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

User:   lacmarco@node497.cluster
Date:   Wed Mar 22 23:57:21 2023
Arch:   x86_64
Pid:    20360
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: -10760468.648328

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: 224.08 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PAu    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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:01:37  -177.393964
iter:   2 00:03:11  -165.866031  -1.28  -1.20
iter:   3 00:04:46  -163.302000  -1.58  -1.27
iter:   4 00:06:33  -198.013977  -0.89  -1.29
iter:   5 00:08:09  -161.891786  -0.69  -1.24
iter:   6 00:09:43  -146.344342  -1.64  -1.65
iter:   7 00:11:20  -141.239221  -1.69  -1.78
iter:   8 00:12:56  -140.458806  -2.35  -1.79
iter:   9 00:14:34  -138.412251  -2.01  -1.88
iter:  10 00:16:37  -137.758548  -2.29  -2.00
iter:  11 00:18:43  -137.445891  -3.03  -2.12
iter:  12 00:20:26  -137.209569  -3.11  -2.16
iter:  13 00:22:07  -137.063590  -2.99  -2.23
iter:  14 00:23:50  -137.020816c -3.11  -2.30
iter:  15 00:25:31  -136.991146c -3.21  -2.36
iter:  16 00:27:08  -137.054044c -3.78  -2.47
iter:  17 00:28:43  -136.999582c -3.58  -2.44
iter:  18 00:30:18  -136.981558c -3.69  -2.56
iter:  19 00:31:51  -136.948026c -3.89  -2.65
iter:  20 00:33:39  -136.950937c -4.38  -2.82
iter:  21 00:35:19  -136.934519c -4.12  -2.87
iter:  22 00:36:59  -136.934643c -4.62  -3.07
iter:  23 00:38:36  -136.932662c -4.78  -3.13
iter:  24 00:40:28  -136.929590c -4.64  -3.20
iter:  25 00:42:18  -136.930065c -5.33  -3.34
iter:  26 00:44:00  -136.929716c -5.65  -3.39
iter:  27 00:45:55  -136.930255c -5.23  -3.46
iter:  28 00:47:32  -136.929042c -5.87  -3.64
iter:  29 00:49:08  -136.929100c -6.36  -3.96
iter:  30 00:50:48  -136.929172c -6.50  -4.20c
iter:  31 00:52:45  -136.929174c -6.76  -4.30c
iter:  32 00:54:29  -136.929171c -7.56c -4.50c

Converged after 32 iterations.

Dipole moment: (-158.139276, -0.968161, -0.116659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -222.038729
Potential:      +24.469118
External:        +0.000000
XC:             +65.163784
Entropy (-ST):   -2.584054
Local:           -3.231317
--------------------------
Free energy:   -138.221198
Extrapolated:  -136.929171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39308    1.54987
  0   355     -0.38376    1.51654
  0   356     -0.35440    1.40097
  0   357     -0.32332    1.26304

  1   354     -0.32158    1.25494
  1   355     -0.31186    1.20897
  1   356     -0.30019    1.15255
  1   357     -0.28270    1.06617


Fermi level: -0.26944

No gap

Forces in eV/Ang:
  0 Pd    0.19793   -0.13061    0.36319
  1 Pd    0.02947   -0.12228    0.31247
  2 Pd   -0.04555    0.17344    0.07381
  3 Pd   -0.07308    0.18212   -0.25485
  4 Pd   -0.12700    0.18642   -0.28557
  5 Au    0.21367    0.29428   -0.84474
  6 Au   -0.13408    0.27517   -0.18889
  7 Pd   -0.15169   -0.08553   -0.10220
  8 Pd    0.21271    0.42953   -0.01118
  9 Au   -0.38777   -0.17239   -0.07357
 10 Pd    0.17333    0.22006    0.24376
 11 Au    0.40320   -0.17337    0.45128
 12 Pd   -0.42580   -0.04647   -0.05416
 13 Pd    0.14419   -0.01143   -0.03958
 14 Au    0.03889    0.12431    0.20965
 15 Pd    0.11060    0.21343   -0.04660
 16 Pd    0.36125    0.07755    0.11855
 17 Pd   -0.27909   -0.27449   -0.14840
 18 Pd   -0.10420   -0.06337    0.16785
 19 Au    0.10022   -0.25516    0.69501
 20 Pd   -0.07211   -0.05776    0.06495
 21 Pd    0.17229    0.18885    0.00302
 22 Au   -0.00468   -0.01250    0.04215
 23 Pd   -0.04761    0.04851   -0.36529
 24 Pd    0.13439   -0.01560    0.34919
 25 Pd    0.16379   -0.16123    0.36963
 26 Pd   -0.23894   -0.04098   -0.06849
 27 Pd   -0.01720    0.01258    0.18739
 28 Au   -0.09621   -0.37755   -0.96443
 29 Pd   -0.19606    0.04444   -0.29269
 30 Pd    0.24902   -0.20921   -0.05139
 31 Pd    0.10210   -0.00630   -0.05823
 32 Pd   -0.10294   -0.17815    0.02147
 33 Pd    0.05317   -0.03719    0.03210
 34 Pd   -0.06135   -0.27907    0.13432
 35 Pd   -0.18296    0.03205   -0.01286
 36 Pd    0.06622   -0.16824   -0.03527
 37 Pd    0.16789    0.24091   -0.23321
 38 Pd   -0.29363   -0.00578   -0.29863
 39 Pd   -0.24110    0.02711   -0.08906
 40 Au    0.28162    0.13534   -0.34397
 41 Pd    0.16285   -0.23075    0.11872
 42 Pd    0.38255    0.06032    0.23911
 43 Pd    0.03406   -0.11166    0.11448
 44 Pd   -0.26420   -0.10097   -0.12610
 45 Au   -0.33200    0.42796    0.45248
 46 Au   -0.19142   -0.17856    0.38013
 47 Pd    0.11707    0.10949   -0.18297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300679   -0.013061   10.036319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079019    2.186417   10.031247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583552    4.048193   10.826768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785613    1.850416   10.793901    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268185    3.683050   11.610216    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.507067    1.495191   11.554300    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960257    3.325485   12.439271    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163310    1.090770   12.447940    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711785    2.974480   13.276429    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.856550    0.715643   13.270190    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400626    2.587092   14.121309    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.628426    0.349104   14.142061    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033492    2.193998   14.910904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295305   -0.001143   14.912362    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796810    1.844635   15.756671    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599166    4.052192   15.731046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521825    1.473518   16.566948    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.252977    3.636959   16.540253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168059    1.092986   17.391264    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983687    3.272452   17.443981    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888116    0.727106   18.200361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707742    2.950412   18.194168    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587638    0.365191   19.017467    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378532    2.569937   18.976724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884697    4.395730   10.034919    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682823    6.579812   10.036963    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154585    8.424042   10.812538    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381572    6.230752   10.838126    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861637    8.023943   11.542330    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056466    5.867497   11.609504    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588939    7.674337   12.453021    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779061    5.495983   12.452337    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270592    7.311002   13.279694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491017    5.126453   13.280756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967530    6.934469   14.110365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160183    4.766936   14.095647    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673066    6.579111   14.912793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888047    4.421381   14.892998    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353930    6.228917   15.705844    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154369    8.430850   15.726800    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.104234    5.876588   16.520696    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887544    8.038624   16.566965    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807106    5.502645   17.398391    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567444    7.684092   17.385927    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459279    5.120075   18.181256    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247686    7.371613   18.239114    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159337    4.745875   19.051265    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985372    6.973325   18.994955    ( 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 00:57:00  -148.240310  -1.26
iter:   2 00:58:36  -189.539091  -1.09  -1.73
iter:   3 01:00:12  -142.090563  -1.64  -1.41
iter:   4 01:02:03  -138.356753  -2.14  -1.98
iter:   5 01:03:52  -137.902294  -2.90  -2.26
iter:   6 01:05:29  -137.942775  -2.82  -2.35
iter:   7 01:07:04  -137.476794  -3.37  -2.28
iter:   8 01:08:39  -137.381622  -3.16  -2.56
iter:   9 01:10:15  -137.358912c -4.00  -2.76
iter:  10 01:11:51  -137.351226c -4.01  -2.85
iter:  11 01:13:27  -137.345290c -4.39  -2.97
iter:  12 01:15:03  -137.342495c -4.34  -3.09
iter:  13 01:16:43  -137.343455c -4.87  -3.26
iter:  14 01:18:18  -137.350233c -5.03  -3.35
iter:  15 01:19:54  -137.344369c -5.04  -3.13
iter:  16 01:21:31  -137.342505c -5.11  -3.41
iter:  17 01:23:07  -137.342107c -5.45  -3.63
iter:  18 01:24:46  -137.341891c -5.78  -3.69
iter:  19 01:26:26  -137.341916c -6.07  -3.79
iter:  20 01:28:02  -137.341839c -5.94  -3.85
iter:  21 01:29:44  -137.341731c -6.30  -3.68
iter:  22 01:31:23  -137.341488c -6.43  -3.93
iter:  23 01:33:01  -137.341365c -6.81  -4.09c
iter:  24 01:34:44  -137.341312c -6.84  -4.17c
iter:  25 01:36:21  -137.341326c -6.83  -4.25c
iter:  26 01:37:58  -137.341194c -6.80  -4.37c
iter:  27 01:39:38  -137.341441c -7.14  -4.24c
iter:  28 01:41:40  -137.341342c -7.31  -4.34c
iter:  29 01:43:18  -137.341322c -7.40c -4.63c

Converged after 29 iterations.

Dipole moment: (-152.931008, -1.698017, -0.115020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -235.571266
Potential:      +36.257443
External:        +0.000000
XC:             +66.469678
Entropy (-ST):   -2.582398
Local:           -3.205978
--------------------------
Free energy:   -138.632521
Extrapolated:  -137.341322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39597    1.52856
  0   355     -0.38854    1.50124
  0   356     -0.36075    1.39017
  0   357     -0.32553    1.23164

  1   354     -0.33082    1.25652
  1   355     -0.31747    1.19316
  1   356     -0.30607    1.13775
  1   357     -0.29052    1.06081


Fermi level: -0.27835

No gap

Forces in eV/Ang:
  0 Pd    0.12215   -0.14526    0.10838
  1 Pd   -0.00301   -0.08089    0.14579
  2 Pd    0.01492    0.09072   -0.01705
  3 Pd    0.01233   -0.00565   -0.00371
  4 Pd   -0.06549    0.11118   -0.17347
  5 Au   -0.13383    0.00250   -0.26954
  6 Au   -0.08501    0.02399    0.13370
  7 Pd   -0.15891    0.06628    0.04116
  8 Pd    0.09166   -0.15102   -0.00480
  9 Au    0.23816   -0.00863   -0.06095
 10 Pd   -0.06046   -0.00429   -0.15957
 11 Au   -0.04124    0.01410   -0.29864
 12 Pd    0.00591    0.10122    0.03681
 13 Pd    0.06955   -0.03508   -0.00951
 14 Au   -0.01871    0.03511   -0.08048
 15 Pd   -0.01274    0.01662   -0.02842
 16 Pd    0.05675   -0.06164    0.07255
 17 Pd    0.13850    0.12777    0.07695
 18 Pd   -0.00463   -0.01492    0.13233
 19 Au   -0.06682    0.07951    0.31481
 20 Pd    0.01608   -0.08748    0.04541
 21 Pd    0.09586    0.04369    0.03257
 22 Au   -0.00034    0.04177    0.01486
 23 Pd   -0.03406    0.01830   -0.12325
 24 Pd    0.08809    0.04041    0.11246
 25 Pd    0.19391   -0.13014    0.09332
 26 Pd   -0.06522   -0.03812   -0.05883
 27 Pd    0.02924   -0.04345    0.03984
 28 Au   -0.05459    0.13003   -0.29438
 29 Pd   -0.12954    0.05729   -0.18226
 30 Pd   -0.10471    0.05724    0.06916
 31 Pd   -0.01635    0.12251    0.03598
 32 Pd    0.00068   -0.10958    0.00079
 33 Pd    0.04355   -0.04183   -0.03322
 34 Pd    0.05878    0.11039   -0.26622
 35 Pd   -0.05003   -0.01437   -0.03756
 36 Pd    0.02273   -0.05077   -0.04751
 37 Pd    0.01560   -0.10210    0.04065
 38 Pd    0.02675    0.03621    0.07212
 39 Pd   -0.07774   -0.00280    0.06406
 40 Au   -0.13868   -0.17903    0.24102
 41 Pd    0.09586    0.00835    0.05527
 42 Pd    0.09167   -0.04196    0.14795
 43 Pd    0.01986   -0.03767    0.08226
 44 Pd    0.03738    0.04066   -0.03284
 45 Au   -0.07080   -0.06517    0.20839
 46 Au   -0.14795    0.09750   -0.04997
 47 Pd   -0.04578   -0.01950   -0.15656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318485   -0.031957   10.056197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079327    2.174817   10.054157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584210    4.061993   10.826489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785386    1.853753   10.787948    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258185    3.699393   11.584833    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496924    1.501869   11.506135    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947945    3.334122   12.449939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142448    1.096235   12.450266    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726542    2.967133   13.275655    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874436    0.710939   13.261854    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397714    2.591405   14.108976    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632640    0.346890   14.118872    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.024883    2.204174   14.913794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306129   -0.005269   14.910450    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795588    1.851219   15.752337    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600164    4.058672   15.726892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535955    1.468393   16.577545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262214    3.645109   16.545529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165280    1.089959   17.409541    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978482    3.275689   17.493892    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888324    0.716180   18.206793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722084    2.959349   18.197834    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587498    0.369535   19.020027    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373732    2.573015   18.955156    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897355    4.399856   10.054944    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707817    6.561922   10.055316    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142180    8.418938   10.804546    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384430    6.226224   10.846605    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853511    8.030100   11.488817    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037885    5.874796   11.582994    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.582783    7.676112   12.459547    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779475    5.509385   12.455047    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268428    7.295016   13.280249    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496986    5.121021   13.277783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972691    6.940599   14.083865    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.150674    4.766046   14.091216    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677019    6.569840   14.906776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893423    4.415337   14.892418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350499    6.232793   15.707318    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140532    8.431130   15.731943    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095033    5.859745   16.539851    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901680    8.034527   16.575656    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.825559    5.499320   17.419943    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570380    7.677500   17.397509    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.457663    5.122372   18.174884    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.232640    7.373720   18.271988    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.138822    4.752766   19.054011    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982859    6.973551   18.973672    ( 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 01:45:45  -140.493023  -1.88
iter:   2 01:47:20  -152.339979  -1.70  -2.02
iter:   3 01:48:57  -138.999406  -2.11  -1.73
iter:   4 01:50:37  -137.622817  -2.80  -2.22
iter:   5 01:52:26  -137.522641  -3.43  -2.68
iter:   6 01:54:08  -137.519925c -3.64  -2.77
iter:   7 01:55:51  -137.484104c -4.17  -2.84
iter:   8 01:57:29  -137.467913c -4.33  -2.93
iter:   9 01:59:08  -137.464298c -4.38  -3.15
iter:  10 02:00:45  -137.464640c -4.99  -3.29
iter:  11 02:02:25  -137.465169c -5.16  -3.37
iter:  12 02:04:06  -137.462784c -4.99  -3.32
iter:  13 02:05:44  -137.462447c -5.60  -3.62
iter:  14 02:07:21  -137.462538c -5.83  -3.72
iter:  15 02:09:03  -137.462272c -5.86  -3.70
iter:  16 02:10:51  -137.462058c -6.07  -3.92
iter:  17 02:12:33  -137.461836c -6.13  -4.05c
iter:  18 02:14:28  -137.462013c -6.51  -3.93
iter:  19 02:16:08  -137.461884c -6.81  -4.22c
iter:  20 02:17:45  -137.461870c -7.09  -4.30c
iter:  21 02:19:25  -137.461910c -6.95  -4.33c
iter:  22 02:21:22  -137.461891c -7.26  -4.43c
iter:  23 02:23:36  -137.461834c -7.50c -4.54c

Converged after 23 iterations.

Dipole moment: (-152.176652, -0.800104, -0.112061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.456294
Potential:      +38.545819
External:        +0.000000
XC:             +66.963334
Entropy (-ST):   -2.574836
Local:           -3.227275
--------------------------
Free energy:   -138.749252
Extrapolated:  -137.461834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39897    1.51026
  0   355     -0.39501    1.49546
  0   356     -0.36510    1.37454
  0   357     -0.33016    1.21558

  1   354     -0.33821    1.25362
  1   355     -0.32328    1.18254
  1   356     -0.31149    1.12501
  1   357     -0.29425    1.03942


Fermi level: -0.28636

No gap

Forces in eV/Ang:
  0 Pd    0.03449   -0.11934    0.00924
  1 Pd    0.00224   -0.03207    0.08708
  2 Pd    0.01094   -0.00790   -0.01187
  3 Pd   -0.03297    0.01925    0.01413
  4 Pd   -0.02008    0.00329   -0.11827
  5 Au   -0.07146   -0.02059   -0.17526
  6 Au   -0.01178   -0.01448    0.11047
  7 Pd   -0.02462    0.05270    0.11131
  8 Pd   -0.00616   -0.10008   -0.05610
  9 Au    0.03273    0.02779   -0.04435
 10 Pd   -0.05875   -0.06372   -0.10027
 11 Au   -0.01473    0.02579   -0.14208
 12 Pd    0.08633    0.03209    0.07423
 13 Pd   -0.04320    0.01284    0.01699
 14 Au   -0.02714   -0.03090    0.02902
 15 Pd    0.02332   -0.06962   -0.01096
 16 Pd   -0.03974   -0.07051   -0.13335
 17 Pd    0.08265    0.06338   -0.01396
 18 Pd    0.05322   -0.00415    0.07615
 19 Au    0.04916   -0.00637    0.17028
 20 Pd    0.02160   -0.00894   -0.02172
 21 Pd   -0.01461   -0.03251   -0.01788
 22 Au   -0.00520    0.02718    0.03316
 23 Pd   -0.00063    0.02063    0.01759
 24 Pd    0.03444    0.02485    0.06845
 25 Pd    0.13898   -0.04279   -0.01432
 26 Pd    0.01073   -0.00122    0.01373
 27 Pd    0.01425   -0.02008   -0.01595
 28 Au   -0.01859    0.08067   -0.21589
 29 Pd   -0.00903    0.01874   -0.11322
 30 Pd   -0.09273    0.06937    0.05992
 31 Pd   -0.06295    0.04170    0.06766
 32 Pd    0.03892    0.04647   -0.00152
 33 Pd   -0.01954   -0.00739   -0.01416
 34 Pd    0.00032    0.02125   -0.04464
 35 Pd    0.03249    0.03724    0.00534
 36 Pd   -0.02548    0.03377    0.01590
 37 Pd   -0.06116   -0.02135    0.12090
 38 Pd    0.07144    0.02371    0.10714
 39 Pd    0.06809   -0.03959    0.05961
 40 Au   -0.00519   -0.01750   -0.02380
 41 Pd    0.01551    0.01058   -0.13624
 42 Pd   -0.04699   -0.03536    0.04237
 43 Pd    0.00688    0.00301    0.03636
 44 Pd    0.07048    0.05256    0.00905
 45 Au   -0.02092   -0.04934    0.12441
 46 Au   -0.12322    0.10191    0.03695
 47 Pd   -0.04268   -0.03542   -0.05030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334066   -0.060315   10.070783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080164    2.163263   10.081494    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585642    4.068961   10.825420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779316    1.860391   10.784435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249134    3.709370   11.551907    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483969    1.505180   11.447610    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939068    3.339013   12.469449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127596    1.105764   12.467257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734676    2.953589   13.266514    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882742    0.711078   13.250432    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389436    2.586116   14.090964    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.637074    0.347811   14.092096    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.029290    2.213072   14.925885    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305977   -0.005249   14.911753    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791323    1.850853   15.757423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605537    4.053350   15.722802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.540409    1.456168   16.563063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275710    3.655203   16.543923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171019    1.087217   17.431402    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984976    3.273070   17.550620    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890885    0.709273   18.207065    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728242    2.960550   18.196731    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586578    0.375505   19.026786    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370940    2.578145   18.943942    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909889    4.405332   10.078570    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742304    6.545461   10.065666    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.135477    8.415999   10.802308    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387688    6.221271   10.850145    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.845888    8.040745   11.420213    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025914    5.881453   11.550264    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568732    7.685096   12.471070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771163    5.521678   12.465996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272245    7.292982   13.280517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497248    5.117029   13.274667    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974286    6.943238   14.066864    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149287    4.771789   14.089926    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675628    6.568933   14.906146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888372    4.412263   14.908031    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356486    6.238100   15.720929    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142030    8.425465   15.742354    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.093547    5.851219   16.540513    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912286    8.031575   16.559886    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.831062    5.493113   17.438895    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573150    7.673708   17.409624    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464657    5.130293   18.171947    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.218764    7.372175   18.311180    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.108416    4.769407   19.065501    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976562    6.969497   18.954291    ( 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 02:26:14  -139.699587  -1.99
iter:   2 02:27:53  -153.922127  -1.73  -2.08
iter:   3 02:29:30  -138.991302  -2.18  -1.71
iter:   4 02:31:10  -137.669650  -2.80  -2.24
iter:   5 02:32:49  -137.579299  -3.43  -2.73
iter:   6 02:34:38  -137.572538c -4.03  -2.82
iter:   7 02:36:18  -137.543116c -4.32  -2.91
iter:   8 02:38:01  -137.536879c -4.34  -3.06
iter:   9 02:39:39  -137.533405c -4.56  -3.21
iter:  10 02:41:22  -137.535395c -5.08  -3.35
iter:  11 02:43:08  -137.532755c -5.24  -3.38
iter:  12 02:44:52  -137.533723c -5.04  -3.45
iter:  13 02:46:38  -137.532484c -5.54  -3.63
iter:  14 02:48:23  -137.532099c -5.79  -3.55
iter:  15 02:50:05  -137.531933c -5.84  -3.84
iter:  16 02:51:44  -137.531837c -6.13  -4.00
iter:  17 02:53:24  -137.531744c -6.32  -4.08c
iter:  18 02:55:07  -137.531480c -6.49  -4.16c
iter:  19 02:56:48  -137.531611c -6.96  -4.27c
iter:  20 02:58:32  -137.531549c -7.21  -4.33c
iter:  21 03:00:14  -137.531577c -6.92  -4.44c
iter:  22 03:01:58  -137.531634c -7.37  -4.57c
iter:  23 03:03:43  -137.531613c -7.66c -4.73c

Converged after 23 iterations.

Dipole moment: (-151.538960, 0.653598, -0.107876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.644346
Potential:      +41.071071
External:        +0.000000
XC:             +67.541122
Entropy (-ST):   -2.563065
Local:           -3.217928
--------------------------
Free energy:   -138.813146
Extrapolated:  -137.531613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40709    1.50156
  0   355     -0.40175    1.48133
  0   356     -0.37272    1.36232
  0   357     -0.33867    1.20630

  1   354     -0.34958    1.25790
  1   355     -0.33038    1.16629
  1   356     -0.31700    1.10062
  1   357     -0.29976    1.01478


Fermi level: -0.29681

No gap

Forces in eV/Ang:
  0 Pd   -0.03035   -0.02407   -0.02173
  1 Pd   -0.00860    0.00183    0.02715
  2 Pd   -0.01204   -0.07553   -0.00108
  3 Pd   -0.05972    0.03714   -0.00790
  4 Pd    0.03890   -0.08447   -0.00090
  5 Au    0.04795   -0.05533   -0.07262
  6 Au    0.01115    0.01827    0.04739
  7 Pd    0.00420    0.01187    0.05751
  8 Pd   -0.09091   -0.00257   -0.02295
  9 Au   -0.03687    0.00901    0.02848
 10 Pd    0.02991   -0.00883   -0.04426
 11 Au   -0.09089    0.02151   -0.08487
 12 Pd    0.04747   -0.03893    0.10497
 13 Pd   -0.00307    0.01772    0.06062
 14 Au   -0.00838   -0.04407   -0.01060
 15 Pd    0.01793   -0.05088   -0.01055
 16 Pd   -0.02366   -0.00862   -0.08008
 17 Pd    0.02184   -0.05819   -0.02845
 18 Pd    0.03507    0.00687   -0.00368
 19 Au   -0.01313    0.03252    0.07096
 20 Pd    0.02954   -0.02849   -0.00935
 21 Pd    0.00075   -0.05724   -0.02120
 22 Au   -0.01141   -0.00649   -0.04328
 23 Pd    0.00038   -0.00343    0.01788
 24 Pd   -0.01484    0.01132    0.02252
 25 Pd    0.01644    0.03489   -0.05244
 26 Pd    0.04776    0.02837    0.03594
 27 Pd    0.01511    0.00531   -0.01053
 28 Au    0.03502   -0.02207   -0.08570
 29 Pd    0.08883   -0.02101   -0.00130
 30 Pd   -0.01859    0.02429   -0.01004
 31 Pd   -0.05469   -0.00253    0.04623
 32 Pd   -0.00145    0.09477    0.02266
 33 Pd   -0.02960    0.03857    0.03853
 34 Pd   -0.01491    0.02097   -0.01156
 35 Pd   -0.00211    0.02000   -0.03281
 36 Pd   -0.00424    0.01184    0.06583
 37 Pd    0.00269   -0.00566    0.09849
 38 Pd    0.03145    0.01834    0.02792
 39 Pd    0.06570   -0.01705    0.01882
 40 Au    0.04532    0.03488   -0.02758
 41 Pd   -0.01385    0.00765   -0.09416
 42 Pd   -0.06450   -0.00708   -0.03861
 43 Pd   -0.03068    0.04337    0.00335
 44 Pd   -0.01835   -0.00361    0.01522
 45 Au    0.04063    0.04044    0.03697
 46 Au   -0.00449    0.04577    0.04974
 47 Pd   -0.01771   -0.00834   -0.00328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336213   -0.071894   10.074152    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079304    2.159356   10.093918    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584527    4.063157   10.825033    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770661    1.866851   10.781795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250592    3.703450   11.541268    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485779    1.500021   11.419351    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936724    3.343650   12.480873    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121832    1.109980   12.478093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727338    2.949449   13.261758    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882676    0.711457   13.250406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391086    2.584699   14.079948    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.627300    0.350305   14.072551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.034647    2.211607   14.941777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307336   -0.003711   14.919246    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789253    1.846369   15.756380    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608975    4.047042   15.720016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.540636    1.451890   16.552014    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282552    3.651236   16.540929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176045    1.087047   17.438165    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983748    3.277143   17.578609    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895096    0.702599   18.207004    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731873    2.955113   18.194475    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584955    0.376562   19.023121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369661    2.579215   18.940469    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912538    4.408477   10.089227    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.755117    6.543696   10.064138    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.138101    8.418131   10.805045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390668    6.220234   10.850906    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847447    8.041059   11.387497    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031626    5.881317   11.539429    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562691    7.690150   12.473116    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762808    5.525933   12.474318    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272448    7.301781   13.283483    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494587    5.120175   13.278379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973580    6.947362   14.057801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.147200    4.775248   14.084864    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675477    6.568715   14.913243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888610    4.409976   14.923229    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361000    6.242046   15.727282    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148242    8.422290   15.747554    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097405    5.851162   16.540333    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914926    8.031286   16.546523    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.827110    5.490486   17.441278    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570343    7.677299   17.414280    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463457    5.131750   18.172232    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.218677    7.377263   18.328753    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.098615    4.779456   19.074375    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972727    6.967711   18.946649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:06:08  -137.752918  -2.60
iter:   2 03:07:51  -137.961430  -2.99  -2.60
iter:   3 03:09:40  -137.964472c -3.28  -2.49
iter:   4 03:11:23  -137.559772  -3.85  -2.45
iter:   5 03:13:10  -137.557496  -4.69  -3.20
iter:   6 03:14:50  -137.555532c -4.75  -3.28
iter:   7 03:16:34  -137.554447c -4.98  -3.42
iter:   8 03:18:23  -137.554056c -5.39  -3.57
iter:   9 03:20:12  -137.553847c -5.57  -3.67
iter:  10 03:21:51  -137.559560c -5.52  -3.75
iter:  11 03:23:34  -137.554035c -5.61  -3.41
iter:  12 03:25:11  -137.554093c -6.26  -3.98
iter:  13 03:26:56  -137.553990c -6.39  -4.06c
iter:  14 03:28:40  -137.553803c -6.33  -4.20c
iter:  15 03:30:21  -137.553789c -6.88  -4.38c
iter:  16 03:31:59  -137.553736c -7.05  -4.47c
iter:  17 03:33:48  -137.553773c -7.26  -4.53c
iter:  18 03:35:34  -137.553649c -7.43c -4.61c

Converged after 18 iterations.

Dipole moment: (-151.295197, 1.098877, -0.105928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.065275
Potential:      +42.200216
External:        +0.000000
XC:             +67.798092
Entropy (-ST):   -2.558998
Local:           -3.207183
--------------------------
Free energy:   -138.833148
Extrapolated:  -137.553649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41196    1.50007
  0   355     -0.40579    1.47657
  0   356     -0.37821    1.36328
  0   357     -0.34425    1.20775

  1   354     -0.35412    1.25445
  1   355     -0.33454    1.16086
  1   356     -0.32063    1.09246
  1   357     -0.30489    1.01403


Fermi level: -0.30208

No gap

Forces in eV/Ang:
  0 Pd   -0.00009    0.00932   -0.04040
  1 Pd   -0.01768    0.00868   -0.00510
  2 Pd   -0.00335   -0.03262    0.02024
  3 Pd   -0.01816    0.00287    0.00057
  4 Pd    0.01717   -0.03648    0.02974
  5 Au    0.01619   -0.03057   -0.02224
  6 Au    0.00345   -0.00777    0.04075
  7 Pd    0.03573   -0.01820    0.01823
  8 Pd   -0.04137    0.03711   -0.01492
  9 Au   -0.06471    0.01748    0.00264
 10 Pd    0.00511    0.00451   -0.00871
 11 Au   -0.00909    0.01113   -0.03453
 12 Pd    0.02565   -0.02580    0.05274
 13 Pd   -0.03884    0.01071    0.03280
 14 Au   -0.00078   -0.00805    0.02572
 15 Pd    0.02242   -0.02586    0.00056
 16 Pd   -0.01302    0.01077   -0.05191
 17 Pd   -0.01558   -0.02792   -0.00104
 18 Pd    0.01022    0.00649   -0.00096
 19 Au    0.00336   -0.00091    0.03438
 20 Pd    0.01904    0.02009   -0.00975
 21 Pd   -0.01543   -0.03253   -0.03143
 22 Au   -0.00304   -0.02329   -0.05341
 23 Pd    0.01146   -0.00960    0.00232
 24 Pd   -0.01852    0.01188   -0.01400
 25 Pd   -0.01470    0.00378   -0.04303
 26 Pd    0.02445    0.01524    0.02948
 27 Pd    0.02793   -0.01960    0.02809
 28 Au    0.02883   -0.01456   -0.03789
 29 Pd    0.03775   -0.00770    0.03082
 30 Pd    0.01438   -0.01875   -0.00378
 31 Pd    0.01646   -0.00574    0.01553
 32 Pd   -0.02321    0.04545    0.00437
 33 Pd   -0.02485    0.03006    0.00629
 34 Pd   -0.01971   -0.01550    0.01856
 35 Pd   -0.00422    0.02094   -0.00426
 36 Pd    0.00606    0.02534    0.03576
 37 Pd    0.00370    0.00467    0.04999
 38 Pd    0.01259   -0.00636    0.02498
 39 Pd    0.03385   -0.01750    0.01332
 40 Au    0.00482    0.02158   -0.03639
 41 Pd   -0.00999    0.00821   -0.04431
 42 Pd   -0.01836   -0.00054   -0.02876
 43 Pd   -0.00576    0.01793    0.00730
 44 Pd   -0.03164   -0.00749   -0.00741
 45 Au    0.00105    0.03644   -0.00814
 46 Au    0.00618    0.01441    0.02866
 47 Pd    0.02074    0.00047    0.02320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338143   -0.075297   10.070429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076536    2.158669   10.098079    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583951    4.058013   10.827624    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765955    1.868870   10.781193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252653    3.697971   11.540709    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.486958    1.494360   11.405757    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935680    3.343943   12.491231    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123721    1.109259   12.484092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720575    2.951895   13.258258    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876025    0.714008   13.250018    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391457    2.584815   14.074019    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623103    0.352719   14.059217    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039883    2.208711   14.953851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302785   -0.002146   14.925741    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788364    1.844414   15.759006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612962    4.041805   15.719065    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539377    1.451544   16.542325    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283695    3.647754   16.540821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178824    1.087757   17.441325    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983315    3.278860   17.594340    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899088    0.702835   18.206041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731587    2.949513   18.189729    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584100    0.374007   19.014804    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370609    2.578356   18.938619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911586    4.411452   10.091276    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.758629    6.542287   10.058602    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141559    8.420426   10.809335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395752    6.216660   10.855519    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851324    8.040614   11.370186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037023    5.880845   11.538893    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561916    7.689490   12.473963    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762763    5.527590   12.479154    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269268    7.309391   13.284856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490798    5.124789   13.279819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971217    6.947397   14.055225    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145595    4.779036   14.082595    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676499    6.571801   14.919651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889242    4.408937   14.934870    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364358    6.242566   15.733439    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153933    8.418879   15.751577    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097569    5.852272   16.537612    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915236    8.032486   16.537147    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.824404    5.489226   17.439465    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569049    7.680354   17.417463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459176    5.131593   18.170901    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.217974    7.382960   18.334533    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.095168    4.785296   19.080259    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974152    6.967050   18.946244    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:38:02  -137.643691  -2.98
iter:   2 03:39:43  -138.596884  -3.16  -2.81
iter:   3 03:41:25  -137.585197  -3.49  -2.25
iter:   4 03:43:04  -137.564079  -4.41  -3.12
iter:   5 03:44:41  -137.563106c -5.10  -3.42
iter:   6 03:46:22  -137.562298c -5.18  -3.47
iter:   7 03:47:59  -137.561905c -5.28  -3.61
iter:   8 03:49:34  -137.562214c -5.66  -3.77
iter:   9 03:51:07  -137.562131c -5.99  -3.87
iter:  10 03:52:44  -137.562146c -5.98  -3.69
iter:  11 03:54:23  -137.562115c -6.09  -4.03c
iter:  12 03:56:03  -137.562135c -6.52  -4.19c
iter:  13 03:57:45  -137.562016c -6.75  -4.30c
iter:  14 03:59:20  -137.561910c -6.81  -4.44c
iter:  15 04:00:55  -137.562095c -7.29  -4.53c
iter:  16 04:02:48  -137.561890c -7.34  -4.38c
iter:  17 04:04:31  -137.561912c -7.55c -4.57c

Converged after 17 iterations.

Dipole moment: (-150.891544, 1.275787, -0.104198) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.809142
Potential:      +42.816930
External:        +0.000000
XC:             +67.920891
Entropy (-ST):   -2.557246
Local:           -3.211968
--------------------------
Free energy:   -138.840534
Extrapolated:  -137.561912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41259    1.49636
  0   355     -0.40797    1.47877
  0   356     -0.38098    1.36827
  0   357     -0.34697    1.21309

  1   354     -0.35578    1.25469
  1   355     -0.33611    1.16067
  1   356     -0.32176    1.09009
  1   357     -0.30699    1.01648


Fermi level: -0.30369

No gap

Forces in eV/Ang:
  0 Pd    0.01877   -0.00136   -0.01623
  1 Pd   -0.00816    0.01274   -0.00456
  2 Pd    0.00187    0.00220    0.00995
  3 Pd   -0.00226   -0.00168    0.00145
  4 Pd   -0.00194   -0.01302    0.03610
  5 Au    0.01264   -0.00773    0.00446
  6 Au    0.00210    0.00916   -0.00525
  7 Pd   -0.00507   -0.01867   -0.01053
  8 Pd   -0.00059    0.01997    0.00986
  9 Au   -0.00867   -0.00179    0.01638
 10 Pd    0.00584    0.01284   -0.00527
 11 Au   -0.00576    0.00682   -0.01876
 12 Pd   -0.01726   -0.00433    0.01414
 13 Pd   -0.00607    0.00001    0.00141
 14 Au    0.00743    0.00347   -0.01197
 15 Pd    0.00618    0.00970   -0.01669
 16 Pd    0.00163    0.00999   -0.01632
 17 Pd   -0.00831   -0.00023    0.00312
 18 Pd   -0.00529    0.00299   -0.00095
 19 Au   -0.00915    0.00495    0.01312
 20 Pd   -0.00324    0.00915    0.00495
 21 Pd    0.00293   -0.00147   -0.01129
 22 Au    0.01117   -0.01457   -0.03690
 23 Pd    0.00309   -0.00675   -0.00864
 24 Pd   -0.01467   -0.00275    0.00258
 25 Pd    0.00474   -0.01721   -0.01534
 26 Pd    0.00143   -0.00549    0.00249
 27 Pd    0.00333   -0.00551    0.01432
 28 Au    0.00885   -0.01283   -0.00172
 29 Pd    0.01429    0.00224    0.03688
 30 Pd    0.02144   -0.01252   -0.02630
 31 Pd    0.01358   -0.00156   -0.00732
 32 Pd   -0.01762   -0.00089    0.01912
 33 Pd   -0.00035    0.00361    0.01180
 34 Pd   -0.00363   -0.00529    0.00189
 35 Pd   -0.01463    0.00267    0.01177
 36 Pd    0.00620    0.00888    0.00096
 37 Pd    0.00807    0.01177    0.00196
 38 Pd   -0.00858   -0.00386   -0.00371
 39 Pd   -0.01303   -0.00187   -0.00867
 40 Au   -0.00816    0.00011    0.00730
 41 Pd   -0.00585   -0.00502   -0.01334
 42 Pd   -0.00070    0.00545   -0.01573
 43 Pd    0.00789   -0.00163    0.00443
 44 Pd   -0.00511   -0.00669   -0.00109
 45 Au    0.00100    0.00664   -0.01011
 46 Au   -0.00586    0.01093    0.00249
 47 Pd    0.01137    0.00008    0.00209

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.338    34.338   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    175.360   175.360   1.2% |
Hamiltonian:                                25.132     0.115   0.0% |
 Atomic:                                     5.057     3.467   0.0% |
  XC Correction:                             1.590     1.590   0.0% |
 Calculate atomic Hamiltonians:             13.874    13.874   0.1% |
 Communicate:                                0.075     0.075   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.933     5.933   0.0% |
LCAO initialization:                       148.795     0.431   0.0% |
 LCAO eigensolver:                           8.323     0.002   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.536     0.536   0.0% |
  Potential matrix:                          7.575     7.575   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                             137.992   137.992   0.9% |
 Set positions (LCAO WFS):                   2.049     0.470   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.094     1.094   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.941     0.941   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               14409.195   894.861   6.0% |-|
 Davidson:                               11904.085  2470.590  16.6% |------|
  Apply H:                                1056.122  1039.328   7.0% |--|
   HMM T:                                   16.794    16.794   0.1% |
  Subspace diag:                          1978.330     0.041   0.0% |
   calc_h_matrix:                         1393.223   339.381   2.3% ||
    Apply H:                              1053.842  1036.389   7.0% |--|
     HMM T:                                 17.452    17.452   0.1% |
   diagonalize:                             43.150    43.150   0.3% |
   rotate_psi:                             541.916   541.916   3.6% ||
  calc. matrices:                         4335.761  2253.338  15.2% |-----|
   Apply H:                               2082.424  2049.087  13.8% |-----|
    HMM T:                                  33.337    33.337   0.2% |
  diagonalize:                             935.644   935.644   6.3% |--|
  rotate_psi:                             1127.637  1127.637   7.6% |--|
 Density:                                  980.452     0.009   0.0% |
  Atomic density matrices:                   3.389     3.389   0.0% |
  Mix:                                     364.291   364.291   2.5% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          612.600   612.593   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              584.131     2.788   0.0% |
  Atomic:                                  108.619    73.920   0.5% |
   XC Correction:                           34.699    34.699   0.2% |
  Calculate atomic Hamiltonians:           329.202   329.202   2.2% ||
  Communicate:                               2.034     2.034   0.0% |
  Poisson:                                   1.707     1.707   0.0% |
  XC 3D grid:                              139.782   139.782   0.9% |
 Orthonormalize:                            45.666     0.003   0.0% |
  calc_s_matrix:                             7.258     7.258   0.0% |
  inverse-cholesky:                          1.075     1.075   0.0% |
  projections:                              25.348    25.348   0.2% |
  rotate_psi_s:                             11.982    11.982   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      65.733    65.733   0.4% |
-------------------------------------------------------------------
Total:                                             14859.537 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 04:05:00 2023
