potential:      +34.403552
External:        +0.000000
XC:             +70.579537
Entropy (-ST):   -2.588775
Local:           -3.445734
--------------------------
Free energy:   -139.134819
Extrapolated:  -137.840431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43453    1.51276
  0   358     -0.40698    1.40423
  0   359     -0.38271    1.29805
  0   360     -0.36204    1.20126

  1   357     -0.35785    1.18104
  1   358     -0.34487    1.11760
  1   359     -0.32196    1.00362
  1   360     -0.30644    0.92618


Fermi level: -0.32124

No gap

Forces in eV/Ang:
  0 Pd    0.00788   -0.04354   -0.03267
  1 Au    0.03626   -0.00442   -0.00516
  2 Pd   -0.02509   -0.01712    0.01232
  3 Pd   -0.06568    0.04215    0.00277
  4 Pd    0.02765   -0.03205   -0.05942
  5 Pd   -0.00756    0.00592   -0.04651
  6 Au    0.01218   -0.01448    0.03115
  7 Pd    0.00750    0.01502    0.01970
  8 Au   -0.06385    0.00077   -0.02024
  9 Au    0.03289    0.04287   -0.01351
 10 Au   -0.02429   -0.01736   -0.11173
 11 Pd   -0.03414    0.03083   -0.06550
 12 Pd    0.03578   -0.01818    0.02095
 13 Pd   -0.01570    0.03421    0.06877
 14 Pd    0.05087   -0.00478    0.03340
 15 Pd   -0.00841   -0.07997    0.02809
 16 Pd   -0.01610   -0.01613   -0.06216
 17 Pd    0.03305   -0.01191   -0.10219
 18 Pd   -0.00553   -0.02000    0.02344
 19 Pd    0.01549    0.01202    0.03953
 20 Pd    0.01375    0.00127    0.01883
 21 Au    0.00632    0.02045    0.02714
 22 Pd   -0.06455    0.03827   -0.00475
 23 Pd   -0.02817    0.00913   -0.01155
 24 Pd    0.00538   -0.02824    0.00880
 25 Pd    0.03104   -0.00219    0.01120
 26 Pd   -0.00297    0.04181   -0.02209
 27 Pd   -0.02591    0.01469    0.01840
 28 Pd    0.01499    0.01174   -0.04908
 29 Pd    0.01314   -0.03278   -0.02371
 30 Au   -0.01350    0.00826    0.06424
 31 Pd   -0.01958   -0.01478    0.10190
 32 Pd   -0.02693    0.03843   -0.01818
 33 Pd   -0.02386   -0.01110   -0.00634
 34 Pd    0.01128    0.02022   -0.05865
 35 Pd    0.01327   -0.00388   -0.07730
 36 Pd   -0.00457   -0.00682    0.10059
 37 Au    0.01428   -0.03033    0.03527
 38 Pd    0.01427   -0.01678    0.03015
 39 Pd    0.06916    0.00861   -0.02433
 40 Pd    0.04102   -0.00035   -0.03965
 41 Pd    0.02083   -0.02042   -0.03049
 42 Pd   -0.00021    0.01089    0.06108
 43 Au   -0.02498    0.02126    0.04645
 44 Pd   -0.01753   -0.01732    0.02146
 45 Pd    0.02194    0.00026    0.04160
 46 Pd   -0.00240    0.01770    0.02657
 47 Au   -0.01781    0.01189    0.02530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334867   -0.085693   10.074899    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098771    2.125283    9.919272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580759    4.044117   10.794385    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789891    1.818054   10.755961    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.213186    3.687555   11.442669    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452046    1.495298   11.414846    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.843321    3.350185   12.420811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151342    1.132993   12.446715    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.734270    2.929160   13.251822    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898180    0.702450   13.264881    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412223    2.548519   14.043662    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593009    0.356843   14.089731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101821    2.169333   14.986395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320689   -0.029681   14.999752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816462    1.836367   15.796049    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600387    4.048873   15.792427    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521284    1.433011   16.508739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337253    3.641540   16.447398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224105    1.087043   17.534277    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977781    3.281582   17.559253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869623    0.724046   18.175900    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.631663    2.987804   18.365555    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.474246    0.419944   18.860098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392834    2.590658   18.822818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.944328    4.391411   10.113041    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733281    6.548226   10.094079    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167946    8.415770   10.789080    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392486    6.241633   10.819382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828995    8.089332   11.412507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042080    5.918208   11.488223    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.514694    7.752181   12.509767    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.705720    5.552081   12.525233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302585    7.325317   13.297549    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480759    5.123216   13.272891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979481    6.960565   14.087875    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175645    4.778280   14.089148    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693528    6.581600   14.992181    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.887927    4.396848   15.027125    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359466    6.227725   15.753332    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168573    8.424636   15.740309    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104870    5.852669   16.532079    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900035    8.002356   16.512006    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781758    5.487547   17.546435    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.592401    7.677932   17.638917    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521229    5.119568   18.182842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297815    7.332056   18.186386    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143222    4.793768   18.880578    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.932756    6.988996   19.022590    ( 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 19:24:04  -145.157646  -1.07
iter:   2 19:25:44  -148.875935  -1.45  -1.82
iter:   3 19:27:04  -144.900020  -1.78  -1.80
iter:   4 19:28:27  -138.149846  -2.48  -1.90
iter:   5 19:30:05  -137.860674  -2.84  -2.41
iter:   6 19:31:23  -137.792927c -3.33  -2.48
iter:   7 19:32:50  -137.807626c -3.46  -2.57
iter:   8 19:34:21  -137.758234c -3.44  -2.61
iter:   9 19:35:45  -137.714858c -3.85  -2.71
iter:  10 19:36:51  -137.713154c -4.27  -2.88
iter:  11 19:38:03  -137.703675c -4.05  -2.93
iter:  12 19:39:17  -137.700950c -4.37  -3.19
iter:  13 19:40:29  -137.701441c -4.81  -3.35
iter:  14 19:41:45  -137.701240c -5.15  -3.40
iter:  15 19:42:58  -137.699198c -5.09  -3.40
iter:  16 19:44:26  -137.699708c -5.26  -3.60
iter:  17 19:46:21  -137.699044c -5.59  -3.65
iter:  18 19:47:48  -137.699142c -5.97  -3.73
iter:  19 19:49:00  -137.698946c -6.00  -3.79
iter:  20 19:50:17  -137.699224c -6.12  -3.89
iter:  21 19:51:41  -137.698990c -6.13  -3.88
iter:  22 19:53:07  -137.699104c -6.55  -4.07c
iter:  23 19:54:33  -137.699003c -6.65  -4.18c
iter:  24 19:55:54  -137.699201c -6.54  -4.23c
iter:  25 19:57:19  -137.699073c -7.00  -4.36c
iter:  26 19:58:40  -137.699111c -7.08  -4.54c
iter:  27 20:00:17  -137.699093c -7.47c -4.61c

Converged after 27 iterations.

Dipole moment: (-152.112722, 5.135444, -0.000502) |e|*Ang

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

Kinetic:       -240.674314
Potential:      +36.310726
External:        +0.000000
XC:             +71.382340
Entropy (-ST):   -2.539526
Local:           -3.448082
--------------------------
Free energy:   -138.968856
Extrapolated:  -137.699093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44795    1.44181
  0   358     -0.42894    1.36219
  0   359     -0.41113    1.28248
  0   360     -0.39868    1.22422

  1   357     -0.39180    1.19134
  1   358     -0.36764    1.07279
  1   359     -0.35675    1.01845
  1   360     -0.32805    0.87560


Fermi level: -0.35306

No gap

Forces in eV/Ang:
  0 Pd   -0.15408    0.19559   -0.08338
  1 Au   -0.12228    0.10282   -0.05804
  2 Pd    0.00552    0.00503    0.05094
  3 Pd    0.04131    0.06200    0.09297
  4 Pd    0.04120    0.02545    0.08713
  5 Pd    0.09339   -0.15456    0.11606
  6 Au    0.36724   -0.03117    0.19961
  7 Pd   -0.05572   -0.24508   -0.03255
  8 Au   -0.35364    0.02217   -0.04255
  9 Au    0.07331    0.11097   -0.03907
 10 Au    0.05396   -0.01506   -0.05875
 11 Pd   -0.12139   -0.08717    0.03928
 12 Pd    0.01486   -0.03727   -0.06002
 13 Pd   -0.06447    0.07900   -0.08232
 14 Pd    0.00673   -0.15181    0.00608
 15 Pd    0.09956   -0.15355    0.00523
 16 Pd   -0.02228    0.02674    0.04483
 17 Pd   -0.05370    0.06299    0.40537
 18 Pd   -0.00949    0.05832   -0.23437
 19 Pd   -0.18710   -0.02901   -0.20350
 20 Pd   -0.07994    0.07290   -0.04532
 21 Au    0.19627   -0.04982   -0.07494
 22 Pd    0.19616   -0.00306    0.21305
 23 Pd   -0.08866    0.06992    0.09629
 24 Pd   -0.06877    0.11275   -0.17293
 25 Pd   -0.17441    0.03301    0.07320
 26 Pd    0.08436   -0.08669    0.06392
 27 Pd    0.02759   -0.13347    0.20649
 28 Pd    0.14023   -0.14833    0.20061
 29 Pd    0.03207    0.00441    0.16032
 30 Au    0.11686   -0.17868   -0.06128
 31 Pd    0.14629   -0.02073   -0.18804
 32 Pd   -0.18108   -0.14319   -0.05827
 33 Pd    0.15385    0.24020   -0.01015
 34 Pd   -0.01495    0.03088   -0.05703
 35 Pd   -0.10314    0.21912   -0.15562
 36 Pd   -0.02591    0.10673   -0.06333
 37 Au   -0.06246   -0.05733   -0.19470
 38 Pd    0.23556   -0.02984   -0.08865
 39 Pd    0.13161   -0.05413    0.09060
 40 Pd   -0.19819    0.06567    0.06428
 41 Pd   -0.03527    0.14395   -0.02294
 42 Pd   -0.02410    0.12460   -0.07601
 43 Au   -0.10442    0.12186   -0.18165
 44 Pd    0.02803   -0.07885    0.03958
 45 Pd   -0.01406   -0.03680   -0.04738
 46 Pd   -0.03795   -0.10481    0.02684
 47 Au    0.06979   -0.06676    0.04654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310774   -0.040987   10.056842    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076579    2.153206    9.941265    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588112    4.044740   10.800445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811894    1.814892   10.775435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226687    3.692033   11.520248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468095    1.478610   11.497429    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.897562    3.340336   12.431884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151296    1.105757   12.444211    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.725435    2.931564   13.258966    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893527    0.697216   13.272683    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414804    2.556792   14.086985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594374    0.343442   14.111422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080711    2.179353   14.963106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310203   -0.022596   14.952310    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795382    1.825453   15.773912    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603389    4.058371   15.770427    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511991    1.448576   16.543563    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312503    3.655096   16.528171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213817    1.100986   17.469863    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962802    3.281240   17.484775    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870665    0.730682   18.174602    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657614    2.961722   18.299893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.532663    0.393833   18.921479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394798    2.583620   18.889670    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919379    4.406139   10.067943    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696899    6.562810   10.067790    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176190    8.403285   10.805302    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396139    6.229493   10.824066    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843580    8.070269   11.502734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049164    5.911078   11.546175    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.538342    7.722719   12.473353    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737359    5.542698   12.466383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295563    7.307297   13.293799    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498661    5.140337   13.274836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976167    6.957883   14.102387    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165437    4.787592   14.104650    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682339    6.593692   14.941344    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873326    4.408227   14.978418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376102    6.229692   15.734932    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160815    8.423020   15.751177    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076288    5.857208   16.551227    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883785    8.034247   16.529057    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777308    5.490889   17.476496    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584834    7.683368   17.537749    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518123    5.122743   18.184050    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286717    7.329304   18.177606    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151951    4.773930   18.914702    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.953547    6.974127   19.018582    ( 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 20:02:24  -142.375645  -1.28
iter:   2 20:03:46  -142.259567  -1.65  -1.90
iter:   3 20:04:58  -144.324141  -2.13  -1.99
iter:   4 20:06:16  -138.469903  -2.42  -1.87
iter:   5 20:07:35  -137.974528  -3.18  -2.32
iter:   6 20:08:47  -137.902557  -3.44  -2.58
iter:   7 20:10:05  -137.867720c -3.71  -2.68
iter:   8 20:11:32  -137.859611c -4.00  -2.78
iter:   9 20:12:59  -137.865206c -3.88  -2.89
iter:  10 20:14:24  -137.860006c -4.48  -3.07
iter:  11 20:15:35  -137.859384c -4.55  -3.16
iter:  12 20:17:02  -137.855187c -4.57  -3.24
iter:  13 20:18:31  -137.854996c -4.94  -3.41
iter:  14 20:20:09  -137.854793c -5.25  -3.49
iter:  15 20:21:26  -137.854239c -5.43  -3.55
iter:  16 20:22:31  -137.854071c -5.50  -3.66
iter:  17 20:23:36  -137.853989c -5.77  -3.76
iter:  18 20:24:39  -137.854283c -6.03  -3.80
iter:  19 20:25:47  -137.854179c -6.22  -3.82
iter:  20 20:26:54  -137.854227c -6.12  -3.91
iter:  21 20:28:05  -137.854449c -6.50  -4.02c
iter:  22 20:29:12  -137.854121c -6.55  -3.94
iter:  23 20:30:21  -137.853992c -6.61  -4.12c
iter:  24 20:31:30  -137.854021c -6.63  -4.26c
iter:  25 20:32:39  -137.853928c -6.78  -4.43c
iter:  26 20:33:49  -137.854007c -7.24  -4.47c
iter:  27 20:34:48  -137.854071c -7.25  -4.71c
iter:  28 20:36:00  -137.854030c -7.63c -4.55c

Converged after 28 iterations.

Dipole moment: (-156.468783, 2.532636, 0.000957) |e|*Ang

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

Kinetic:       -239.344738
Potential:      +35.405506
External:        +0.000000
XC:             +70.819676
Entropy (-ST):   -2.579836
Local:           -3.444556
--------------------------
Free energy:   -139.143948
Extrapolated:  -137.854030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43743    1.49909
  0   358     -0.41173    1.39661
  0   359     -0.38780    1.29126
  0   360     -0.36992    1.20749

  1   357     -0.36507    1.18416
  1   358     -0.35003    1.11063
  1   359     -0.32861    1.00400
  1   360     -0.31128    0.91753


Fermi level: -0.32781

No gap

Forces in eV/Ang:
  0 Pd   -0.02406   -0.00197   -0.03936
  1 Au    0.00721    0.01638   -0.01057
  2 Pd   -0.02141   -0.00965    0.02113
  3 Pd   -0.04327    0.04710    0.02184
  4 Pd    0.03154   -0.01750   -0.01598
  5 Pd    0.01276   -0.02847   -0.00102
  6 Au    0.08879   -0.01696    0.07696
  7 Pd   -0.00639   -0.03978    0.01583
  8 Au   -0.12625    0.00614   -0.02236
  9 Au    0.04124    0.05620   -0.01384
 10 Au   -0.00551   -0.01735   -0.09704
 11 Pd   -0.04676    0.00056   -0.04386
 12 Pd    0.02359   -0.01757    0.00146
 13 Pd   -0.02939    0.04304    0.03096
 14 Pd    0.03964   -0.03583    0.01947
 15 Pd    0.01477   -0.09525    0.01644
 16 Pd   -0.01933   -0.00377   -0.03538
 17 Pd    0.01580    0.00360    0.00471
 18 Pd   -0.00865   -0.00129   -0.03743
 19 Pd   -0.02619    0.00060   -0.02035
 20 Pd    0.00224    0.01483    0.01201
 21 Au    0.04406    0.00255   -0.00217
 22 Pd   -0.01505    0.03074    0.04620
 23 Pd   -0.03562    0.01859    0.01762
 24 Pd   -0.00945   -0.00064   -0.02887
 25 Pd   -0.00735    0.00513    0.02617
 26 Pd    0.01223    0.01580   -0.00352
 27 Pd   -0.02375   -0.00665    0.05545
 28 Pd    0.04053   -0.02250    0.01769
 29 Pd    0.01705   -0.02375    0.02508
 30 Au    0.01125   -0.03116    0.04263
 31 Pd    0.01628   -0.01165    0.04032
 32 Pd   -0.06053   -0.00102   -0.02464
 33 Pd    0.01435    0.04487   -0.00578
 34 Pd    0.01063    0.01745   -0.06098
 35 Pd   -0.01020    0.03846   -0.08783
 36 Pd   -0.00899    0.02294    0.05903
 37 Au   -0.00521   -0.03512   -0.01963
 38 Pd    0.05937   -0.01763   -0.00139
 39 Pd    0.07789   -0.00378   -0.00482
 40 Pd   -0.01030    0.01282   -0.02149
 41 Pd    0.01005    0.01644   -0.02976
 42 Pd   -0.00339    0.03236    0.02437
 43 Au   -0.03701    0.04014   -0.01146
 44 Pd   -0.00465   -0.02913    0.02461
 45 Pd    0.01348   -0.00740    0.02696
 46 Pd   -0.01163   -0.00884    0.03124
 47 Au   -0.00310   -0.00320    0.03000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309244   -0.042781   10.053461    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078169    2.153999    9.939696    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585675    4.043644   10.802455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806816    1.819736   10.776868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229610    3.689999   11.516259    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468731    1.476550   11.494794    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.904074    3.339210   12.438491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150699    1.102902   12.445984    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714007    2.932132   13.256390    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897728    0.702315   13.271290    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.413967    2.554837   14.075926    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589595    0.344105   14.106354    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083554    2.177146   14.964186    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307713   -0.018342   14.956943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800077    1.822122   15.776670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604690    4.048718   15.772701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510298    1.447620   16.538757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314905    3.654982   16.525421    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213228    1.100347   17.468207    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.960890    3.281432   17.485124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871023    0.731906   18.175848    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661042    2.962808   18.301765    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.529184    0.397728   18.923986    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391178    2.585607   18.889426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919156    4.405402   10.066721    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697495    6.562916   10.071082    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177044    8.405444   10.804405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393577    6.229377   10.829185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847059    8.068754   11.501621    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050764    5.908635   11.546817    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.538594    7.720694   12.478703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737861    5.541807   12.472454    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290119    7.308169   13.291523    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499228    5.143783   13.274246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977251    6.959932   14.095884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164848    4.790910   14.095572    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681651    6.595309   14.948955    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873310    4.404814   14.978605    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381310    6.227707   15.735467    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168900    8.422918   15.749970    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076533    5.858109   16.548152    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885320    8.034879   16.525439    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777085    5.493826   17.480938    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581389    7.687164   17.539923    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517625    5.119800   18.186432    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288407    7.328690   18.180749    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150609    4.773811   18.916962    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.952514    6.974347   19.021729    ( 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 20:37:47  -138.140372  -3.08
iter:   2 20:39:12  -142.824145  -2.54  -2.51
iter:   3 20:40:34  -137.964948  -2.97  -1.95
iter:   4 20:41:53  -137.867468  -3.81  -2.78
iter:   5 20:43:19  -137.865623c -4.65  -3.37
iter:   6 20:44:50  -137.865556c -5.09  -3.46
iter:   7 20:46:26  -137.864105c -5.20  -3.50
iter:   8 20:48:03  -137.864161c -5.64  -3.70
iter:   9 20:49:37  -137.864109c -5.96  -3.82
iter:  10 20:51:04  -137.863762c -6.26  -3.86
iter:  11 20:52:27  -137.863604c -6.08  -3.98
iter:  12 20:54:12  -137.863552c -6.50  -4.16c
iter:  13 20:55:30  -137.863601c -6.76  -4.22c
iter:  14 20:57:36  -137.863506c -7.09  -4.42c
iter:  15 20:59:17  -137.863580c -7.00  -4.33c
iter:  16 21:00:39  -137.863569c -7.11  -4.60c
iter:  17 21:02:09  -137.863577c -7.58c -4.67c

Converged after 17 iterations.

Dipole moment: (-156.654582, 2.483165, 0.000257) |e|*Ang

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

Kinetic:       -239.740677
Potential:      +35.717481
External:        +0.000000
XC:             +70.886047
Entropy (-ST):   -2.580381
Local:           -3.436238
--------------------------
Free energy:   -139.153767
Extrapolated:  -137.863577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43796    1.49693
  0   358     -0.41213    1.39361
  0   359     -0.38932    1.29319
  0   360     -0.37123    1.20847

  1   357     -0.36602    1.18343
  1   358     -0.35146    1.11228
  1   359     -0.33066    1.00873
  1   360     -0.31251    0.91814


Fermi level: -0.32891

No gap

Forces in eV/Ang:
  0 Pd   -0.01523    0.00284   -0.01330
  1 Au   -0.00699    0.01295    0.00451
  2 Pd   -0.00495   -0.00621    0.01972
  3 Pd   -0.00893    0.01096   -0.00322
  4 Pd    0.02651   -0.01304   -0.01931
  5 Pd   -0.00423   -0.02007   -0.00374
  6 Au    0.01452   -0.01210    0.01583
  7 Pd    0.01599   -0.03016   -0.01564
  8 Au   -0.00745    0.01952    0.00203
  9 Au   -0.01215   -0.01023   -0.01492
 10 Au   -0.02081    0.01310   -0.05264
 11 Pd   -0.00796    0.00084   -0.03416
 12 Pd   -0.00018   -0.00848   -0.00035
 13 Pd   -0.00389    0.00779    0.02028
 14 Pd    0.01255   -0.01535    0.02177
 15 Pd    0.01550   -0.03493   -0.00860
 16 Pd   -0.00073    0.00483   -0.00912
 17 Pd    0.00501   -0.00681   -0.00769
 18 Pd   -0.00589    0.00011   -0.02444
 19 Pd   -0.00376    0.00229   -0.01622
 20 Pd   -0.00246    0.01024    0.00595
 21 Au    0.00013    0.00897   -0.00735
 22 Pd   -0.00737    0.01485    0.02751
 23 Pd   -0.01281    0.00007    0.00139
 24 Pd   -0.01199    0.01351   -0.01244
 25 Pd   -0.01223   -0.00362    0.02220
 26 Pd    0.01071   -0.00286    0.00425
 27 Pd   -0.00379   -0.00635    0.02982
 28 Pd    0.01574   -0.00726    0.00445
 29 Pd    0.01062   -0.00612    0.00702
 30 Au   -0.00284   -0.00581    0.02337
 31 Pd    0.02005    0.00451    0.00253
 32 Pd   -0.00720    0.02906   -0.00072
 33 Pd   -0.01088   -0.01103    0.01963
 34 Pd   -0.00150    0.00082   -0.03749
 35 Pd   -0.00481    0.01451   -0.04914
 36 Pd    0.01071   -0.00517    0.04091
 37 Au   -0.00518    0.00305    0.02540
 38 Pd    0.01804    0.00076    0.00767
 39 Pd    0.02783   -0.01042   -0.00606
 40 Pd    0.00061    0.00568   -0.00577
 41 Pd   -0.00145    0.00863    0.00949
 42 Pd   -0.00335    0.00847    0.01012
 43 Au    0.00020    0.01253   -0.00161
 44 Pd   -0.00260    0.01185   -0.00048
 45 Pd   -0.00780   -0.00115   -0.00004
 46 Pd   -0.00629   -0.00778    0.01012
 47 Au    0.00141    0.00232    0.00950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307263   -0.043928   10.051169    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078091    2.155311    9.939324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584189    4.042501   10.805597    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803679    1.822591   10.776321    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233734    3.687535   11.510433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467911    1.473483   11.491420    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.906636    3.337301   12.442454    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152865    1.098485   12.444198    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709915    2.935003   13.255924    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897172    0.702593   13.268477    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410756    2.556003   14.064430    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587259    0.344699   14.099571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084893    2.175186   14.964909    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306749   -0.016432   14.962266    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803591    1.819448   15.781007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607180    4.040947   15.772628    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510035    1.447706   16.535387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316853    3.653626   16.521731    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212509    1.099848   17.465952    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.960199    3.281778   17.484819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870675    0.733521   18.177064    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661287    2.965058   18.302878    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.525760    0.401523   18.927031    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388376    2.586326   18.887783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918051    4.406846   10.065704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696776    6.562023   10.075822    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178620    8.405848   10.804375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392322    6.228695   10.834731    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849855    8.067796   11.499632    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052460    5.907440   11.546484    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.537672    7.720079   12.484409    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740082    5.542464   12.475852    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287747    7.312902   13.290917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497429    5.142785   13.276854    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977430    6.960530   14.088454    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164258    4.793639   14.085737    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683386    6.594764   14.958055    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872943    4.403875   14.983317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384825    6.227349   15.737173    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175102    8.421338   15.748662    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077302    5.859138   16.546188    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885919    8.035420   16.525518    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776674    5.495769   17.485422    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580755    7.689783   17.542815    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517243    5.120672   18.186942    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288005    7.328432   18.181695    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.149114    4.773138   18.918024    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.951937    6.975104   19.023965    ( 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 21:04:30  -137.974967  -3.25
iter:   2 21:06:03  -140.174406  -2.93  -2.71
iter:   3 21:07:29  -137.885231  -3.31  -2.10
iter:   4 21:09:20  -137.868272  -4.27  -3.12
iter:   5 21:10:46  -137.868044c -5.04  -3.56
iter:   6 21:12:07  -137.867580c -5.40  -3.59
iter:   7 21:13:34  -137.867051c -5.51  -3.72
iter:   8 21:14:56  -137.867405c -5.99  -3.91
iter:   9 21:16:34  -137.867331c -6.18  -3.88
iter:  10 21:18:07  -137.867020c -6.36  -3.95
iter:  11 21:19:29  -137.867034c -6.33  -4.11c
iter:  12 21:20:57  -137.866984c -6.68  -4.35c
iter:  13 21:22:14  -137.866943c -7.06  -4.33c
iter:  14 21:23:42  -137.867034c -7.22  -4.41c
iter:  15 21:25:10  -137.866968c -7.34  -4.49c
iter:  16 21:26:12  -137.866933c -7.55c -4.52c

Converged after 16 iterations.

Dipole moment: (-156.706607, 2.458384, -0.000509) |e|*Ang

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

Kinetic:       -240.124093
Potential:      +36.043987
External:        +0.000000
XC:             +70.944456
Entropy (-ST):   -2.580731
Local:           -3.440919
--------------------------
Free energy:   -139.157299
Extrapolated:  -137.866933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43855    1.49626
  0   358     -0.41279    1.39314
  0   359     -0.39074    1.29613
  0   360     -0.37231    1.20994

  1   357     -0.36652    1.18210
  1   358     -0.35226    1.11241
  1   359     -0.33214    1.01227
  1   360     -0.31283    0.91591


Fermi level: -0.32969

No gap

Forces in eV/Ang:
  0 Pd   -0.00637   -0.00528    0.00837
  1 Au   -0.00876    0.00543    0.00422
  2 Pd    0.00755   -0.00353    0.00969
  3 Pd    0.00302   -0.00151   -0.00383
  4 Pd    0.00989   -0.00633   -0.01497
  5 Pd   -0.00414   -0.00846   -0.00391
  6 Au   -0.00070   -0.00194   -0.00798
  7 Pd    0.00030   -0.01037   -0.00917
  8 Au   -0.00010   -0.00566    0.01293
  9 Au   -0.00037   -0.00682    0.00415
 10 Au    0.02068   -0.00488   -0.00525
 11 Pd   -0.00719    0.00126    0.00020
 12 Pd   -0.01619   -0.00331   -0.01424
 13 Pd    0.00505    0.00469   -0.00366
 14 Pd   -0.00705   -0.00629   -0.01113
 15 Pd    0.00991    0.00797   -0.00030
 16 Pd    0.00437    0.00349   -0.00553
 17 Pd    0.00002    0.00162   -0.02030
 18 Pd    0.00339    0.00375   -0.01568
 19 Pd   -0.00463    0.00376   -0.00889
 20 Pd   -0.01139    0.00228    0.00419
 21 Au   -0.01038    0.01127   -0.00505
 22 Pd    0.00260    0.00759    0.01178
 23 Pd   -0.00151   -0.00087   -0.00427
 24 Pd   -0.01390    0.00997    0.00224
 25 Pd   -0.00009   -0.00250    0.00969
 26 Pd   -0.00141   -0.00820   -0.00837
 27 Pd   -0.00234    0.00036    0.02144
 28 Pd   -0.00287    0.00401    0.00128
 29 Pd    0.00467   -0.00270   -0.00008
 30 Au    0.01264   -0.00302    0.00651
 31 Pd    0.00532   -0.00472    0.00843
 32 Pd   -0.00302    0.00472    0.01365
 33 Pd    0.00116    0.00604    0.01857
 34 Pd    0.00774   -0.00644    0.00099
 35 Pd   -0.00422    0.00271   -0.00421
 36 Pd    0.00472   -0.01022    0.01691
 37 Au   -0.00044    0.01690    0.01296
 38 Pd    0.00465   -0.00249   -0.00425
 39 Pd    0.00181   -0.00417   -0.00434
 40 Pd   -0.00561   -0.00019    0.00003
 41 Pd    0.00030    0.00130    0.00499
 42 Pd    0.00117    0.00250   -0.00099
 43 Au   -0.00004    0.00469    0.00285
 44 Pd    0.00044    0.01089   -0.01372
 45 Pd    0.00027    0.00226   -0.00775
 46 Pd   -0.00213   -0.00495   -0.00832
 47 Au   -0.00460    0.00090   -0.00184

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.579    53.578   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    196.813   196.813   1.2% |
Hamiltonian:                                33.217     0.141   0.0% |
 Atomic:                                     8.967     7.133   0.0% |
  XC Correction:                             1.834     1.834   0.0% |
 Calculate atomic Hamiltonians:             15.711    15.711   0.1% |
 Communicate:                                0.242     0.242   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 8.072     8.072   0.0% |
LCAO initialization:                       111.738     0.345   0.0% |
 LCAO eigensolver:                           7.154     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.140     0.140   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          6.492     6.492   0.0% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             102.908   102.908   0.6% |
 Set positions (LCAO WFS):                   1.331     0.272   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.737     0.737   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.577     0.577   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               16025.829   856.654   5.2% |-|
 Davidson:                               13229.865  2472.664  15.0% |-----|
  Apply H:                                1367.663  1345.416   8.2% |--|
   HMM T:                                   22.247    22.247   0.1% |
  Subspace diag:                          2293.738     0.056   0.0% |
   calc_h_matrix:                         1724.109   369.751   2.2% ||
    Apply H:                              1354.357  1331.034   8.1% |--|
     HMM T:                                 23.323    23.323   0.1% |
   diagonalize:                             69.957    69.957   0.4% |
   rotate_psi:                             499.616   499.616   3.0% ||
  calc. matrices:                         4993.140  2302.194  14.0% |-----|
   Apply H:                               2690.946  2646.841  16.0% |-----|
    HMM T:                                  44.105    44.105   0.3% |
  diagonalize:                            1170.954  1170.954   7.1% |--|
  rotate_psi:                              931.705   931.705   5.6% |-|
 Density:                                 1226.075     0.011   0.0% |
  Atomic density matrices:                   2.864     2.864   0.0% |
  Mix:                                     466.293   466.293   2.8% ||
  Multipole moments:                         0.188     0.188   0.0% |
  Pseudo density:                          756.719   756.709   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              671.476     3.129   0.0% |
  Atomic:                                  113.147    71.108   0.4% |
   XC Correction:                           42.039    42.039   0.3% |
  Calculate atomic Hamiltonians:           369.698   369.698   2.2% ||
  Communicate:                               1.685     1.685   0.0% |
  Poisson:                                   1.822     1.822   0.0% |
  XC 3D grid:                              181.996   181.996   1.1% |
 Orthonormalize:                            41.758     0.004   0.0% |
  calc_s_matrix:                             7.633     7.633   0.0% |
  inverse-cholesky:                          0.752     0.752   0.0% |
  projections:                              23.026    23.026   0.1% |
  rotate_psi_s:                             10.342    10.342   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      70.316    70.316   0.4% |
-------------------------------------------------------------------
Total:                                             16492.120 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 21:26:33 2023
