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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 23:47:59 2023
Arch:   x86_64
Pid:    55153
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: -10001714.413917

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: 224.71 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 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 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:51:50  -178.101019
iter:   2 23:53:07  -166.609222  -1.32  -1.21
iter:   3 23:54:19  -168.127668  -1.46  -1.27
iter:   4 23:55:32  -193.770878  -0.91  -1.28
iter:   5 23:56:45  -165.045808  -0.61  -1.26
iter:   6 23:57:51  -147.218585  -1.70  -1.69
iter:   7 23:58:46  -141.660234  -1.58  -1.79
iter:   8 23:59:48  -141.158774  -2.40  -1.78
iter:   9 00:00:50  -139.986019  -2.34  -1.87
iter:  10 00:01:52  -138.198197  -2.34  -1.95
iter:  11 00:02:52  -137.844499  -2.45  -2.05
iter:  12 00:03:48  -137.793776  -2.84  -2.14
iter:  13 00:04:50  -137.655590c -3.23  -2.24
iter:  14 00:05:52  -137.553622c -2.89  -2.35
iter:  15 00:06:54  -137.531244c -3.54  -2.60
iter:  16 00:07:54  -137.571212c -4.04  -2.73
iter:  17 00:08:51  -137.522868c -4.01  -2.67
iter:  18 00:09:54  -137.505683c -4.15  -2.78
iter:  19 00:10:56  -137.502957c -4.32  -2.99
iter:  20 00:11:58  -137.501101c -4.61  -3.05
iter:  21 00:13:00  -137.500086c -4.88  -3.16
iter:  22 00:13:56  -137.503363c -5.20  -3.24
iter:  23 00:14:58  -137.502545c -4.91  -3.20
iter:  24 00:16:06  -137.499434c -5.38  -3.28
iter:  25 00:17:06  -137.499414c -5.63  -3.44
iter:  26 00:18:08  -137.498975c -5.73  -3.56
iter:  27 00:19:02  -137.498698c -5.84  -3.68
iter:  28 00:20:04  -137.499089c -5.90  -3.79
iter:  29 00:21:05  -137.498841c -6.29  -3.83
iter:  30 00:22:07  -137.499189c -6.53  -3.92
iter:  31 00:23:08  -137.499061c -6.40  -3.91
iter:  32 00:24:03  -137.499069c -6.59  -4.06c
iter:  33 00:25:05  -137.499117c -7.33  -4.12c
iter:  34 00:26:06  -137.499004c -6.87  -4.15c
iter:  35 00:27:07  -137.498990c -7.04  -4.22c
iter:  36 00:28:07  -137.498963c -7.20  -4.31c
iter:  37 00:29:03  -137.498994c -7.45c -4.40c

Converged after 37 iterations.

Dipole moment: (-157.138049, 0.212459, -0.005048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -225.758680
Potential:      +20.999607
External:        +0.000000
XC:             +72.277207
Entropy (-ST):   -2.695505
Local:           -3.669375
--------------------------
Free energy:   -138.846747
Extrapolated:  -137.498994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.36564    1.51001
  0   360     -0.35244    1.45956
  0   361     -0.34421    1.42648
  0   362     -0.32714    1.35421

  1   359     -0.30081    1.23416
  1   360     -0.28344    1.15058
  1   361     -0.27191    1.09381
  1   362     -0.25760    1.02254


Fermi level: -0.25309

No gap

Forces in eV/Ang:
  0 Pd    0.09756   -0.04988    0.50402
  1 Pd    0.06334   -0.04693    0.48417
  2 Pd   -0.08645   -0.04060   -0.01412
  3 Pd   -0.01563    0.21952   -0.04830
  4 Pd    0.06432   -0.05077   -0.62880
  5 Pd    0.02786    0.08289   -0.39776
  6 Pd    0.02292    0.13131   -0.25562
  7 Pd   -0.13956   -0.03973   -0.25419
  8 Pd   -0.13173    0.01685   -0.02494
  9 Au   -0.03775    0.18719   -0.08719
 10 Au   -0.08322   -0.40003    0.09489
 11 Pd    0.14222   -0.09517    0.30925
 12 Pd    0.10195    0.16214   -0.10356
 13 Pd   -0.20772   -0.17419   -0.26950
 14 Pd    0.07766    0.17892   -0.04620
 15 Pd   -0.16989    0.13621    0.08361
 16 Pd   -0.01734   -0.19110    0.07751
 17 Pd    0.04939    0.06354    0.32410
 18 Au   -0.18297    0.28714    0.74019
 19 Pd    0.01427    0.13625    0.23276
 20 Pd    0.23114    0.02015    0.11857
 21 Au   -0.07668    0.06585    0.35126
 22 Pd   -0.09031   -0.09008   -0.43137
 23 Pd   -0.05526    0.11500   -0.35614
 24 Pd    0.06547   -0.09524    0.50258
 25 Pd    0.15154   -0.12082    0.38007
 26 Pd   -0.21659   -0.02821   -0.05230
 27 Pd    0.00310    0.08581   -0.01894
 28 Au    0.11783   -0.09758   -0.76109
 29 Pd   -0.07916   -0.05002   -0.39689
 30 Pd    0.06920    0.15972   -0.10250
 31 Pd   -0.14070   -0.09878   -0.08225
 32 Pd   -0.08929    0.04691   -0.18013
 33 Au   -0.25054    0.20680   -0.16833
 34 Pd    0.22309   -0.20256    0.20755
 35 Au    0.38525    0.13080    0.10894
 36 Pd   -0.11326    0.10466    0.02490
 37 Pd    0.12738   -0.01031   -0.05429
 38 Pd   -0.26172   -0.04861    0.06591
 39 Au    0.14360   -0.05149   -0.17114
 40 Pd    0.27978   -0.26879    0.17690
 41 Pd    0.26879   -0.08444    0.09418
 42 Pd   -0.01986    0.11470    0.17639
 43 Pd   -0.25457   -0.13528    0.20216
 44 Pd    0.03212   -0.02840   -0.10365
 45 Au   -0.08714   -0.21411    0.62519
 46 Pd   -0.03558    0.00502   -0.43743
 47 Pd    0.08038    0.05785   -0.41124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290642   -0.004988   10.050402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082406    2.193952   10.048417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579462    4.026789   10.817975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791358    1.854156   10.814556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287318    3.659332   11.575893    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488486    1.474052   11.598997    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975957    3.311098   12.432597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164523    1.095350   12.432741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677341    2.933211   13.275053    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891553    0.751601   13.268827    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374971    2.525083   14.106423    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602329    0.356924   14.127858    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086267    2.214859   14.905964    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260113   -0.017419   14.889370    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800686    1.850096   15.731086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571118    4.044470   15.744068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483966    1.446653   16.562844    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285824    3.670762   16.587503    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.160182    1.128036   17.448499    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975092    3.311592   17.397756    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918442    0.734897   18.205723    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682846    2.938112   18.228992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579075    0.357432   18.970116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377767    2.576586   18.977639    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877805    4.387767   10.050258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681598    6.583854   10.038007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156820    8.425318   10.814157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383603    6.238075   10.817492    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.883042    8.051940   11.562665    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068156    5.858052   11.599085    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570957    7.711230   12.447910    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754781    5.486734   12.449935    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271957    7.333508   13.259533    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.460646    5.150852   13.260714    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995974    6.942120   14.117689    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.217004    4.776811   14.107827    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655118    6.606401   14.918809    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883996    4.396259   14.910890    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357121    6.224633   15.742297    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192839    8.422990   15.718592    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104050    5.836174   16.572783    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898137    8.053254   16.564511    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766865    5.508083   17.392119    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.538580    7.681730   17.394696    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488911    5.127331   18.183502    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272172    7.307406   18.256385    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174921    4.764233   18.969510    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.981703    6.968161   18.972129    ( 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 00:31:00  -145.611194  -1.35
iter:   2 00:32:25  -159.520376  -1.44  -1.83
iter:   3 00:33:51  -142.582419  -1.76  -1.64
iter:   4 00:35:15  -138.932249  -2.49  -1.96
iter:   5 00:36:40  -138.613732  -2.69  -2.24
iter:   6 00:38:17  -137.979071  -3.28  -2.25
iter:   7 00:39:44  -137.925040  -3.39  -2.63
iter:   8 00:41:11  -137.901687c -3.77  -2.75
iter:   9 00:42:37  -137.917141c -3.97  -2.86
iter:  10 00:44:03  -137.892596c -4.44  -2.86
iter:  11 00:45:29  -137.888074c -4.71  -3.03
iter:  12 00:47:00  -137.887572c -4.39  -3.14
iter:  13 00:48:29  -137.888098c -4.94  -3.34
iter:  14 00:49:55  -137.888234c -5.36  -3.34
iter:  15 00:51:20  -137.886556c -5.22  -3.47
iter:  16 00:52:40  -137.887184c -5.26  -3.63
iter:  17 00:53:58  -137.886208c -5.57  -3.48
iter:  18 00:55:16  -137.885858c -5.88  -3.77
iter:  19 00:56:43  -137.885440c -6.26  -3.89
iter:  20 00:58:14  -137.885792c -6.42  -3.94
iter:  21 00:59:55  -137.885549c -6.51  -3.99
iter:  22 01:01:23  -137.885419c -6.68  -4.13c
iter:  23 01:02:49  -137.885603c -6.91  -4.14c
iter:  24 01:04:14  -137.885490c -7.06  -4.18c
iter:  25 01:05:40  -137.885395c -6.89  -4.34c
iter:  26 01:07:05  -137.885602c -7.26  -4.41c
iter:  27 01:08:32  -137.885479c -7.19  -4.41c
iter:  28 01:11:57  -137.885437c -7.44c -4.65c

Converged after 28 iterations.

Dipole moment: (-152.262139, 1.699012, -0.007558) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -231.885963
Potential:      +26.129393
External:        +0.000000
XC:             +72.858006
Entropy (-ST):   -2.684874
Local:           -3.644436
--------------------------
Free energy:   -139.227873
Extrapolated:  -137.885437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37376    1.50536
  0   360     -0.36006    1.45261
  0   361     -0.35112    1.41633
  0   362     -0.33689    1.35586

  1   359     -0.30593    1.21396
  1   360     -0.28918    1.13275
  1   361     -0.27536    1.06436
  1   362     -0.26220    0.99866


Fermi level: -0.26247

No gap

Forces in eV/Ang:
  0 Pd    0.02639   -0.03294    0.16961
  1 Pd    0.05411   -0.04697    0.17895
  2 Pd    0.03600   -0.05062   -0.02781
  3 Pd    0.04642   -0.00058   -0.04573
  4 Pd   -0.08014    0.06867   -0.19885
  5 Pd   -0.08652    0.08502   -0.20802
  6 Pd   -0.09749    0.06851    0.02797
  7 Pd   -0.04566    0.09614    0.06064
  8 Pd    0.05411   -0.02004   -0.00674
  9 Au    0.12708   -0.09146   -0.15524
 10 Au    0.02139    0.19019   -0.04982
 11 Pd   -0.15830   -0.10872   -0.08797
 12 Pd   -0.03606   -0.01572    0.06968
 13 Pd    0.12945   -0.08676    0.10537
 14 Pd    0.03864    0.06955    0.07388
 15 Pd   -0.02697    0.00577    0.02648
 16 Pd    0.00915   -0.00653    0.02818
 17 Pd   -0.01574    0.00254   -0.13578
 18 Au    0.16471   -0.17619    0.25967
 19 Pd    0.11593   -0.03654    0.14264
 20 Pd   -0.01590   -0.01736   -0.04458
 21 Au   -0.07354    0.09755    0.19641
 22 Pd   -0.02184   -0.03940   -0.16953
 23 Pd   -0.16144    0.11555   -0.06446
 24 Pd    0.03555   -0.02350    0.17565
 25 Pd    0.16749   -0.13658    0.15406
 26 Pd    0.01724   -0.02937   -0.03716
 27 Pd    0.04103   -0.04515   -0.06385
 28 Au   -0.10186    0.08548   -0.29655
 29 Pd   -0.09851    0.05024   -0.22243
 30 Pd   -0.14349    0.09113    0.02405
 31 Pd   -0.11234    0.07280    0.06504
 32 Pd    0.07168   -0.02742   -0.03047
 33 Au    0.10647   -0.12487   -0.00418
 34 Pd    0.12370    0.08322   -0.09448
 35 Au   -0.16814   -0.01555   -0.08682
 36 Pd   -0.03491   -0.01494   -0.02173
 37 Pd    0.14015   -0.04085    0.02016
 38 Pd   -0.00001    0.03768    0.04457
 39 Au   -0.11742   -0.03457    0.19475
 40 Pd    0.04487    0.00753    0.02090
 41 Pd   -0.00901   -0.02164   -0.06278
 42 Pd    0.06816   -0.03335    0.15793
 43 Pd    0.06006   -0.07492    0.15687
 44 Pd   -0.08347    0.00124   -0.00578
 45 Au   -0.08128    0.11544    0.16091
 46 Pd    0.01241   -0.02628   -0.12519
 47 Pd    0.05835    0.03475   -0.19420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296387   -0.010255   10.084067    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090566    2.187082   10.082675    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581485    4.019650   10.814269    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796505    1.859900   10.807799    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279421    3.666213   11.535421    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478859    1.486432   11.563544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964885    3.322783   12.429179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155357    1.105814   12.433274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680335    2.931257   13.273585    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905777    0.745602   13.247921    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375329    2.537274   14.102967    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587132    0.341380   14.125509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084647    2.217270   14.911569    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270120   -0.032426   14.894856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807372    1.863166   15.738712    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563388    4.048769   15.749454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484603    1.440809   16.568272    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285247    3.672748   16.579820    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175068    1.114534   17.499207    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989359    3.310823   17.421007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922657    0.733350   18.203523    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.672005    2.951542   18.261823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574067    0.350327   18.938384    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356963    2.593473   18.960485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883798    4.382429   10.084608    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705675    6.564293   10.066528    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153150    8.421053   10.808321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388601    6.234938   10.809341    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873959    8.059597   11.506986    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054258    5.862745   11.561929    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555600    7.726376   12.448077    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737598    5.492840   12.455548    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278180    7.331465   13.251113    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466766    5.141370   13.255756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.016700    6.946725   14.111867    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.207064    4.778412   14.100311    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647936    6.607383   14.916865    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.904159    4.391091   14.911868    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350189    6.227860   15.749383    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182575    8.417485   15.737390    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116835    5.829958   16.579971    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904176    8.048425   16.559484    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774505    5.507124   17.415709    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.539034    7.669173   17.418841    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479762    5.126728   18.180064    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260128    7.315565   18.292217    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175465    4.761217   18.942929    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990821    6.973855   18.937975    ( 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 01:13:54  -141.041326  -1.79
iter:   2 01:15:12  -154.092690  -1.72  -2.02
iter:   3 01:16:45  -139.465393  -2.10  -1.72
iter:   4 01:18:08  -138.230107  -2.79  -2.23
iter:   5 01:19:35  -138.159331  -3.26  -2.56
iter:   6 01:20:52  -138.051471c -3.76  -2.58
iter:   7 01:22:11  -138.026462c -4.28  -2.87
iter:   8 01:23:40  -138.022234c -4.18  -3.02
iter:   9 01:24:52  -138.019661c -4.52  -3.15
iter:  10 01:26:12  -138.018762c -5.10  -3.29
iter:  11 01:27:45  -138.019660c -4.95  -3.37
iter:  12 01:29:09  -138.018507c -5.17  -3.44
iter:  13 01:30:22  -138.017917c -5.43  -3.51
iter:  14 01:31:36  -138.018847c -5.78  -3.69
iter:  15 01:32:51  -138.017621c -5.98  -3.73
iter:  16 01:34:06  -138.017441c -5.76  -3.68
iter:  17 01:35:22  -138.017507c -6.16  -4.00c
iter:  18 01:36:38  -138.017316c -6.44  -4.06c
iter:  19 01:37:55  -138.017392c -6.72  -4.11c
iter:  20 01:39:10  -138.017422c -6.74  -4.17c
iter:  21 01:40:25  -138.017093c -6.83  -4.27c
iter:  22 01:41:41  -138.017276c -7.13  -4.18c
iter:  23 01:42:55  -138.017295c -7.43c -4.52c

Converged after 23 iterations.

Dipole moment: (-150.897372, 2.873128, -0.005185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -233.547411
Potential:      +27.366335
External:        +0.000000
XC:             +73.158599
Entropy (-ST):   -2.667076
Local:           -3.661279
--------------------------
Free energy:   -139.350833
Extrapolated:  -138.017295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38344    1.50728
  0   360     -0.36584    1.43905
  0   361     -0.35970    1.41397
  0   362     -0.34406    1.34712

  1   359     -0.31135    1.19608
  1   360     -0.29640    1.12326
  1   361     -0.28087    1.04620
  1   362     -0.26725    0.97815


Fermi level: -0.27163

No gap

Forces in eV/Ang:
  0 Pd    0.00755   -0.02709    0.00587
  1 Pd    0.04799   -0.04468    0.00039
  2 Pd    0.03287   -0.01271   -0.01339
  3 Pd    0.01891   -0.02036   -0.05365
  4 Pd   -0.06651    0.04820   -0.08414
  5 Pd   -0.04887    0.04754   -0.05335
  6 Pd   -0.07248   -0.00163    0.20142
  7 Pd   -0.00815    0.06808    0.21135
  8 Pd    0.03593   -0.02207   -0.02111
  9 Au   -0.02893   -0.04598    0.04026
 10 Au   -0.03254   -0.02628   -0.05719
 11 Pd    0.00480    0.06417   -0.11866
 12 Pd    0.02082   -0.07277    0.08084
 13 Pd    0.02130    0.07131    0.10505
 14 Pd   -0.01478   -0.05877    0.02999
 15 Pd    0.04519   -0.02836    0.03339
 16 Pd    0.08291    0.02688   -0.08536
 17 Pd    0.02915   -0.08581   -0.14482
 18 Au    0.02803   -0.02114    0.10450
 19 Pd    0.03171   -0.05955    0.03975
 20 Pd   -0.00944    0.00082   -0.02783
 21 Au   -0.04990    0.02378    0.11293
 22 Pd   -0.00030    0.01171   -0.02007
 23 Pd   -0.09153    0.06549   -0.01431
 24 Pd    0.03335    0.00641   -0.00541
 25 Pd    0.11245   -0.10734    0.03972
 26 Pd    0.02812   -0.00595   -0.04977
 27 Pd    0.01449   -0.04205   -0.02655
 28 Au   -0.05386    0.03138   -0.18615
 29 Pd   -0.05331    0.04563   -0.08658
 30 Pd   -0.09179   -0.00506    0.12563
 31 Pd    0.00047    0.08075    0.09014
 32 Pd    0.05146    0.00970    0.02535
 33 Au    0.00484    0.01687   -0.02225
 34 Pd   -0.11048    0.02707   -0.09592
 35 Au    0.00413    0.05341   -0.07151
 36 Pd    0.08200   -0.05115    0.00893
 37 Pd   -0.06895    0.00348    0.02783
 38 Pd    0.05758    0.00965    0.02949
 39 Au    0.01026    0.00008    0.02338
 40 Pd   -0.02378    0.02727   -0.15584
 41 Pd   -0.05156   -0.00405   -0.15785
 42 Pd    0.05316   -0.03385    0.06870
 43 Pd    0.07447   -0.02033    0.06420
 44 Pd   -0.02282    0.03032    0.03165
 45 Au   -0.02179    0.01286    0.08924
 46 Pd   -0.01584   -0.00357   -0.02095
 47 Pd    0.00595    0.01669   -0.03423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300655   -0.016486   10.103102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100889    2.177877   10.100970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585787    4.014775   10.810888    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800858    1.861696   10.797398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268068    3.674833   11.501768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468861    1.498502   11.538519    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951065    3.328412   12.452571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149254    1.118620   12.459529    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684925    2.927691   13.269877    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906787    0.739113   13.244565    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370114    2.533908   14.094899    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583606    0.343223   14.111820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087992    2.210027   14.923582    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274528   -0.030271   14.908309    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808730    1.862043   15.745178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564774    4.048015   15.756960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495967    1.440177   16.559524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289547    3.662486   16.560709    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182509    1.109696   17.540723    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999228    3.303900   17.437761    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925493    0.733099   18.200194    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660262    2.960580   18.293477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571145    0.348255   18.918937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336013    2.610046   18.948154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891329    4.380246   10.102349    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.731770    6.540937   10.086882    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153229    8.418321   10.798753    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392499    6.228956   10.802433    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864471    8.065701   11.452222    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040869    5.870196   11.531736    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538034    7.733155   12.464159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729631    5.505081   12.469066    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286572    7.332531   13.249418    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466993    5.142358   13.249004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.011897    6.949938   14.098854    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.208095    4.787738   14.088909    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655172    6.601922   14.917622    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.903760    4.389502   14.915439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352560    6.229863   15.756804    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.181673    8.414853   15.745803    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121483    5.828386   16.563360    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902366    8.045124   16.537079    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784426    5.503400   17.435923    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546577    7.660175   17.438933    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473545    5.130325   18.181948    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.251652    7.318055   18.324774    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173120    4.759646   18.925241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.995958    6.978917   18.915901    ( 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 01:44:41  -138.437285  -2.06
iter:   2 01:45:56  -138.330529  -2.70  -2.46
iter:   3 01:47:09  -138.473055c -3.20  -2.59
iter:   4 01:48:21  -138.175601c -3.51  -2.42
iter:   5 01:49:26  -138.094205  -4.12  -2.71
iter:   6 01:50:32  -138.087807c -4.35  -3.05
iter:   7 01:51:38  -138.084995c -4.44  -3.17
iter:   8 01:52:53  -138.084001c -4.67  -3.32
iter:   9 01:54:06  -138.083968c -5.14  -3.43
iter:  10 01:55:33  -138.092999c -4.83  -3.49
iter:  11 01:56:54  -138.082805c -5.27  -3.28
iter:  12 01:58:07  -138.082835c -5.51  -3.58
iter:  13 01:59:15  -138.082894c -5.99  -3.82
iter:  14 02:00:18  -138.082665c -6.05  -3.91
iter:  15 02:01:21  -138.082666c -5.98  -4.06c
iter:  16 02:02:19  -138.082912c -6.43  -4.20c
iter:  17 02:03:33  -138.082447c -6.70  -4.15c
iter:  18 02:04:53  -138.082637c -6.97  -4.21c
iter:  19 02:06:20  -138.082684c -7.10  -4.37c
iter:  20 02:07:43  -138.082638c -7.15  -4.46c
iter:  21 02:09:04  -138.082659c -7.38  -4.59c
iter:  22 02:10:26  -138.082712c -7.64c -4.70c

Converged after 22 iterations.

Dipole moment: (-150.794078, 3.105578, -0.003731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.026289
Potential:      +29.331581
External:        +0.000000
XC:             +73.586419
Entropy (-ST):   -2.651546
Local:           -3.648651
--------------------------
Free energy:   -139.408485
Extrapolated:  -138.082712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39452    1.50627
  0   360     -0.37266    1.42060
  0   361     -0.37082    1.41297
  0   362     -0.35388    1.34034

  1   359     -0.32290    1.19700
  1   360     -0.30677    1.11838
  1   361     -0.29226    1.04639
  1   362     -0.27729    0.97154


Fermi level: -0.28298

No gap

Forces in eV/Ang:
  0 Pd   -0.00019   -0.00805    0.01920
  1 Pd    0.02416   -0.01973   -0.00235
  2 Pd   -0.00169   -0.00473   -0.01414
  3 Pd   -0.03746   -0.00773   -0.00656
  4 Pd    0.01035   -0.01402    0.00774
  5 Pd    0.02175   -0.03533    0.00312
  6 Pd    0.01397   -0.02342    0.08319
  7 Pd    0.00315   -0.01925    0.07864
  8 Pd   -0.04606    0.01950   -0.00275
  9 Au   -0.02186    0.01349    0.01286
 10 Au   -0.00684    0.03849   -0.06128
 11 Pd    0.00969    0.03690   -0.09470
 12 Pd   -0.00269   -0.02621    0.10027
 13 Pd   -0.00308    0.04688    0.09648
 14 Pd    0.02489   -0.04245    0.00625
 15 Pd    0.03520   -0.05727    0.01401
 16 Pd    0.02258    0.00718   -0.03802
 17 Pd    0.05163   -0.05166   -0.06896
 18 Au   -0.03522    0.03310    0.02425
 19 Pd   -0.03873   -0.00904   -0.02062
 20 Pd   -0.00302   -0.01374    0.00779
 21 Au   -0.01504   -0.03457    0.02388
 22 Pd    0.01093    0.03857   -0.00476
 23 Pd   -0.02443    0.02188   -0.00081
 24 Pd    0.00674    0.00222   -0.00763
 25 Pd    0.03310   -0.03515   -0.01321
 26 Pd   -0.01053    0.03016   -0.01977
 27 Pd    0.00956    0.01268    0.00157
 28 Au    0.01927   -0.01958   -0.07331
 29 Pd    0.03051   -0.00462   -0.01830
 30 Pd   -0.00183    0.00791    0.07052
 31 Pd   -0.00229    0.02280    0.03891
 32 Pd   -0.05698    0.04038    0.01440
 33 Au    0.01144    0.02862    0.01560
 34 Pd   -0.05690    0.03822   -0.10736
 35 Au   -0.05216   -0.02102   -0.05638
 36 Pd    0.03610   -0.01228    0.05507
 37 Pd   -0.04447    0.00393    0.05189
 38 Pd    0.07669   -0.01165    0.00851
 39 Au   -0.00915   -0.00316    0.01542
 40 Pd   -0.04154   -0.00058   -0.07210
 41 Pd    0.03407   -0.00139   -0.10844
 42 Pd   -0.01470   -0.00171   -0.01891
 43 Pd    0.01547    0.04162   -0.00702
 44 Pd    0.03860    0.00942    0.03709
 45 Au    0.04425   -0.02006    0.01918
 46 Pd   -0.01974    0.00768   -0.02596
 47 Pd   -0.03608   -0.00332    0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302483   -0.019716   10.115038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107583    2.172218   10.109882    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586618    4.012094   10.807750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797421    1.862188   10.793239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266040    3.675650   11.489042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468391    1.498173   11.528197    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948498    3.328216   12.468150    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146912    1.120143   12.475628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679907    2.929287   13.268437    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905718    0.739084   13.242849    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367885    2.538971   14.084619    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582557    0.346541   14.096330    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088402    2.205466   14.940226    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275915   -0.025636   14.924435    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813325    1.858014   15.748316    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568548    4.040954   15.761360    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501631    1.439922   16.553234    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297472    3.653583   16.546819    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180917    1.111969   17.560974    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998031    3.301281   17.442065    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926693    0.731055   18.200444    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654117    2.959751   18.308526    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571166    0.351921   18.909215    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325356    2.619010   18.942479    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894798    4.379219   10.110473    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.745345    6.528314   10.093920    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150974    8.421170   10.793118    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395275    6.229079   10.800052    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864027    8.065199   11.421739    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040077    5.871744   11.517164    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532072    7.737888   12.477099    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725172    5.511471   12.477879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281430    7.338030   13.249600    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468819    5.145686   13.248628    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.006094    6.955948   14.081210    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200907    4.787501   14.078066    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660581    6.599351   14.924986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900375    4.389027   14.923215    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362032    6.229053   15.760616    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179293    8.413069   15.751706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119058    5.826681   16.551112    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907762    8.043441   16.517017    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785600    5.502429   17.441178    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549931    7.661925   17.445870    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476261    5.132282   18.186733    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.254029    7.316496   18.340293    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169936    4.759965   18.913686    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.993547    6.980424   18.906119    ( 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 02:12:21  -138.222549  -2.52
iter:   2 02:13:41  -139.921414  -2.90  -2.69
iter:   3 02:15:05  -138.136141  -3.27  -2.13
iter:   4 02:16:28  -138.110838  -4.05  -2.98
iter:   5 02:17:50  -138.107592c -4.62  -3.23
iter:   6 02:19:10  -138.106320c -4.80  -3.29
iter:   7 02:20:31  -138.105381c -4.92  -3.40
iter:   8 02:21:51  -138.104819c -5.14  -3.54
iter:   9 02:23:12  -138.106737c -5.52  -3.61
iter:  10 02:24:32  -138.104218c -5.66  -3.58
iter:  11 02:25:54  -138.104115c -5.64  -3.85
iter:  12 02:27:15  -138.104182c -6.05  -4.04c
iter:  13 02:28:36  -138.104139c -6.40  -4.13c
iter:  14 02:29:57  -138.104228c -6.49  -4.23c
iter:  15 02:31:18  -138.104059c -6.77  -4.34c
iter:  16 02:32:37  -138.104237c -7.06  -4.28c
iter:  17 02:33:57  -138.104106c -7.09  -4.44c
iter:  18 02:35:22  -138.104143c -7.33  -4.53c
iter:  19 02:36:43  -138.104113c -7.58c -4.68c

Converged after 19 iterations.

Dipole moment: (-151.017061, 3.005369, -0.003929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.968714
Potential:      +30.080580
External:        +0.000000
XC:             +73.748827
Entropy (-ST):   -2.645187
Local:           -3.642212
--------------------------
Free energy:   -139.426706
Extrapolated:  -138.104113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40245    1.50817
  0   360     -0.37869    1.41486
  0   361     -0.37747    1.40979
  0   362     -0.35958    1.33277

  1   359     -0.33099    1.20026
  1   360     -0.31282    1.11164
  1   361     -0.30009    1.04842
  1   362     -0.28484    0.97225


Fermi level: -0.29039

No gap

Forces in eV/Ang:
  0 Pd   -0.00721    0.00056    0.00511
  1 Pd   -0.00830    0.00881    0.00025
  2 Pd   -0.00351   -0.01482    0.01620
  3 Pd   -0.01411   -0.00715    0.01381
  4 Pd    0.03699   -0.03076    0.02492
  5 Pd    0.01393   -0.03459    0.01959
  6 Pd    0.02033   -0.01996    0.01406
  7 Pd    0.01764   -0.02131    0.01422
  8 Pd   -0.03013    0.04115    0.00173
  9 Au   -0.01881    0.01301    0.00937
 10 Au   -0.01999    0.00830   -0.03795
 11 Pd    0.01395    0.02670   -0.05511
 12 Pd    0.00686   -0.01103    0.03982
 13 Pd   -0.02513    0.02745    0.05407
 14 Pd    0.01895   -0.02728   -0.00062
 15 Pd    0.01920   -0.02339    0.01828
 16 Pd   -0.01233    0.01359   -0.02257
 17 Pd    0.00259   -0.00832    0.00087
 18 Au   -0.02311    0.00596    0.01463
 19 Pd   -0.01791    0.00746   -0.01308
 20 Pd   -0.00146   -0.01596    0.00553
 21 Au   -0.01723   -0.00854   -0.02702
 22 Pd    0.00043    0.01368    0.00074
 23 Pd    0.00916    0.00383    0.01317
 24 Pd   -0.00578   -0.00282   -0.00611
 25 Pd   -0.00646    0.00864   -0.02345
 26 Pd   -0.00133    0.01018    0.01033
 27 Pd    0.01564    0.01415    0.02076
 28 Au    0.03130   -0.02081   -0.02113
 29 Pd    0.03298   -0.01318    0.01713
 30 Pd    0.01823   -0.01718    0.02132
 31 Pd    0.02468   -0.00776    0.01098
 32 Pd   -0.04737    0.03090    0.00888
 33 Au   -0.04022    0.02365    0.00576
 34 Pd   -0.03424    0.00983   -0.05666
 35 Au    0.00201   -0.00417   -0.04257
 36 Pd    0.01620   -0.01309    0.03288
 37 Pd   -0.02387    0.01835    0.03142
 38 Pd    0.02559   -0.02363    0.01736
 39 Au    0.01616    0.00245    0.00803
 40 Pd   -0.01163    0.01301   -0.03444
 41 Pd    0.01172   -0.00369   -0.02091
 42 Pd   -0.01655    0.00069   -0.03290
 43 Pd    0.01019    0.02140   -0.01270
 44 Pd    0.01566    0.00264   -0.00360
 45 Au    0.02134    0.01094   -0.01914
 46 Pd   -0.00375   -0.00644   -0.00343
 47 Pd   -0.00985   -0.00405   -0.00524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301961   -0.020439   10.118369    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108070    2.172020   10.112051    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586602    4.009427   10.809166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795204    1.861178   10.793940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269957    3.672216   11.489148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469606    1.494044   11.528041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950045    3.325767   12.473786    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148654    1.118263   12.481545    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675429    2.934828   13.268306    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903441    0.740194   13.243359    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364835    2.541748   14.077321    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583562    0.350517   14.085372    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089286    2.202792   14.949088    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273508   -0.021184   14.935372    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816715    1.853675   15.749219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571886    4.036468   15.764766    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501390    1.441812   16.548879    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299273    3.650539   16.543233    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178397    1.112298   17.567711    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996026    3.301372   17.441748    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926540    0.728512   18.200896    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650286    2.958927   18.308757    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571170    0.354306   18.906972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323680    2.621794   18.943008    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894906    4.378628   10.111621    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.747974    6.526273   10.092720    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150643    8.422896   10.793145    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398051    6.230597   10.802015    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867426    8.062855   11.411849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043716    5.870676   11.515731    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532462    7.736755   12.482855    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727236    5.512229   12.481544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274772    7.343006   13.250845    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.464364    5.148911   13.249272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000512    6.958822   14.069757    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199113    4.787013   14.069851    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663911    6.596870   14.930585    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896853    4.391218   14.928959    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367421    6.225994   15.763856    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180530    8.412954   15.754732    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117077    5.828315   16.543783    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909949    8.042581   16.509762    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784110    5.502044   17.438611    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552487    7.664735   17.446236    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478388    5.133115   18.187255    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256897    7.318229   18.341324    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168867    4.759055   18.910736    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.992039    6.980343   18.902919    ( 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 02:38:39  -138.127171  -3.10
iter:   2 02:40:01  -138.169765  -3.85  -3.09
iter:   3 02:41:24  -138.173716c -4.12  -2.83
iter:   4 02:42:42  -138.111476c -4.68  -2.85
iter:   5 02:43:57  -138.110800c -5.26  -3.45
iter:   6 02:45:09  -138.110028c -5.33  -3.56
iter:   7 02:46:20  -138.109868c -5.48  -3.71
iter:   8 02:47:34  -138.109983c -5.77  -3.86
iter:   9 02:48:49  -138.111543c -5.85  -3.94
iter:  10 02:50:04  -138.109669c -6.23  -3.73
iter:  11 02:51:19  -138.109973c -6.37  -4.04c
iter:  12 02:52:33  -138.109881c -6.56  -4.25c
iter:  13 02:53:37  -138.109835c -7.02  -4.40c
iter:  14 02:54:39  -138.109804c -7.14  -4.50c
iter:  15 02:55:40  -138.109926c -7.19  -4.63c
iter:  16 02:56:37  -138.109716c -7.38  -4.49c
iter:  17 02:57:38  -138.109811c -7.84c -4.67c

Converged after 17 iterations.

Dipole moment: (-151.098129, 2.699639, -0.004039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.752445
Potential:      +29.883059
External:        +0.000000
XC:             +73.722401
Entropy (-ST):   -2.645277
Local:           -3.640188
--------------------------
Free energy:   -139.432449
Extrapolated:  -138.109811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40454    1.51054
  0   360     -0.38021    1.41513
  0   361     -0.37810    1.40636
  0   362     -0.36068    1.33119

  1   359     -0.33307    1.20324
  1   360     -0.31339    1.10727
  1   361     -0.30191    1.05027
  1   362     -0.28697    0.97562


Fermi level: -0.29185

No gap

Forces in eV/Ang:
  0 Pd   -0.00275   -0.00054    0.00722
  1 Pd   -0.01134    0.00816    0.00144
  2 Pd    0.00775   -0.00947    0.01364
  3 Pd    0.00296   -0.00864    0.01399
  4 Pd    0.01086   -0.01093    0.01968
  5 Pd    0.00250   -0.01560    0.00895
  6 Pd    0.01706   -0.00703   -0.00497
  7 Pd    0.00054   -0.00932    0.00318
  8 Pd   -0.02106    0.01592    0.01229
  9 Au    0.00561    0.00464    0.00599
 10 Au    0.00337    0.00401   -0.01087
 11 Pd   -0.00202   -0.00247   -0.02010
 12 Pd   -0.00890    0.00685    0.00921
 13 Pd   -0.01385    0.01035    0.01738
 14 Pd    0.00647   -0.00368   -0.01114
 15 Pd    0.00136   -0.00566    0.00678
 16 Pd   -0.01500    0.00978    0.00021
 17 Pd   -0.00326   -0.00027    0.00134
 18 Au   -0.01170    0.00863    0.01507
 19 Pd   -0.01222    0.00201   -0.00251
 20 Pd    0.00025    0.00146    0.00511
 21 Au   -0.00044    0.00236   -0.02470
 22 Pd    0.00016    0.00558   -0.01110
 23 Pd   -0.00239   -0.00148    0.00230
 24 Pd   -0.00009   -0.00457    0.00546
 25 Pd    0.00298    0.00066   -0.01229
 26 Pd    0.00883   -0.00403    0.01396
 27 Pd    0.01016   -0.00490    0.02082
 28 Au    0.01022   -0.00822   -0.00269
 29 Pd    0.01807   -0.00208    0.01168
 30 Pd    0.01434   -0.00609   -0.00112
 31 Pd    0.00150   -0.00650   -0.00852
 32 Pd   -0.02510    0.00631    0.01987
 33 Au   -0.00489    0.00560    0.00581
 34 Pd    0.00318    0.00673   -0.02474
 35 Au   -0.00299   -0.00302   -0.01262
 36 Pd   -0.01006    0.00878    0.01421
 37 Pd   -0.00493    0.00690    0.00578
 38 Pd    0.00580   -0.01099   -0.00069
 39 Au    0.00534    0.00198   -0.01003
 40 Pd   -0.00435    0.00288   -0.00931
 41 Pd    0.01486   -0.00145   -0.00532
 42 Pd   -0.00605    0.00514   -0.01762
 43 Pd   -0.00195    0.00615   -0.00079
 44 Pd   -0.00213    0.00286   -0.00778
 45 Au    0.00365   -0.00063   -0.01364
 46 Pd    0.00303    0.00240   -0.00696
 47 Pd    0.00530   -0.00878   -0.01361

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.292    38.292   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.354   123.354   1.1% |
Hamiltonian:                                22.383     0.124   0.0% |
 Atomic:                                     4.219     2.964   0.0% |
  XC Correction:                             1.255     1.255   0.0% |
 Calculate atomic Hamiltonians:             11.618    11.618   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 6.348     6.348   0.1% |
LCAO initialization:                       134.823     0.356   0.0% |
 LCAO eigensolver:                           7.181     0.003   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.671     0.671   0.0% |
  Potential matrix:                          6.290     6.290   0.1% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             125.840   125.840   1.1% |
 Set positions (LCAO WFS):                   1.446     0.305   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.809     0.809   0.0% |
  ST tci:                                    0.264     0.264   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.783     0.783   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                               11019.104   141.628   1.2% |
 Davidson:                                9480.822  1607.232  14.1% |-----|
  Apply H:                                1014.990   999.626   8.8% |---|
   HMM T:                                   15.364    15.364   0.1% |
  Subspace diag:                          1691.317     0.043   0.0% |
   calc_h_matrix:                         1279.512   265.515   2.3% ||
    Apply H:                              1013.997   997.518   8.8% |---|
     HMM T:                                 16.479    16.479   0.1% |
   diagonalize:                             44.863    44.863   0.4% |
   rotate_psi:                             366.900   366.900   3.2% ||
  calc. matrices:                         3601.854  1625.795  14.3% |-----|
   Apply H:                               1976.059  1945.324  17.1% |------|
    HMM T:                                  30.735    30.735   0.3% |
  diagonalize:                             911.994   911.994   8.0% |--|
  rotate_psi:                              653.435   653.435   5.7% |-|
 Density:                                  873.070     0.008   0.0% |
  Atomic density matrices:                   1.988     1.988   0.0% |
  Mix:                                     323.486   323.486   2.8% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          547.446   547.439   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              494.087     2.273   0.0% |
  Atomic:                                   93.727    58.384   0.5% |
   XC Correction:                           35.343    35.343   0.3% |
  Calculate atomic Hamiltonians:           269.726   269.726   2.4% ||
  Communicate:                               0.249     0.249   0.0% |
  Poisson:                                   1.268     1.268   0.0% |
  XC 3D grid:                              126.845   126.845   1.1% |
 Orthonormalize:                            29.496     0.003   0.0% |
  calc_s_matrix:                             5.291     5.291   0.0% |
  inverse-cholesky:                          0.699     0.699   0.0% |
  projections:                              16.164    16.164   0.1% |
  rotate_psi_s:                              7.339     7.339   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.296    56.296   0.5% |
-------------------------------------------------------------------
Total:                                             11395.076 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 02:57:54 2023
