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

User:   lacmarco@node030.cluster
Date:   Fri Mar 24 13:06:24 2023
Arch:   x86_64
Pid:    75096
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: 222.77 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      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 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au     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 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 13:09:22  -176.474686
iter:   2 13:10:19  -166.649316  -1.34  -1.21
iter:   3 13:11:19  -185.134059  -1.40  -1.26
iter:   4 13:12:20  -158.782717  -1.38  -1.21
iter:   5 13:13:22  -147.934593  -0.67  -1.33
iter:   6 13:14:23  -142.609179  -1.68  -1.71
iter:   7 13:15:24  -140.408895  -2.27  -1.81
iter:   8 13:16:24  -141.604216  -1.90  -1.83
iter:   9 13:17:24  -138.203977  -2.46  -1.86
iter:  10 13:18:25  -137.159911  -2.37  -1.95
iter:  11 13:19:26  -137.515614  -2.51  -2.05
iter:  12 13:20:27  -137.205333c -2.94  -2.11
iter:  13 13:21:27  -137.064967  -3.34  -2.21
iter:  14 13:22:27  -137.134175c -3.27  -2.28
iter:  15 13:23:26  -136.896538c -3.27  -2.37
iter:  16 13:24:27  -136.773779  -3.48  -2.45
iter:  17 13:25:27  -136.755015c -3.74  -2.65
iter:  18 13:26:28  -136.727139c -4.07  -2.77
iter:  19 13:27:29  -136.744190c -4.17  -2.84
iter:  20 13:28:30  -136.709927c -3.97  -2.87
iter:  21 13:29:31  -136.711740c -4.80  -3.23
iter:  22 13:30:32  -136.707787c -5.02  -3.30
iter:  23 13:31:32  -136.707356c -5.62  -3.43
iter:  24 13:32:32  -136.706468c -5.63  -3.55
iter:  25 13:33:33  -136.710073c -5.82  -3.60
iter:  26 13:34:34  -136.707069c -6.01  -3.47
iter:  27 13:35:34  -136.707458c -5.94  -3.70
iter:  28 13:36:35  -136.707136c -5.97  -3.81
iter:  29 13:37:34  -136.707233c -6.51  -3.87
iter:  30 13:38:35  -136.706880c -6.75  -4.06c
iter:  31 13:39:36  -136.707695c -6.61  -4.16c
iter:  32 13:40:36  -136.706826c -6.80  -4.05c
iter:  33 13:41:38  -136.706962c -7.15  -4.23c
iter:  34 13:42:38  -136.706981c -7.69c -4.40c

Converged after 34 iterations.

Dipole moment: (-158.610849, -1.799057, -0.004531) |e|*Ang

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

Kinetic:       -216.027286
Potential:      +16.796261
External:        +0.000000
XC:             +67.303498
Entropy (-ST):   -2.579613
Local:           -3.489648
--------------------------
Free energy:   -137.996787
Extrapolated:  -136.706981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34224    1.45958
  0   358     -0.33940    1.44835
  0   359     -0.30769    1.31316
  0   360     -0.28293    1.19761

  1   357     -0.30005    1.27834
  1   358     -0.28151    1.19078
  1   359     -0.25629    1.06697
  1   360     -0.23470    0.95913


Fermi level: -0.24288

No gap

Forces in eV/Ang:
  0 Pd    0.03751   -0.03860    0.44456
  1 Pd    0.05918   -0.05627    0.46799
  2 Pd   -0.08237   -0.05697    0.00299
  3 Pd    0.02723    0.09797   -0.03654
  4 Pd    0.05267   -0.08436   -0.38405
  5 Pd    0.03196    0.07995   -0.40368
  6 Pd   -0.04889    0.26397   -0.28258
  7 Pd   -0.28370    0.16291   -0.38233
  8 Pd    0.01095    0.13420   -0.07516
  9 Au    0.11045    0.06232   -0.23728
 10 Pd    0.00820   -0.01451    0.08376
 11 Au    0.22887   -0.02711    0.09753
 12 Au   -0.18102    0.13386    0.07107
 13 Pd   -0.10753    0.19918   -0.14127
 14 Pd    0.13856    0.27379    0.14315
 15 Pd   -0.21625   -0.18086    0.13111
 16 Pd    0.05110    0.16516    0.16170
 17 Pd   -0.09310   -0.30647    0.21919
 18 Pd   -0.10728    0.23025    0.32222
 19 Pd    0.08151   -0.00671    0.37625
 20 Au    0.04724    0.24427    0.41872
 21 Pd    0.10488    0.06321   -0.12746
 22 Pd   -0.04055    0.11919   -0.34031
 23 Pd   -0.06111    0.11734   -0.46077
 24 Pd    0.08462   -0.04857    0.48530
 25 Pd    0.04961   -0.04103    0.45104
 26 Pd   -0.03717    0.03144   -0.14561
 27 Pd   -0.02122    0.01390   -0.14042
 28 Pd    0.04852   -0.13085   -0.48333
 29 Pd    0.11236   -0.07993   -0.36752
 30 Pd   -0.17059    0.14492   -0.31111
 31 Pd   -0.21994    0.02697   -0.16067
 32 Au    0.10699    0.05662   -0.25287
 33 Au   -0.19230   -0.32523   -0.23022
 34 Pd    0.18657   -0.25791   -0.00181
 35 Pd    0.22031   -0.18396   -0.13601
 36 Pd   -0.28456   -0.12260   -0.14439
 37 Pd    0.22096    0.07399   -0.16040
 38 Au   -0.19930   -0.19115   -0.02166
 39 Pd    0.06890    0.17350   -0.04023
 40 Au    0.47787   -0.23749    0.04104
 41 Pd    0.15025   -0.05717    0.07620
 42 Pd    0.08210   -0.19863    0.27863
 43 Au   -0.31311    0.13043    0.73756
 44 Pd   -0.08214   -0.29570    0.09478
 45 Au   -0.07891    0.11574    0.80142
 46 Pd   -0.07940   -0.15189   -0.24615
 47 Pd    0.10422   -0.02335   -0.20755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284637   -0.003860   10.044456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081990    2.193018   10.046799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579870    4.025153   10.819686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795644    1.842001   10.815732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286153    3.655973   11.600368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488895    1.473759   11.598406    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968776    3.324364   12.429902    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150109    1.115614   12.419926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691608    2.944946   13.270031    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906373    0.739113   13.253818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384113    2.563635   14.105309    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610994    0.363730   14.106687    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057970    2.212031   14.923427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270132    0.019918   14.902192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806777    1.859583   15.750022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566482    4.012763   15.748817    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490809    1.482279   16.571263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271576    3.633761   16.577012    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167751    1.122348   17.406701    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981816    3.297297   17.412105    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.900051    0.757309   18.235738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701001    2.937847   18.181120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584052    0.378360   18.979222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377182    2.576820   18.967176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879721    4.392433   10.048530    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671405    6.591832   10.045104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174762    8.431283   10.804825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381170    6.230885   10.805345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876110    8.048613   11.590440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087308    5.855061   11.602021    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546978    7.709750   12.427049    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746857    5.499309   12.442093    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291585    7.334479   13.252259    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466470    5.097649   13.254524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992322    6.936585   14.096752    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200510    4.745335   14.083332    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.637988    6.583675   14.901880    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893354    4.404689   14.900279    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.363363    6.210379   15.733540    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185369    8.445490   15.731683    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.123859    5.839305   16.559196    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886283    8.055982   16.562713    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777061    5.476750   17.402342    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.532726    7.708301   17.448236    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477486    5.100602   18.203344    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272995    7.340391   18.274009    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170539    4.748542   18.988638    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.984088    6.960041   18.992498    ( 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 13:44:22  -152.450827  -1.22
iter:   2 13:45:22  -214.372038  -0.91  -1.68
iter:   3 13:46:24  -144.323909  -1.51  -1.32
iter:   4 13:47:27  -138.646165  -2.00  -1.92
iter:   5 13:48:30  -137.722913  -2.77  -2.19
iter:   6 13:49:31  -137.230918  -2.63  -2.34
iter:   7 13:50:53  -137.268466  -3.43  -2.57
iter:   8 13:51:55  -137.202086c -3.90  -2.54
iter:   9 13:52:56  -137.133174c -3.63  -2.63
iter:  10 13:53:59  -137.127618c -3.98  -2.88
iter:  11 13:55:01  -137.125439c -4.67  -2.98
iter:  12 13:56:02  -137.120045c -4.57  -3.04
iter:  13 13:57:05  -137.121513c -4.66  -3.16
iter:  14 13:58:06  -137.122291c -4.71  -3.26
iter:  15 13:59:09  -137.119567c -5.21  -3.40
iter:  16 14:00:10  -137.119188c -5.42  -3.33
iter:  17 14:01:13  -137.118531c -5.43  -3.60
iter:  18 14:02:16  -137.118150c -5.57  -3.74
iter:  19 14:03:17  -137.118812c -5.94  -3.82
iter:  20 14:04:19  -137.118704c -6.25  -3.87
iter:  21 14:05:34  -137.117695c -6.32  -3.96
iter:  22 14:06:39  -137.118559c -6.41  -3.92
iter:  23 14:07:41  -137.118319c -6.63  -4.08c
iter:  24 14:08:43  -137.118193c -6.92  -4.23c
iter:  25 14:09:37  -137.118345c -7.17  -4.31c
iter:  26 14:10:31  -137.118257c -7.30  -4.28c
iter:  27 14:11:25  -137.117968c -7.07  -4.43c
iter:  28 14:12:50  -137.118365c -7.42c -4.35c

Converged after 28 iterations.

Dipole moment: (-157.598839, -1.881402, -0.009459) |e|*Ang

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

Kinetic:       -227.946206
Potential:      +27.211850
External:        +0.000000
XC:             +68.347082
Entropy (-ST):   -2.574780
Local:           -3.443701
--------------------------
Free energy:   -138.405756
Extrapolated:  -137.118365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34991    1.45284
  0   358     -0.34331    1.42624
  0   359     -0.31544    1.30583
  0   360     -0.29149    1.19371

  1   357     -0.30649    1.26473
  1   358     -0.28678    1.17097
  1   359     -0.26209    1.04917
  1   360     -0.24435    0.96053


Fermi level: -0.25225

No gap

Forces in eV/Ang:
  0 Pd    0.02691   -0.04854    0.13783
  1 Pd    0.07823   -0.03981    0.18253
  2 Pd   -0.00349   -0.05675   -0.09046
  3 Pd    0.06638   -0.00296   -0.05222
  4 Pd   -0.05383    0.06216   -0.25982
  5 Pd   -0.12015    0.09194   -0.22454
  6 Pd   -0.04701    0.01959    0.05234
  7 Pd   -0.06020    0.10903    0.03561
  8 Pd   -0.03591   -0.08433   -0.04379
  9 Au    0.07639    0.06720   -0.03455
 10 Pd   -0.04107    0.05380   -0.04146
 11 Au   -0.06604    0.04305   -0.07494
 12 Au    0.11403    0.00150   -0.02611
 13 Pd    0.03323   -0.09315    0.05408
 14 Pd   -0.04582    0.01842   -0.00063
 15 Pd   -0.03181    0.00374   -0.01859
 16 Pd    0.02564   -0.04234   -0.04449
 17 Pd    0.02230    0.05279   -0.05175
 18 Pd    0.06400   -0.06111    0.22010
 19 Pd    0.07476   -0.06298    0.22522
 20 Au   -0.06147    0.06365    0.20672
 21 Pd    0.00244    0.02913    0.04901
 22 Pd   -0.10473    0.17325   -0.08336
 23 Pd   -0.06433    0.04836   -0.10877
 24 Pd    0.08132   -0.02636    0.16066
 25 Pd    0.04898   -0.07448    0.18502
 26 Pd    0.04563   -0.01518   -0.12862
 27 Pd    0.02922   -0.05318   -0.07063
 28 Pd   -0.06444    0.03015   -0.25579
 29 Pd   -0.06323    0.05764   -0.27713
 30 Pd   -0.05511   -0.00807    0.03084
 31 Pd   -0.07154    0.06625   -0.01183
 32 Au   -0.02200   -0.07043   -0.02522
 33 Au    0.04428    0.02296   -0.05737
 34 Pd   -0.01751    0.02275   -0.09540
 35 Pd   -0.02755    0.02310   -0.07289
 36 Pd    0.06175   -0.03924    0.00714
 37 Pd    0.08785   -0.11259   -0.08068
 38 Au   -0.00671    0.06220    0.10060
 39 Pd   -0.00073   -0.01581    0.12065
 40 Au   -0.09752   -0.01313   -0.04419
 41 Pd   -0.00966    0.03227   -0.03003
 42 Pd    0.14589   -0.11471    0.21328
 43 Au    0.13238   -0.10903    0.30793
 44 Pd   -0.01526   -0.00041    0.03400
 45 Au   -0.06441    0.03558    0.23372
 46 Pd   -0.06231   -0.05596   -0.15981
 47 Pd    0.04977    0.01146   -0.13433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288951   -0.010983   10.072275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093401    2.186618   10.080904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577553    4.016556   10.808110    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804805    1.843842   10.808182    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280418    3.662061   11.558218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474154    1.487405   11.560352    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961617    3.332871   12.430232    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135930    1.133341   12.415842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687235    2.937135   13.262691    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918709    0.749176   13.243991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379012    2.570231   14.101871    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607682    0.368656   14.099252    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068543    2.215259   14.921678    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271972    0.012444   14.905950    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804021    1.868162   15.753187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557485    4.009144   15.749397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495268    1.480573   16.569203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272336    3.633608   16.575321    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173557    1.119702   17.442336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993286    3.289039   17.449624    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893210    0.771039   18.271839    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703693    2.943030   18.184538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569652    0.403362   18.960777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367515    2.585706   18.942730    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892106    4.387939   10.080212    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678835    6.581315   10.079145    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179793    8.430042   10.784968    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384450    6.224355   10.793070    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868915    8.049527   11.546558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081717    5.860668   11.558017    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536017    7.711997   12.423965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732663    5.508449   12.436927    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291178    7.326697   13.243280    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.467809    5.093230   13.241920    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994298    6.933666   14.084431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.201958    4.744138   14.070867    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639484    6.575844   14.899526    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.909671    4.391874   14.886258    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.357981    6.214052   15.745998    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186837    8.447389   15.746300    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.122141    5.832231   16.554438    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888447    8.058840   16.560575    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797701    5.457482   17.436112    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.542667    7.697224   17.504593    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473659    5.093845   18.209869    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.262916    7.347594   18.322261    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160719    4.737896   18.962487    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.992857    6.960986   18.970501    ( 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 14:14:16  -141.762546  -1.69
iter:   2 14:15:10  -156.426826  -1.58  -1.93
iter:   3 14:16:04  -139.179525  -1.98  -1.67
iter:   4 14:16:58  -137.530117  -2.73  -2.17
iter:   5 14:17:51  -137.398460  -3.21  -2.53
iter:   6 14:18:45  -137.285570c -3.74  -2.57
iter:   7 14:19:39  -137.267785c -4.09  -2.83
iter:   8 14:20:46  -137.260118c -4.16  -2.91
iter:   9 14:21:59  -137.253109c -4.28  -3.02
iter:  10 14:23:11  -137.251217c -4.88  -3.19
iter:  11 14:24:23  -137.259021c -5.16  -3.27
iter:  12 14:25:35  -137.248811c -4.80  -3.19
iter:  13 14:26:48  -137.250267c -5.17  -3.50
iter:  14 14:28:00  -137.248574c -5.66  -3.64
iter:  15 14:29:12  -137.248262c -5.60  -3.59
iter:  16 14:30:24  -137.248280c -5.62  -3.79
iter:  17 14:31:37  -137.248501c -6.23  -4.02c
iter:  18 14:32:49  -137.248259c -6.56  -4.13c
iter:  19 14:34:01  -137.248815c -6.60  -4.06c
iter:  20 14:35:13  -137.248280c -6.74  -4.21c
iter:  21 14:36:20  -137.248553c -7.03  -4.26c
iter:  22 14:37:19  -137.248552c -7.11  -4.42c
iter:  23 14:38:14  -137.248567c -7.35  -4.52c
iter:  24 14:39:10  -137.248428c -7.51c -4.58c

Converged after 24 iterations.

Dipole moment: (-156.065579, -0.672047, -0.012800) |e|*Ang

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

Kinetic:       -231.765728
Potential:      +30.263262
External:        +0.000000
XC:             +69.007397
Entropy (-ST):   -2.559939
Local:           -3.473391
--------------------------
Free energy:   -138.528398
Extrapolated:  -137.248428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36167    1.45127
  0   358     -0.34921    1.40030
  0   359     -0.32377    1.28837
  0   360     -0.30574    1.20376

  1   357     -0.31594    1.25208
  1   358     -0.29805    1.16661
  1   359     -0.27211    1.03848
  1   360     -0.25848    0.97034


Fermi level: -0.26441

No gap

Forces in eV/Ang:
  0 Pd    0.02393   -0.04218    0.00530
  1 Pd    0.08074   -0.02521   -0.00566
  2 Pd    0.03188   -0.00577   -0.06987
  3 Pd    0.01844   -0.03965   -0.08055
  4 Pd   -0.05991    0.07206   -0.13790
  5 Pd   -0.05626    0.01184   -0.08813
  6 Pd   -0.05000   -0.00286    0.12030
  7 Pd   -0.01193   -0.00303    0.19541
  8 Pd    0.02628    0.00790   -0.05516
  9 Au   -0.08959   -0.08585   -0.01618
 10 Pd    0.00960    0.00514   -0.06053
 11 Au   -0.00624   -0.01447   -0.08468
 12 Au    0.00894   -0.04797    0.07622
 13 Pd    0.02247   -0.04017    0.09037
 14 Pd   -0.04496   -0.09314    0.05330
 15 Pd    0.07440    0.03763   -0.05178
 16 Pd    0.05198   -0.11087   -0.11907
 17 Pd    0.06315    0.02164   -0.17564
 18 Pd    0.04494   -0.04246    0.07476
 19 Pd    0.00831    0.01078    0.06161
 20 Au   -0.05984   -0.03557    0.10871
 21 Pd   -0.02737   -0.01194    0.06935
 22 Pd   -0.06010    0.10647    0.00864
 23 Pd   -0.03556   -0.00003    0.03900
 24 Pd    0.04582   -0.03140   -0.04027
 25 Pd    0.05365   -0.06945   -0.01697
 26 Pd    0.02436   -0.01455   -0.02684
 27 Pd    0.02771   -0.03070   -0.05376
 28 Pd   -0.06677    0.07193   -0.11885
 29 Pd   -0.08505    0.05928   -0.15680
 30 Pd   -0.00916    0.02607    0.16405
 31 Pd    0.00792    0.02870    0.11237
 32 Au    0.00808    0.05202    0.00142
 33 Au    0.01165    0.04820   -0.00720
 34 Pd   -0.05857    0.05887   -0.06621
 35 Pd   -0.05513    0.05122   -0.05547
 36 Pd    0.05360    0.03080    0.09467
 37 Pd   -0.04452    0.00887    0.05840
 38 Au    0.02967    0.05621    0.06135
 39 Pd   -0.00638   -0.03264    0.09062
 40 Au    0.00783   -0.00522   -0.09232
 41 Pd    0.02683   -0.01741   -0.05308
 42 Pd   -0.01689    0.00935    0.05178
 43 Au    0.02322   -0.03801    0.12709
 44 Pd    0.03645    0.05845    0.04008
 45 Au    0.03680   -0.00865    0.12377
 46 Pd   -0.02884    0.00581   -0.03887
 47 Pd    0.00966    0.01413   -0.08347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294405   -0.020065   10.088930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109785    2.179978   10.098608    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580163    4.011859   10.794008    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811123    1.840156   10.793531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270504    3.673419   11.518300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461195    1.495108   11.528735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951280    3.338976   12.443769    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125397    1.141498   12.437124    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689499    2.937121   13.251218    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.911949    0.741494   13.235047    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378612    2.573189   14.093112    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608530    0.368060   14.085783    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071353    2.211365   14.932756    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274446    0.006577   14.918317    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798422    1.861624   15.763742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561955    4.010826   15.743957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504924    1.466359   16.553652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280366    3.632676   16.552627    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180671    1.115677   17.470124    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999712    3.287457   17.476934    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882831    0.774167   18.305851    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702148    2.944048   18.193979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555339    0.429140   18.950870    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358150    2.590464   18.933379    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904224    4.381219   10.092346    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689797    6.567092   10.095006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184609    8.427931   10.772021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389305    6.217792   10.779150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857442    8.058374   11.507428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069061    5.870095   11.514954    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528511    7.718379   12.442086    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725760    5.516209   12.448897    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.293551    7.331950   13.236941    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.467477    5.094259   13.233323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989119    6.937623   14.070513    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197508    4.748593   14.056691    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.643967    6.575766   14.910225    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.912178    4.389391   14.887339    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.357652    6.220905   15.758976    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187356    8.445690   15.763979    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.128769    5.825846   16.540139    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894974    8.056683   16.553249    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803919    5.449197   17.459399    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545569    7.689460   17.552728    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476367    5.095852   18.219157    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263426    7.350494   18.367781    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152015    4.732867   18.944236    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998778    6.963034   18.947948    ( 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 14:40:40  -139.273656  -1.94
iter:   2 14:41:41  -151.703081  -1.82  -2.10
iter:   3 14:42:43  -138.253417  -2.24  -1.74
iter:   4 14:43:45  -137.385941  -2.93  -2.33
iter:   5 14:44:47  -137.383529  -3.52  -2.78
iter:   6 14:45:50  -137.341187c -4.01  -2.77
iter:   7 14:46:52  -137.326577c -4.38  -2.95
iter:   8 14:47:54  -137.322514c -4.32  -3.10
iter:   9 14:48:57  -137.321829c -4.75  -3.25
iter:  10 14:50:00  -137.321936c -5.05  -3.34
iter:  11 14:51:02  -137.322585c -5.22  -3.34
iter:  12 14:52:05  -137.320580c -5.01  -3.42
iter:  13 14:53:07  -137.318401c -5.58  -3.70
iter:  14 14:54:10  -137.318950c -6.03  -3.64
iter:  15 14:55:12  -137.318343c -6.08  -3.81
iter:  16 14:56:14  -137.318158c -5.75  -3.86
iter:  17 14:57:17  -137.318715c -6.35  -3.88
iter:  18 14:58:19  -137.318413c -6.56  -4.09c
iter:  19 14:59:25  -137.318367c -7.00  -4.20c
iter:  20 15:00:32  -137.318974c -6.74  -4.23c
iter:  21 15:01:37  -137.318762c -7.14  -4.38c
iter:  22 15:02:43  -137.318782c -7.47c -4.55c

Converged after 22 iterations.

Dipole moment: (-155.439435, 0.208678, -0.012392) |e|*Ang

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

Kinetic:       -236.654296
Potential:      +34.257080
External:        +0.000000
XC:             +69.821529
Entropy (-ST):   -2.542757
Local:           -3.471716
--------------------------
Free energy:   -138.590161
Extrapolated:  -137.318782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37550    1.45097
  0   358     -0.35812    1.37912
  0   359     -0.33537    1.27775
  0   360     -0.31964    1.20371

  1   357     -0.32894    1.24784
  1   358     -0.31369    1.17504
  1   359     -0.28550    1.03590
  1   360     -0.27344    0.97561


Fermi level: -0.27832

No gap

Forces in eV/Ang:
  0 Pd    0.02466   -0.02060    0.00162
  1 Pd    0.03331   -0.02324   -0.02972
  2 Pd    0.02555    0.02270   -0.04939
  3 Pd   -0.03017   -0.02241   -0.04153
  4 Pd   -0.00165   -0.00806   -0.04733
  5 Pd    0.03689   -0.04362   -0.01304
  6 Pd   -0.01703   -0.01092    0.05868
  7 Pd   -0.01513   -0.00466    0.08962
  8 Pd   -0.02717   -0.01721   -0.02121
  9 Au   -0.03868    0.00504    0.01841
 10 Pd    0.00977   -0.00962   -0.08733
 11 Au   -0.06123    0.01387   -0.07449
 12 Au    0.01245   -0.03922    0.07892
 13 Pd    0.01771   -0.02006    0.10684
 14 Pd    0.00999   -0.07664    0.02389
 15 Pd    0.05395   -0.00879   -0.00313
 16 Pd    0.03338   -0.03976   -0.05926
 17 Pd    0.00694   -0.00103   -0.07890
 18 Pd   -0.00844   -0.01651    0.02164
 19 Pd   -0.02153    0.01840   -0.01906
 20 Au   -0.03738   -0.04696    0.03868
 21 Pd   -0.00960    0.00193   -0.00249
 22 Pd   -0.01141    0.02789    0.03348
 23 Pd   -0.00004   -0.01047    0.00803
 24 Pd    0.01290   -0.02246   -0.05797
 25 Pd    0.03871   -0.02829   -0.04358
 26 Pd   -0.02697    0.00123   -0.01769
 27 Pd   -0.00850    0.02443   -0.02012
 28 Pd    0.00909    0.01440   -0.03467
 29 Pd   -0.00604    0.00474   -0.05788
 30 Pd    0.02111   -0.00268    0.07393
 31 Pd    0.00119    0.01856    0.06342
 32 Au   -0.05133    0.00763    0.01985
 33 Au    0.01984    0.08552    0.00592
 34 Pd   -0.02908    0.04730   -0.04947
 35 Pd   -0.05582    0.04823   -0.06315
 36 Pd    0.01856    0.03241    0.11031
 37 Pd   -0.03521    0.00846    0.08568
 38 Au    0.05631    0.04521    0.03586
 39 Pd   -0.00196   -0.04875    0.07296
 40 Au   -0.00825    0.02093   -0.05418
 41 Pd    0.02686   -0.00858   -0.03954
 42 Pd   -0.02968    0.03307   -0.03169
 43 Au   -0.00815    0.01382    0.03946
 44 Pd    0.04044    0.03087    0.00433
 45 Au    0.04040   -0.03183    0.03247
 46 Pd   -0.00161    0.02319   -0.00720
 47 Pd   -0.00394    0.01049   -0.02345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300249   -0.026632   10.099520    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120801    2.173656   10.105823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583890    4.012535   10.781455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809685    1.836631   10.782394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267182    3.675562   11.493269    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461436    1.492920   11.511392    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944871    3.341391   12.454596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117083    1.146199   12.453393    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685462    2.934087   13.243748    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906794    0.742043   13.232964    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379270    2.573384   14.077833    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600276    0.370546   14.070713    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074557    2.205661   14.947375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277449    0.002000   14.937177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798762    1.851135   15.771107    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568767    4.008554   15.742831    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513213    1.457408   16.541397    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283090    3.630787   16.535977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181534    1.112937   17.487035    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000178    3.288574   17.488210    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873898    0.771129   18.327403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701222    2.945640   18.195873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547761    0.443967   18.949050    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354093    2.591952   18.926477    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911391    4.375303   10.093689    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699627    6.557583   10.099603    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182363    8.427553   10.762566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389638    6.218891   10.770201    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855092    8.062253   11.483749    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064700    5.873604   11.487373    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527354    7.720617   12.455711    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.721093    5.522371   12.459832    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286983    7.333569   13.235778    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469605    5.105022   13.229109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984672    6.943989   14.057866    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189360    4.755827   14.041278    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.646702    6.578847   14.928286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.910987    4.388538   14.897557    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.364201    6.228961   15.769271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187740    8.439128   15.781194    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.131280    5.825180   16.527987    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901652    8.054997   16.545582    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804439    5.448292   17.466771    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545008    7.688588   17.582414    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482115    5.098551   18.223544    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.267732    7.348090   18.394909    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.147782    4.732780   18.933610    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.001451    6.965133   18.934600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:04:18  -137.874303  -2.29
iter:   2 15:05:24  -138.059263  -2.62  -2.39
iter:   3 15:06:30  -138.344121  -2.98  -2.40
iter:   4 15:07:35  -137.377437  -3.45  -2.23
iter:   5 15:08:37  -137.353771  -4.23  -2.94
iter:   6 15:09:40  -137.347174c -4.50  -3.13
iter:   7 15:10:42  -137.344494c -4.64  -3.25
iter:   8 15:11:44  -137.343345c -4.90  -3.38
iter:   9 15:12:46  -137.343563c -5.19  -3.48
iter:  10 15:13:47  -137.343636c -5.34  -3.59
iter:  11 15:14:49  -137.343328c -5.37  -3.39
iter:  12 15:15:51  -137.341950c -5.93  -3.82
iter:  13 15:16:53  -137.342265c -6.15  -3.90
iter:  14 15:17:55  -137.341948c -6.07  -4.03c
iter:  15 15:19:05  -137.342093c -6.42  -4.19c
iter:  16 15:20:07  -137.341860c -6.58  -4.29c
iter:  17 15:21:09  -137.342309c -6.93  -4.25c
iter:  18 15:22:11  -137.341824c -7.02  -4.28c
iter:  19 15:23:14  -137.342031c -7.23  -4.46c
iter:  20 15:24:17  -137.341971c -7.29  -4.57c
iter:  21 15:25:19  -137.342012c -7.59c -4.71c

Converged after 21 iterations.

Dipole moment: (-154.953591, 0.842680, -0.011269) |e|*Ang

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

Kinetic:       -239.421823
Potential:      +36.508808
External:        +0.000000
XC:             +70.311521
Entropy (-ST):   -2.532594
Local:           -3.474220
--------------------------
Free energy:   -138.608309
Extrapolated:  -137.342012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38431    1.45082
  0   358     -0.36429    1.36761
  0   359     -0.34354    1.27467
  0   360     -0.32836    1.20312

  1   357     -0.33751    1.24656
  1   358     -0.32440    1.18406
  1   359     -0.29495    1.03892
  1   360     -0.28182    0.97332


Fermi level: -0.28716

No gap

Forces in eV/Ang:
  0 Pd    0.00977    0.00303   -0.00643
  1 Pd   -0.01521   -0.00809   -0.01976
  2 Pd    0.01058    0.00314    0.01698
  3 Pd   -0.01086   -0.00501    0.00400
  4 Pd    0.02316   -0.02639    0.00938
  5 Pd    0.03208   -0.03350    0.01428
  6 Pd    0.00340   -0.00109    0.01247
  7 Pd    0.02619   -0.01909    0.01502
  8 Pd   -0.00867    0.04927   -0.00640
  9 Au   -0.06353    0.00465    0.00983
 10 Pd   -0.01136    0.00444   -0.05094
 11 Au    0.00171    0.00138   -0.02315
 12 Au    0.00403   -0.00721    0.02874
 13 Pd   -0.02306    0.00610    0.05217
 14 Pd    0.02613   -0.03608    0.01490
 15 Pd    0.02997   -0.01343   -0.02007
 16 Pd   -0.00721    0.00493   -0.01605
 17 Pd   -0.02098    0.00540   -0.01319
 18 Pd   -0.02021   -0.00891    0.00108
 19 Pd   -0.01869    0.00011   -0.04649
 20 Au   -0.00128   -0.00214   -0.01226
 21 Pd   -0.00640    0.00300   -0.03953
 22 Pd    0.00446   -0.01265    0.01618
 23 Pd    0.01245   -0.00432   -0.01132
 24 Pd   -0.00383   -0.00875   -0.01904
 25 Pd    0.00584    0.00852   -0.02382
 26 Pd   -0.02042   -0.00097    0.03213
 27 Pd   -0.00197    0.01966    0.00317
 28 Pd    0.03112   -0.01670    0.01495
 29 Pd    0.02526   -0.01785    0.01286
 30 Pd    0.00227   -0.00942    0.02409
 31 Pd    0.01590   -0.01460    0.01605
 32 Au   -0.00810    0.04617    0.00886
 33 Au   -0.04629    0.00147    0.01506
 34 Pd   -0.01951    0.01879   -0.02005
 35 Pd   -0.00681   -0.00350   -0.02858
 36 Pd    0.00917    0.01602    0.05188
 37 Pd   -0.00464   -0.00608    0.03840
 38 Au    0.01644   -0.00509    0.02626
 39 Pd    0.01753   -0.01820    0.02437
 40 Au   -0.01209    0.01457   -0.01394
 41 Pd    0.00667    0.01745   -0.00429
 42 Pd   -0.01097    0.02710   -0.05059
 43 Au   -0.00057    0.02159    0.00337
 44 Pd    0.00917    0.00872   -0.02289
 45 Au   -0.00133   -0.01979   -0.01456
 46 Pd    0.02157    0.01190   -0.00046
 47 Pd    0.00347   -0.00090    0.00487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301833   -0.026870   10.099420    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120082    2.172225   10.103937    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585462    4.012999   10.782113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808318    1.835679   10.781862    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269392    3.672899   11.492334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464969    1.488968   11.511723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944717    3.341220   12.457199    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119424    1.144455   12.456804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684031    2.938942   13.242459    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899403    0.742715   13.234120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378054    2.573921   14.070714    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599335    0.371026   14.066659    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075570    2.204223   14.951765    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275341    0.001995   14.944814    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801543    1.845984   15.773216    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572837    4.007007   15.740457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513127    1.457020   16.538403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281085    3.631531   16.532878    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179492    1.111463   17.488454    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998108    3.288661   17.483830    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872874    0.770390   18.327658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700356    2.946089   18.191803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547586    0.443840   18.950979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355146    2.591515   18.924968    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911556    4.373850   10.091317    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701130    6.557685   10.097051    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179928    8.427391   10.765273    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389445    6.221162   10.769868    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858281    8.060865   11.483645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067003    5.872027   11.486565    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527678    7.719595   12.459812    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722567    5.521352   12.462678    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285282    7.338579   13.236911    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.464999    5.106585   13.230582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981968    6.946895   14.054472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187615    4.756317   14.036823    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648248    6.580980   14.935785    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.910217    4.387635   14.902834    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.366839    6.229378   15.773142    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189621    8.436321   15.785541    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.129595    5.826986   16.525328    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902829    8.056842   16.544326    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803293    5.451323   17.461674    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545275    7.690719   17.584835    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483725    5.100021   18.221324    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268024    7.345582   18.395013    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.149823    4.734214   18.932770    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.001982    6.965256   18.934110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:26:47  -137.408715  -3.35
iter:   2 15:27:43  -138.864417  -3.14  -2.79
iter:   3 15:28:39  -137.349229  -3.48  -2.17
iter:   4 15:29:34  -137.347398  -4.63  -3.50
iter:   5 15:30:29  -137.346517c -5.28  -3.58
iter:   6 15:31:25  -137.346511c -5.40  -3.67
iter:   7 15:32:21  -137.346215c -5.79  -3.84
iter:   8 15:33:16  -137.345966c -6.10  -3.93
iter:   9 15:34:14  -137.346887c -6.30  -3.77
iter:  10 15:35:31  -137.346300c -6.39  -4.00
iter:  11 15:36:48  -137.346386c -6.49  -4.21c
iter:  12 15:38:05  -137.346479c -6.92  -4.31c
iter:  13 15:39:22  -137.346326c -7.20  -4.36c
iter:  14 15:40:38  -137.346051c -7.11  -4.45c
iter:  15 15:41:55  -137.346441c -7.26  -4.23c
iter:  16 15:43:13  -137.346221c -7.39  -4.53c
iter:  17 15:44:25  -137.346247c -7.86c -4.84c

Converged after 17 iterations.

Dipole moment: (-154.736991, 0.856546, -0.010234) |e|*Ang

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

Kinetic:       -239.480235
Potential:      +36.558222
External:        +0.000000
XC:             +70.311971
Entropy (-ST):   -2.532678
Local:           -3.469866
--------------------------
Free energy:   -138.612585
Extrapolated:  -137.346247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38488    1.45038
  0   358     -0.36497    1.36759
  0   359     -0.34420    1.27454
  0   360     -0.32951    1.20537

  1   357     -0.33797    1.24554
  1   358     -0.32591    1.18808
  1   359     -0.29654    1.04348
  1   360     -0.28178    0.96971


Fermi level: -0.28784

No gap

Forces in eV/Ang:
  0 Pd    0.00159    0.00423   -0.00530
  1 Pd   -0.01310   -0.00277   -0.01162
  2 Pd    0.00631   -0.00777    0.00983
  3 Pd    0.00245   -0.00549    0.01738
  4 Pd    0.01056   -0.00977    0.01037
  5 Pd    0.01040   -0.01252    0.00472
  6 Pd    0.01106    0.00273   -0.00258
  7 Pd    0.00312   -0.00424    0.00292
  8 Pd   -0.02468    0.00015    0.00123
  9 Au    0.00885    0.02570    0.00960
 10 Pd    0.00411   -0.00257   -0.02364
 11 Au   -0.01401    0.00898   -0.01352
 12 Au   -0.01587    0.00341    0.01083
 13 Pd   -0.01290    0.00935    0.02466
 14 Pd    0.01875   -0.01137   -0.01005
 15 Pd    0.00509   -0.01067   -0.01438
 16 Pd   -0.00999    0.01427   -0.00166
 17 Pd   -0.01074   -0.00549   -0.00436
 18 Pd   -0.01000   -0.00433    0.00482
 19 Pd   -0.00874   -0.00022   -0.03090
 20 Au    0.00111    0.00587   -0.00821
 21 Pd    0.00083    0.00592   -0.02992
 22 Pd    0.00016   -0.00163    0.00570
 23 Pd    0.00289    0.00485   -0.01296
 24 Pd    0.00081   -0.00574    0.00024
 25 Pd   -0.00079    0.00652   -0.00614
 26 Pd    0.00630   -0.00685    0.01490
 27 Pd    0.00640   -0.00192    0.01550
 28 Pd    0.01004   -0.01114    0.01651
 29 Pd    0.01699   -0.00901    0.01797
 30 Pd    0.00373   -0.00940    0.00409
 31 Pd   -0.00565   -0.00469    0.00106
 32 Au   -0.01964   -0.01144    0.02202
 33 Au   -0.00025    0.01550    0.01120
 34 Pd    0.00317   -0.00238   -0.00991
 35 Pd   -0.00537   -0.00117   -0.01573
 36 Pd   -0.00532    0.00674    0.02208
 37 Pd    0.00390   -0.00047    0.00901
 38 Au    0.00014   -0.00227   -0.01056
 39 Pd    0.00532   -0.00015    0.01317
 40 Au    0.00317    0.00356   -0.00303
 41 Pd    0.00159    0.01223    0.00587
 42 Pd   -0.00045    0.01167   -0.03431
 43 Au   -0.00396    0.01252    0.00920
 44 Pd   -0.00785   -0.00793   -0.00894
 45 Au    0.00026   -0.00252   -0.00361
 46 Pd    0.01848    0.00039   -0.00344
 47 Pd    0.00369   -0.00307    0.00100

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.515    30.514   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.909   117.909   1.2% |
Hamiltonian:                                18.835     0.143   0.0% |
 Atomic:                                     4.333     3.233   0.0% |
  XC Correction:                             1.100     1.100   0.0% |
 Calculate atomic Hamiltonians:              9.178     9.178   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 5.111     5.111   0.1% |
LCAO initialization:                       108.960     0.449   0.0% |
 LCAO eigensolver:                           9.474     0.002   0.0% |
  Calculate projections:                     0.085     0.085   0.0% |
  DenseAtomicCorrection:                     0.081     0.081   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.615     0.615   0.0% |
  Potential matrix:                          8.601     8.601   0.1% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                              97.364    97.364   1.0% |
 Set positions (LCAO WFS):                   1.673     0.341   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.901     0.901   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.051     0.051   0.0% |
PWDescriptor:                                0.801     0.801   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                9180.164   223.309   2.3% ||
 Davidson:                                7816.567  1392.110  14.6% |-----|
  Apply H:                                 785.847   770.448   8.1% |--|
   HMM T:                                   15.399    15.399   0.2% |
  Subspace diag:                          1335.418     0.040   0.0% |
   calc_h_matrix:                         1006.154   224.136   2.4% ||
    Apply H:                               782.018   765.151   8.1% |--|
     HMM T:                                 16.867    16.867   0.2% |
   diagonalize:                             25.383    25.383   0.3% |
   rotate_psi:                             303.842   303.842   3.2% ||
  calc. matrices:                         2897.151  1349.860  14.2% |-----|
   Apply H:                               1547.291  1517.734  16.0% |-----|
    HMM T:                                  29.557    29.557   0.3% |
  diagonalize:                             844.835   844.835   8.9% |---|
  rotate_psi:                              561.206   561.206   5.9% |-|
 Density:                                  721.587     0.007   0.0% |
  Atomic density matrices:                   1.537     1.537   0.0% |
  Mix:                                     280.720   280.720   3.0% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          439.185   439.178   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              393.731     2.181   0.0% |
  Atomic:                                   60.824    37.661   0.4% |
   XC Correction:                           23.163    23.163   0.2% |
  Calculate atomic Hamiltonians:           221.760   221.760   2.3% ||
  Communicate:                               0.096     0.096   0.0% |
  Poisson:                                   1.128     1.128   0.0% |
  XC 3D grid:                              107.742   107.742   1.1% |
 Orthonormalize:                            24.969     0.003   0.0% |
  calc_s_matrix:                             4.372     4.372   0.0% |
  inverse-cholesky:                          0.576     0.576   0.0% |
  projections:                              13.709    13.709   0.1% |
  rotate_psi_s:                              6.308     6.308   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.513    47.513   0.5% |
-------------------------------------------------------------------
Total:                                              9504.731 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 15:44:49 2023
