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

User:   lacmarco@node438.cluster
Date:   Wed Mar 22 23:42:20 2023
Arch:   x86_64
Pid:    22836
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: 222.82 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Au      Pd     Pd             
              Au      Au     Pd                   
        Pd             Au             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 Au     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 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:46:40  -177.850305
iter:   2 23:48:20  -165.391642  -1.29  -1.20
iter:   3 23:50:00  -160.245359  -1.54  -1.27
iter:   4 23:51:38  -197.850880  -0.76  -1.31
iter:   5 23:53:16  -150.874548  -0.90  -1.28
iter:   6 23:54:55  -142.737146  -1.75  -1.73
iter:   7 23:56:33  -140.880570  -2.25  -1.78
iter:   8 23:58:12  -138.860961  -1.88  -1.85
iter:   9 23:59:50  -137.765803  -2.59  -1.93
iter:  10 00:01:30  -137.610946  -2.74  -2.05
iter:  11 00:03:10  -137.610967c -3.01  -2.15
iter:  12 00:04:49  -137.589807c -3.21  -2.22
iter:  13 00:06:29  -137.379129c -3.20  -2.25
iter:  14 00:08:09  -137.351477c -3.36  -2.37
iter:  15 00:09:49  -137.143375c -3.07  -2.47
iter:  16 00:11:29  -137.127322c -3.73  -2.77
iter:  17 00:13:09  -137.128863c -4.36  -2.88
iter:  18 00:14:49  -137.127526c -4.35  -2.95
iter:  19 00:16:30  -137.125719c -4.41  -2.95
iter:  20 00:18:10  -137.114153c -4.43  -3.06
iter:  21 00:19:51  -137.113486c -5.32  -3.36
iter:  22 00:21:31  -137.112962c -5.59  -3.42
iter:  23 00:23:12  -137.112779c -5.35  -3.49
iter:  24 00:24:52  -137.112871c -5.66  -3.63
iter:  25 00:26:33  -137.112892c -6.39  -3.70
iter:  26 00:28:13  -137.112903c -6.27  -3.67
iter:  27 00:29:54  -137.112380c -6.00  -3.69
iter:  28 00:31:35  -137.112166c -6.21  -3.83
iter:  29 00:33:15  -137.112148c -6.62  -3.93
iter:  30 00:34:56  -137.112155c -6.60  -4.00c
iter:  31 00:36:36  -137.112229c -6.63  -4.13c
iter:  32 00:38:17  -137.112248c -7.35  -4.22c
iter:  33 00:40:00  -137.112282c -7.34  -4.22c
iter:  34 00:41:43  -137.112312c -7.03  -4.28c
iter:  35 00:43:26  -137.112335c -7.09  -4.37c
iter:  36 00:45:14  -137.112320c -7.81c -4.46c

Converged after 36 iterations.

Dipole moment: (-157.204289, 0.228844, -0.100578) |e|*Ang

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

Kinetic:       -225.661262
Potential:      +27.168399
External:        +0.000000
XC:             +65.866069
Entropy (-ST):   -2.527152
Local:           -3.221949
--------------------------
Free energy:   -138.375896
Extrapolated:  -137.112320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39636    1.53899
  0   355     -0.37710    1.46718
  0   356     -0.34730    1.34296
  0   357     -0.33136    1.27081

  1   354     -0.32469    1.23965
  1   355     -0.31952    1.21512
  1   356     -0.30612    1.15042
  1   357     -0.27726    1.00727


Fermi level: -0.27581

No gap

Forces in eV/Ang:
  0 Pd   -0.09546    0.02552    0.38598
  1 Pd    0.13200   -0.00039    0.35129
  2 Pd   -0.30898   -0.09685   -0.09561
  3 Pd    0.04179    0.13078    0.12042
  4 Au    0.28024   -0.19628   -0.93635
  5 Pd   -0.16733   -0.10710   -0.54079
  6 Pd    0.12993    0.06187    0.01414
  7 Pd    0.03482    0.00673   -0.18167
  8 Pd   -0.36658    0.00387   -0.06389
  9 Pd   -0.02518    0.06858    0.12875
 10 Au   -0.00580   -0.01612    0.06311
 11 Au   -0.38665   -0.15790   -0.03202
 12 Pd    0.43219    0.02106   -0.13585
 13 Au    0.31634   -0.24702    0.10064
 14 Pd   -0.24151    0.03705   -0.06814
 15 Pd   -0.34191    0.19049   -0.00505
 16 Pd   -0.10471   -0.32636    0.23158
 17 Au    0.18746    0.06638   -0.13086
 18 Pd    0.26326   -0.27666    0.36126
 19 Pd    0.22398   -0.08571    0.16046
 20 Pd   -0.05252   -0.14916   -0.15572
 21 Au   -0.35027    0.09651    0.29407
 22 Pd   -0.08263   -0.14868   -0.38494
 23 Au    0.01511   -0.22092    0.32795
 24 Pd    0.11825   -0.05335    0.50232
 25 Pd   -0.08796   -0.05036    0.40896
 26 Au    0.20879    0.06931   -0.36808
 27 Au   -0.02114    0.07731   -0.64616
 28 Pd    0.03979   -0.06783   -0.32680
 29 Pd    0.31385   -0.00458   -0.17642
 30 Pd   -0.19584    0.14329   -0.26238
 31 Pd   -0.26559    0.03004   -0.10708
 32 Pd    0.28483    0.04633    0.29084
 33 Au   -0.30631    0.18415    0.28940
 34 Pd   -0.09148   -0.15175    0.09878
 35 Pd    0.42972    0.23736    0.15609
 36 Pd   -0.18686   -0.20750    0.08254
 37 Pd   -0.02277    0.00845   -0.13228
 38 Pd   -0.02447    0.14394    0.12426
 39 Pd    0.11400    0.00385    0.03307
 40 Pd    0.27070    0.20205   -0.08847
 41 Pd   -0.03460   -0.11517    0.21937
 42 Pd   -0.00189    0.13951    0.14697
 43 Pd   -0.00671   -0.14383    0.34653
 44 Pd   -0.22797    0.34840   -0.04302
 45 Pd   -0.00320    0.14998   -0.15061
 46 Au    0.17616    0.22064    0.27768
 47 Pd   -0.00697    0.11023   -0.44396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271340    0.002552   10.038598    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089272    2.198606   10.035129    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557209    4.021164   10.809826    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797099    1.845283   10.831428    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308910    3.644781   11.545138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468967    1.455053   11.584694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986658    3.304154   12.459573    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181961    1.099995   12.439993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.653856    2.931914   13.271157    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892809    0.739740   13.290421    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382713    2.563474   14.103244    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.549442    0.350651   14.093731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.119291    2.200752   14.902735    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.312520   -0.024702   14.926384    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768769    1.835909   15.728893    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553915    4.049898   15.735202    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475229    1.433127   16.578251    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299632    3.671047   16.542007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204805    1.071656   17.410606    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996064    3.289397   17.390526    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890076    0.717966   18.178294    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655487    2.941178   18.223273    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579844    0.351573   18.974759    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384804    2.542994   19.046048    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883083    4.391955   10.050232    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657648    6.590899   10.040896    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199358    8.435070   10.782579    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.381179    6.237226   10.754770    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875237    8.054915   11.606093    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.107457    5.862595   11.621131    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544453    7.709587   12.431922    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742292    5.499616   12.447452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309369    7.333450   13.306631    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455069    5.148587   13.306487    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964517    6.947201   14.106811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.221451    4.787467   14.112542    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647758    6.575185   14.924574    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868981    4.398135   14.903092    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380846    6.243888   15.748133    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189879    8.428524   15.739014    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103142    5.883258   16.546246    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867798    8.050181   16.577030    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768663    5.510564   17.389177    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563367    7.680875   17.409132    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462903    5.165011   18.189564    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280566    7.343815   18.178805    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.196095    4.785794   19.041021    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972968    6.973399   18.968857    ( 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 00:47:46  -145.362605  -1.24
iter:   2 00:49:32  -146.219441  -1.63  -1.82
iter:   3 00:51:18  -145.474562  -1.81  -1.81
iter:   4 00:53:03  -138.411218  -2.44  -1.82
iter:   5 00:54:49  -137.826096  -2.76  -2.28
iter:   6 00:56:35  -137.679109  -3.21  -2.42
iter:   7 00:58:22  -137.654912c -3.46  -2.51
iter:   8 01:00:08  -137.544019c -3.31  -2.55
iter:   9 01:01:55  -137.528849c -3.89  -2.80
iter:  10 01:03:40  -137.523747c -4.46  -2.92
iter:  11 01:05:26  -137.518293c -4.30  -3.00
iter:  12 01:07:11  -137.517573c -4.48  -3.12
iter:  13 01:08:56  -137.518369c -5.04  -3.28
iter:  14 01:10:41  -137.516994c -5.05  -3.32
iter:  15 01:12:27  -137.516457c -5.16  -3.50
iter:  16 01:14:16  -137.516406c -5.30  -3.63
iter:  17 01:16:06  -137.515892c -5.75  -3.64
iter:  18 01:17:56  -137.515687c -6.09  -3.77
iter:  19 01:19:44  -137.515473c -6.07  -3.84
iter:  20 01:21:33  -137.515349c -6.24  -3.95
iter:  21 01:23:21  -137.515333c -6.59  -4.03c
iter:  22 01:25:09  -137.515346c -6.70  -4.06c
iter:  23 01:26:57  -137.515375c -6.91  -4.13c
iter:  24 01:28:45  -137.515437c -6.78  -4.15c
iter:  25 01:30:32  -137.515460c -7.01  -4.29c
iter:  26 01:32:16  -137.515469c -7.12  -4.38c
iter:  27 01:34:02  -137.515453c -7.01  -4.41c
iter:  28 01:35:49  -137.515433c -7.43c -4.50c

Converged after 28 iterations.

Dipole moment: (-150.277399, 0.733005, -0.091294) |e|*Ang

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

Kinetic:       -238.163369
Potential:      +37.982681
External:        +0.000000
XC:             +67.196473
Entropy (-ST):   -2.523441
Local:           -3.269497
--------------------------
Free energy:   -138.777153
Extrapolated:  -137.515433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40465    1.52981
  0   355     -0.38464    1.45407
  0   356     -0.35235    1.31708
  0   357     -0.33624    1.24287

  1   354     -0.33533    1.23860
  1   355     -0.32679    1.19794
  1   356     -0.31715    1.15122
  1   357     -0.28587    0.99596


Fermi level: -0.28668

No gap

Forces in eV/Ang:
  0 Pd   -0.03079    0.05399    0.12766
  1 Pd    0.20589   -0.06174    0.04599
  2 Pd    0.03852   -0.00281    0.05022
  3 Pd    0.02825   -0.03543    0.02485
  4 Au   -0.18124    0.17870   -0.29503
  5 Pd   -0.11472    0.06125   -0.18790
  6 Pd   -0.08715    0.02142    0.06720
  7 Pd   -0.03203   -0.01818    0.06648
  8 Pd    0.02553   -0.01374    0.00236
  9 Pd   -0.06564   -0.09081   -0.10428
 10 Au   -0.01726   -0.01958   -0.16542
 11 Au    0.05112   -0.03119   -0.00547
 12 Pd    0.00017    0.00610   -0.02655
 13 Au   -0.09879    0.05676    0.00438
 14 Pd    0.04993    0.03300    0.06991
 15 Pd   -0.08529   -0.10022    0.13468
 16 Pd    0.02613   -0.03375    0.01069
 17 Au    0.04422   -0.06019    0.15602
 18 Pd    0.03450    0.00547    0.17000
 19 Pd   -0.02412    0.03293    0.11689
 20 Pd   -0.00628   -0.03240   -0.04091
 21 Au   -0.01009    0.05412    0.19210
 22 Pd   -0.07285   -0.06410   -0.12012
 23 Au    0.00353    0.02311    0.01508
 24 Pd    0.03003   -0.04441    0.17486
 25 Pd   -0.08431   -0.05030    0.14791
 26 Au    0.13346   -0.07514   -0.16410
 27 Au    0.10591   -0.10282   -0.13545
 28 Pd   -0.08329    0.03770   -0.19136
 29 Pd   -0.07250    0.07553   -0.15486
 30 Pd   -0.01124    0.04681    0.09867
 31 Pd   -0.04591    0.08664    0.09877
 32 Pd    0.08687   -0.06415   -0.17075
 33 Au    0.16753   -0.00438   -0.21787
 34 Pd    0.04063    0.02803   -0.02877
 35 Pd   -0.04549   -0.03236   -0.15932
 36 Pd   -0.14531    0.10658    0.04772
 37 Pd    0.00990    0.01861    0.02854
 38 Pd    0.02259   -0.05355    0.10391
 39 Pd    0.11948    0.01751    0.02038
 40 Pd    0.07185   -0.03681    0.03858
 41 Pd    0.05840   -0.00865   -0.08625
 42 Pd   -0.01235    0.01818    0.15175
 43 Pd   -0.00611   -0.03401    0.19303
 44 Pd    0.00257   -0.01014    0.02369
 45 Pd    0.00113   -0.01449   -0.02527
 46 Au   -0.00808    0.08246    0.02183
 47 Pd   -0.01846    0.04989   -0.15000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.266081    0.009136   10.060221    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115024    2.191612   10.046865    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555822    4.019045   10.813731    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801073    1.843704   10.836479    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.293611    3.661353   11.494343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452874    1.459992   11.553377    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979213    3.307728   12.467441    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178984    1.098063   12.444139    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.649929    2.930431   13.270237    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884913    0.730740   13.281015    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380652    2.560959   14.085699    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.548038    0.344185   14.092517    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.127345    2.201834   14.897204    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.307223   -0.022871   14.928751    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769929    1.840332   15.735537    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.537907    4.042100   15.750347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476239    1.423240   16.583766    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308121    3.665470   16.557228    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213604    1.067131   17.436560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997499    3.291530   17.406736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888389    0.711526   18.170770    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647833    2.949096   18.250478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570064    0.341555   18.954008    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385484    2.541502   19.053852    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888679    4.385938   10.079359    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646473    6.584271   10.065238    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218342    8.427857   10.757166    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392770    6.227029   10.727428    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866552    8.057920   11.578363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.105089    5.871057   11.600327    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539541    7.717548   12.438209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732159    5.509979   12.456638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.324496    7.327052   13.292717    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468331    5.151514   13.287214    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967414    6.947551   14.105392    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.224293    4.788218   14.097416    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.627840    6.583387   14.931508    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869677    4.400398   14.903862    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382947    6.240505   15.762201    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.205519    8.430577   15.741934    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116305    5.882850   16.548967    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873764    8.047060   16.571349    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767229    5.515215   17.409081    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562550    7.674352   17.437418    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458956    5.170342   18.191445    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280634    7.344964   18.173145    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.198457    4.799228   19.048654    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970751    6.981094   18.943629    ( 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 01:38:22  -139.535748  -1.92
iter:   2 01:40:10  -139.855605  -2.14  -2.11
iter:   3 01:41:58  -140.165993  -2.45  -2.14
iter:   4 01:43:48  -137.739191  -3.03  -2.05
iter:   5 01:45:38  -137.647902  -3.71  -2.68
iter:   6 01:47:27  -137.631068c -3.97  -2.90
iter:   7 01:49:15  -137.625334c -4.14  -3.00
iter:   8 01:51:03  -137.622078c -4.51  -3.14
iter:   9 01:52:52  -137.620407c -4.90  -3.21
iter:  10 01:54:41  -137.620286c -4.97  -3.32
iter:  11 01:56:32  -137.623210c -5.09  -3.44
iter:  12 01:58:21  -137.619192c -5.40  -3.33
iter:  13 02:00:10  -137.619138c -5.77  -3.67
iter:  14 02:01:58  -137.618957c -5.88  -3.77
iter:  15 02:03:46  -137.618808c -5.68  -3.90
iter:  16 02:05:34  -137.618662c -6.30  -4.01c
iter:  17 02:07:22  -137.618724c -6.47  -4.09c
iter:  18 02:09:08  -137.618607c -6.80  -4.04c
iter:  19 02:10:53  -137.618533c -6.72  -4.09c
iter:  20 02:12:40  -137.618520c -6.90  -4.26c
iter:  21 02:14:30  -137.618525c -7.23  -4.34c
iter:  22 02:16:19  -137.618547c -7.08  -4.42c
iter:  23 02:18:08  -137.618576c -7.29  -4.52c
iter:  24 02:19:57  -137.618574c -7.62c -4.62c

Converged after 24 iterations.

Dipole moment: (-151.871669, 0.157511, -0.086976) |e|*Ang

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

Kinetic:       -241.562766
Potential:      +40.727226
External:        +0.000000
XC:             +67.707483
Entropy (-ST):   -2.510538
Local:           -3.235248
--------------------------
Free energy:   -138.873843
Extrapolated:  -137.618574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41095    1.53024
  0   355     -0.38557    1.43300
  0   356     -0.35723    1.31119
  0   357     -0.34011    1.23195

  1   354     -0.34224    1.24204
  1   355     -0.33261    1.19618
  1   356     -0.32160    1.14272
  1   357     -0.28836    0.97751


Fermi level: -0.29286

No gap

Forces in eV/Ang:
  0 Pd    0.03914   -0.00483    0.07340
  1 Pd    0.12027   -0.05477    0.04749
  2 Pd    0.00223    0.03302    0.01683
  3 Pd   -0.00050   -0.03168    0.00417
  4 Au   -0.01992   -0.03272   -0.16354
  5 Pd   -0.03123    0.03484   -0.05625
  6 Pd   -0.11066    0.00621    0.04881
  7 Pd   -0.01807    0.02523   -0.00422
  8 Pd    0.02897    0.00654    0.04761
  9 Pd   -0.00788   -0.03843   -0.06207
 10 Au   -0.01110    0.05918   -0.06649
 11 Au   -0.00248    0.08089   -0.08139
 12 Pd   -0.06695   -0.00439    0.04862
 13 Au    0.03486   -0.01720    0.07628
 14 Pd    0.06482    0.01688    0.04357
 15 Pd    0.05607   -0.03110    0.00726
 16 Pd    0.04985    0.06488   -0.02207
 17 Au   -0.01134   -0.06651   -0.01537
 18 Pd   -0.02209    0.02061    0.04689
 19 Pd   -0.01431    0.01615    0.06588
 20 Pd    0.02446    0.04540   -0.00397
 21 Au    0.04000   -0.00123    0.13624
 22 Pd   -0.04861    0.01206   -0.00579
 23 Au   -0.02764    0.03184   -0.00671
 24 Pd    0.01003   -0.03776    0.07506
 25 Pd    0.00105   -0.03612    0.07824
 26 Au   -0.03185   -0.05069   -0.13614
 27 Au    0.00184    0.08097   -0.11963
 28 Pd   -0.01089    0.04780   -0.06507
 29 Pd   -0.05187    0.01878   -0.09740
 30 Pd    0.03431   -0.01055    0.07396
 31 Pd    0.02482    0.03972    0.14503
 32 Pd   -0.03389   -0.00258   -0.08821
 33 Au    0.02888    0.03060    0.01463
 34 Pd   -0.02075    0.02453   -0.06502
 35 Pd   -0.08396   -0.05967   -0.05086
 36 Pd    0.08520   -0.03127    0.03439
 37 Pd   -0.00667   -0.00451    0.05892
 38 Pd   -0.01714   -0.04675   -0.06175
 39 Pd   -0.02258   -0.00710   -0.06116
 40 Pd   -0.02646   -0.08750   -0.05316
 41 Pd    0.04620    0.02724   -0.12569
 42 Pd    0.02023   -0.03304    0.09848
 43 Pd    0.02695    0.00648    0.06978
 44 Pd    0.03271   -0.07821    0.05767
 45 Pd   -0.00657   -0.03377    0.00516
 46 Au   -0.03822    0.04453    0.01707
 47 Pd   -0.02526    0.02634   -0.00421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268671    0.011385   10.082392    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143583    2.181020   10.061034    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553245    4.022071   10.816998    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802966    1.839585   10.840064    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286560    3.662180   11.443284    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440553    1.466129   11.528423    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961571    3.310548   12.477661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175473    1.100850   12.443909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.649614    2.930761   13.276054    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880339    0.722123   13.269364    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378195    2.568095   14.069556    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.544210    0.351663   14.080357    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.124539    2.201826   14.900708    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.312283   -0.026374   14.941188    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777694    1.844815   15.743899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.536559    4.035924   15.757621    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482866    1.425789   16.584697    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311462    3.654320   16.560416    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216132    1.066069   17.456627    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997766    3.294039   17.423914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890725    0.714101   18.165920    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647639    2.952936   18.283095    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558563    0.337971   18.941691    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382003    2.543693   19.058610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893298    4.377741   10.105753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.641318    6.576073   10.089389    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223327    8.418269   10.724753    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397685    6.234728   10.694448    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861714    8.065365   11.555266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099180    5.877173   11.576698    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540844    7.720449   12.449230    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729440    5.520081   12.479996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.328161    7.324379   13.276742    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.475598    5.158402   13.283427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965022    6.950000   14.096422    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.216916    4.781938   14.085166    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.630115    6.580855   14.939832    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868860    4.400770   14.911456    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381232    6.233619   15.760315    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209703    8.430463   15.734816    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120091    5.871920   16.541978    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882463    8.048721   16.553001    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769458    5.513558   17.432267    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565941    7.671472   17.461555    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460197    5.164196   18.199993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279717    7.341828   18.170389    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.195396    4.812707   19.056300    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966233    6.988812   18.929230    ( 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 02:22:32  -138.765949  -2.14
iter:   2 02:24:20  -144.876152  -2.08  -2.22
iter:   3 02:26:08  -138.301751  -2.46  -1.88
iter:   4 02:27:56  -137.745908  -3.21  -2.40
iter:   5 02:29:44  -137.699546  -3.72  -2.83
iter:   6 02:31:32  -137.688365c -4.20  -2.96
iter:   7 02:33:20  -137.679508c -4.44  -3.10
iter:   8 02:35:08  -137.678170c -4.65  -3.24
iter:   9 02:36:55  -137.677539c -5.13  -3.36
iter:  10 02:38:43  -137.678232c -5.14  -3.46
iter:  11 02:40:29  -137.676845c -5.34  -3.50
iter:  12 02:42:16  -137.676754c -5.69  -3.65
iter:  13 02:44:02  -137.676433c -6.01  -3.82
iter:  14 02:45:49  -137.676347c -6.28  -3.83
iter:  15 02:47:35  -137.676238c -6.15  -3.99
iter:  16 02:49:22  -137.676208c -6.42  -4.15c
iter:  17 02:51:07  -137.676167c -6.71  -4.23c
iter:  18 02:52:53  -137.676183c -6.91  -4.27c
iter:  19 02:54:40  -137.676124c -7.20  -4.37c
iter:  20 02:56:25  -137.676161c -7.13  -4.43c
iter:  21 02:58:10  -137.676165c -7.34  -4.55c
iter:  22 02:59:55  -137.676179c -7.62c -4.69c

Converged after 22 iterations.

Dipole moment: (-152.554857, 0.305550, -0.081329) |e|*Ang

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

Kinetic:       -244.412014
Potential:      +43.012859
External:        +0.000000
XC:             +68.194220
Entropy (-ST):   -2.499143
Local:           -3.221672
--------------------------
Free energy:   -138.925751
Extrapolated:  -137.676179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42017    1.53015
  0   355     -0.39154    1.41959
  0   356     -0.36351    1.29774
  0   357     -0.34912    1.23082

  1   354     -0.35147    1.24195
  1   355     -0.34096    1.19187
  1   356     -0.32960    1.13663
  1   357     -0.29357    0.95737


Fermi level: -0.30210

No gap

Forces in eV/Ang:
  0 Pd    0.01630    0.00644   -0.01813
  1 Pd    0.05148   -0.02241   -0.01494
  2 Pd    0.00770    0.04699    0.03893
  3 Pd   -0.00148   -0.00959    0.01947
  4 Au   -0.00259   -0.03388   -0.07306
  5 Pd    0.02189    0.01433    0.01832
  6 Pd   -0.01877    0.01492    0.04836
  7 Pd   -0.01895    0.02093    0.02851
  8 Pd   -0.02564    0.04399    0.00701
  9 Pd   -0.00920    0.02659   -0.03618
 10 Au    0.00869    0.00199   -0.04319
 11 Au    0.04785    0.04519   -0.06845
 12 Pd   -0.03108   -0.02795    0.06740
 13 Au   -0.00462    0.02124    0.04119
 14 Pd    0.01074    0.00125    0.02837
 15 Pd    0.06822   -0.00156    0.02250
 16 Pd    0.03883    0.04455   -0.03633
 17 Au   -0.01407   -0.01401   -0.02718
 18 Pd   -0.01811    0.01344    0.00514
 19 Pd    0.00005    0.00496    0.04524
 20 Pd    0.01338    0.03537   -0.01512
 21 Au    0.02064   -0.00695    0.05790
 22 Pd   -0.02221    0.02408    0.02585
 23 Au   -0.01427    0.02452    0.00483
 24 Pd   -0.00099   -0.00719    0.04176
 25 Pd    0.01032   -0.01751    0.03292
 26 Au   -0.02292   -0.02559   -0.07614
 27 Au   -0.03795    0.00961   -0.04525
 28 Pd    0.01927    0.00740   -0.00039
 29 Pd   -0.01090   -0.02523   -0.04252
 30 Pd    0.01342    0.00336    0.06363
 31 Pd   -0.00130   -0.01435    0.08403
 32 Pd   -0.05923    0.01606   -0.06758
 33 Au   -0.00441    0.00028   -0.02923
 34 Pd   -0.02468   -0.00280   -0.05678
 35 Pd   -0.04948   -0.01066   -0.02806
 36 Pd    0.07740   -0.00289    0.05545
 37 Pd   -0.02210   -0.00943    0.06029
 38 Pd    0.01094   -0.04371   -0.03347
 39 Pd   -0.02351   -0.02434   -0.02883
 40 Pd   -0.04211   -0.03589   -0.04340
 41 Pd    0.01114   -0.01293   -0.07166
 42 Pd    0.01829   -0.01663    0.04511
 43 Pd    0.01247    0.00394    0.00813
 44 Pd    0.04060   -0.06181    0.03736
 45 Pd    0.00838   -0.01811   -0.02104
 46 Au   -0.03606    0.00042   -0.01169
 47 Pd   -0.01595    0.01748   -0.00102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.270808    0.014681   10.092729    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167597    2.172269   10.067002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552307    4.030092   10.825038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804338    1.836725   10.845969    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281488    3.659673   11.400107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436066    1.471243   11.514612    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951396    3.314931   12.490812    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170647    1.104868   12.448804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.643190    2.937853   13.278762    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875527    0.721959   13.257909    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378352    2.570243   14.053490    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.549227    0.359762   14.064568    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.121617    2.197497   14.911415    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.313184   -0.024495   14.953036    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781508    1.847589   15.752578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.542859    4.032590   15.766968    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491382    1.430827   16.580949    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312685    3.647297   16.559751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216737    1.066040   17.470933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998930    3.295863   17.441149    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893191    0.718957   18.159669    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.648185    2.955076   18.310396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548672    0.338133   18.936139    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378663    2.547422   19.063772    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896271    4.372342   10.129399    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.638636    6.568847   10.109491    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.225922    8.409521   10.694629    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.395430    6.237028   10.667891    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861580    8.069500   11.540468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095955    5.876825   11.556720    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541802    7.724146   12.463902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725271    5.523395   12.503341    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.323749    7.324947   13.258237    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.479067    5.162012   13.274240    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960431    6.949919   14.084040    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208304    4.779025   14.073742    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.638860    6.580544   14.953554    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864997    4.399839   14.923703    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382825    6.223844   15.757528    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.210904    8.426842   15.728375    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118091    5.862900   16.532713    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888376    8.046091   16.534512    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772928    5.511703   17.452235    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568953    7.669291   17.478169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465726    5.154205   18.209305    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280797    7.338527   18.164274    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189496    4.820897   19.059494    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961582    6.996300   18.917385    ( 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 03:02:27  -138.064838  -2.28
iter:   2 03:04:09  -138.203149  -2.73  -2.45
iter:   3 03:05:52  -138.302276c -3.09  -2.46
iter:   4 03:07:35  -137.712643  -3.63  -2.35
iter:   5 03:09:20  -137.705414  -4.26  -3.05
iter:   6 03:11:07  -137.701839c -4.47  -3.15
iter:   7 03:12:53  -137.700064c -4.63  -3.26
iter:   8 03:14:38  -137.699740c -5.07  -3.39
iter:   9 03:16:23  -137.699085c -5.05  -3.49
iter:  10 03:18:08  -137.701507c -5.30  -3.61
iter:  11 03:19:53  -137.698844c -5.61  -3.49
iter:  12 03:21:37  -137.698679c -6.04  -3.80
iter:  13 03:23:21  -137.698646c -6.08  -3.90
iter:  14 03:25:05  -137.698532c -6.06  -4.04c
iter:  15 03:26:49  -137.698429c -6.48  -4.25c
iter:  16 03:28:32  -137.698452c -6.73  -4.35c
iter:  17 03:30:14  -137.698400c -6.95  -4.36c
iter:  18 03:31:57  -137.698445c -7.23  -4.39c
iter:  19 03:33:40  -137.698447c -7.34  -4.40c
iter:  20 03:35:23  -137.698463c -7.41c -4.57c

Converged after 20 iterations.

Dipole moment: (-153.015382, 0.206050, -0.077465) |e|*Ang

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

Kinetic:       -246.489101
Potential:      +44.699991
External:        +0.000000
XC:             +68.549511
Entropy (-ST):   -2.490525
Local:           -3.213602
--------------------------
Free energy:   -138.943726
Extrapolated:  -137.698463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42929    1.53408
  0   355     -0.39740    1.41062
  0   356     -0.36898    1.28607
  0   357     -0.35760    1.23302

  1   354     -0.35965    1.24268
  1   355     -0.34751    1.18480
  1   356     -0.33674    1.13229
  1   357     -0.29960    0.94742


Fermi level: -0.31012

No gap

Forces in eV/Ang:
  0 Pd    0.00097    0.00334   -0.03813
  1 Pd   -0.02401    0.00808   -0.02134
  2 Pd   -0.00377    0.01131    0.01296
  3 Pd    0.01070    0.00535    0.00945
  4 Au    0.04453   -0.03347    0.00269
  5 Pd    0.04807    0.00108    0.04747
  6 Pd   -0.01113   -0.00827    0.02838
  7 Pd    0.02286    0.01132   -0.00664
  8 Pd   -0.01679    0.03172    0.04062
  9 Pd   -0.00128    0.02588    0.02021
 10 Au    0.00221    0.03000   -0.00610
 11 Au   -0.02499    0.01100    0.00386
 12 Pd    0.00423   -0.01285    0.04512
 13 Au    0.01155   -0.00855    0.02248
 14 Pd    0.01161   -0.01515   -0.01639
 15 Pd    0.02836    0.00553   -0.00780
 16 Pd   -0.02361    0.00598   -0.00747
 17 Au    0.00575    0.00738   -0.02832
 18 Pd   -0.01111    0.00426   -0.01474
 19 Pd   -0.00096    0.00762    0.01809
 20 Pd   -0.00134    0.00422   -0.01518
 21 Au    0.00402   -0.00735   -0.01766
 22 Pd    0.01063    0.02299    0.00521
 23 Au    0.00301   -0.00541    0.00613
 24 Pd    0.00508    0.00913   -0.01727
 25 Pd    0.01130    0.00861   -0.00513
 26 Au   -0.01204   -0.01611   -0.00186
 27 Au   -0.02748   -0.00767    0.00722
 28 Pd    0.01324   -0.02475    0.04927
 29 Pd   -0.01451   -0.02920    0.01627
 30 Pd    0.01434   -0.01290   -0.00773
 31 Pd    0.00160   -0.00954    0.02445
 32 Pd   -0.04690    0.03085   -0.02610
 33 Au   -0.01722   -0.01647    0.00329
 34 Pd   -0.01365    0.01681   -0.01530
 35 Pd   -0.01986    0.01072   -0.00888
 36 Pd    0.03361   -0.01058    0.02550
 37 Pd   -0.00313   -0.00174    0.06275
 38 Pd    0.01012    0.00312   -0.03391
 39 Pd   -0.01563   -0.02827   -0.02819
 40 Pd   -0.02168    0.00974   -0.01135
 41 Pd   -0.00971   -0.00235   -0.01293
 42 Pd    0.00746   -0.00641   -0.01005
 43 Pd    0.00185   -0.00083   -0.02899
 44 Pd    0.01972   -0.00560    0.00639
 45 Pd    0.00804    0.00428   -0.02581
 46 Au   -0.00609   -0.02004   -0.02054
 47 Pd   -0.01225    0.00079   -0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271004    0.015238   10.088749    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166129    2.172718   10.064537    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552361    4.031733   10.826945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805455    1.836987   10.847097    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285168    3.656718   11.399593    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440910    1.471734   11.519441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949833    3.314266   12.494299    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172640    1.106126   12.448777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.641573    2.941429   13.282915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875126    0.724528   13.259211    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378623    2.573161   14.051942    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.547660    0.361260   14.064356    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.121470    2.195932   14.916593    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.313707   -0.024753   14.955565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783054    1.846139   15.751446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.546327    4.032702   15.766833    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489514    1.431951   16.579712    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313129    3.647726   16.557241    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215371    1.066810   17.469717    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998603    3.296830   17.443598    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893186    0.719701   18.157987    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.648989    2.954367   18.309446    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549398    0.340582   18.936844    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378849    2.547335   19.064242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896765    4.373126   10.128178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.639674    6.569451   10.109381    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.224777    8.407410   10.693579    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392636    6.235887   10.668349    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862823    8.067210   11.545123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.093976    5.873861   11.557672    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543454    7.722935   12.464202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725449    5.522500   12.506883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.318536    7.327972   13.254268    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.478025    5.160175   13.273353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959031    6.951755   14.081833    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205429    4.779774   14.071999    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.642610    6.579979   14.956726    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864514    4.399626   14.930739    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384059    6.223485   15.754084    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209412    8.423819   15.725358    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115538    5.863337   16.531380    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887675    8.045756   16.532184    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773803    5.510878   17.451945    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569222    7.669243   17.475613    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468262    5.152804   18.210371    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281702    7.338650   18.161501    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188401    4.818935   19.057154    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960165    6.996602   18.917087    ( 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 03:37:52  -137.756290  -3.46
iter:   2 03:39:35  -138.397253  -3.38  -2.88
iter:   3 03:41:18  -137.721217  -3.65  -2.32
iter:   4 03:43:01  -137.703526  -4.79  -3.07
iter:   5 03:44:43  -137.702451c -5.48  -3.48
iter:   6 03:46:25  -137.701949c -5.52  -3.63
iter:   7 03:48:09  -137.701773c -5.70  -3.82
iter:   8 03:49:53  -137.701866c -6.06  -3.97
iter:   9 03:51:37  -137.701757c -6.33  -4.05c
iter:  10 03:53:21  -137.701854c -6.65  -4.16c
iter:  11 03:54:59  -137.701783c -6.63  -4.17c
iter:  12 03:56:25  -137.701724c -6.98  -4.36c
iter:  13 03:58:01  -137.701709c -7.29  -4.51c
iter:  14 03:59:37  -137.701677c -7.24  -4.64c
iter:  15 04:01:14  -137.701682c -7.44c -4.78c

Converged after 15 iterations.

Dipole moment: (-153.010438, 0.210184, -0.076684) |e|*Ang

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

Kinetic:       -246.351531
Potential:      +44.586908
External:        +0.000000
XC:             +68.521065
Entropy (-ST):   -2.491905
Local:           -3.212171
--------------------------
Free energy:   -138.947634
Extrapolated:  -137.701682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42984    1.53614
  0   355     -0.39789    1.41281
  0   356     -0.36927    1.28754
  0   357     -0.35831    1.23651

  1   354     -0.35961    1.24264
  1   355     -0.34716    1.18325
  1   356     -0.33719    1.13467
  1   357     -0.30046    0.95185


Fermi level: -0.31009

No gap

Forces in eV/Ang:
  0 Pd    0.00377   -0.00122   -0.01576
  1 Pd    0.00643   -0.00765   -0.01346
  2 Pd   -0.00095   -0.00624    0.00534
  3 Pd    0.00516   -0.00238    0.01521
  4 Au    0.01556   -0.00536   -0.00383
  5 Pd    0.01678   -0.00131    0.02520
  6 Pd    0.00753   -0.00012    0.01381
  7 Pd    0.01571   -0.00491   -0.00745
  8 Pd   -0.01785    0.01482    0.01855
  9 Pd   -0.00963    0.01210    0.00114
 10 Au    0.01019   -0.00219    0.00589
 11 Au    0.00243   -0.00021    0.00502
 12 Pd    0.00611   -0.00306    0.02114
 13 Au   -0.00599    0.00897   -0.00305
 14 Pd   -0.00494   -0.00247    0.00339
 15 Pd    0.01055    0.00434    0.00724
 16 Pd   -0.01169    0.00399   -0.00086
 17 Au   -0.00063    0.00196   -0.01372
 18 Pd   -0.00419    0.00004   -0.00464
 19 Pd    0.00807   -0.00022    0.01660
 20 Pd   -0.00042    0.00151   -0.01927
 21 Au   -0.00018    0.00111   -0.01868
 22 Pd    0.00370    0.00707   -0.00955
 23 Au    0.00333   -0.00810   -0.00112
 24 Pd    0.00241    0.00434    0.00418
 25 Pd   -0.00134    0.00677   -0.00078
 26 Au    0.00310   -0.00337    0.00231
 27 Au   -0.00791   -0.00845   -0.00002
 28 Pd   -0.00423   -0.01091    0.02244
 29 Pd   -0.00691   -0.01228    0.00431
 30 Pd    0.00677    0.00223   -0.00654
 31 Pd   -0.01247   -0.00725    0.01141
 32 Pd   -0.01712    0.01557   -0.02061
 33 Au   -0.00981    0.00228    0.00124
 34 Pd   -0.01307   -0.00519   -0.00539
 35 Pd    0.00625    0.01613   -0.00394
 36 Pd    0.00472   -0.00454    0.00486
 37 Pd   -0.00975    0.00642    0.03025
 38 Pd    0.00554   -0.00206   -0.01737
 39 Pd   -0.00188   -0.01006   -0.01703
 40 Pd   -0.00339    0.00916   -0.00822
 41 Pd   -0.00768   -0.00677    0.00685
 42 Pd    0.00517   -0.00114    0.00098
 43 Pd   -0.00055   -0.00493   -0.01192
 44 Pd    0.00387    0.00275   -0.00542
 45 Pd    0.00038    0.00460   -0.02059
 46 Au    0.00130   -0.01058   -0.01470
 47 Pd   -0.00269    0.00210   -0.01177

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.844    37.843   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    177.454   177.454   1.1% |
Hamiltonian:                                25.576     0.144   0.0% |
 Atomic:                                     4.588     2.835   0.0% |
  XC Correction:                             1.753     1.753   0.0% |
 Calculate atomic Hamiltonians:             14.273    14.273   0.1% |
 Communicate:                                0.103     0.103   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 6.383     6.383   0.0% |
LCAO initialization:                       141.848     0.446   0.0% |
 LCAO eigensolver:                           8.055     0.002   0.0% |
  Calculate projections:                     0.073     0.073   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.510     0.510   0.0% |
  Potential matrix:                          7.354     7.354   0.0% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                             131.321   131.321   0.8% |
 Set positions (LCAO WFS):                   2.027     0.482   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.989     0.989   0.0% |
  ST tci:                                    0.434     0.434   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.655     0.655   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               15115.978   491.001   3.2% ||
 Davidson:                               12940.203  2691.551  17.3% |------|
  Apply H:                                1113.436  1097.082   7.0% |--|
   HMM T:                                   16.354    16.354   0.1% |
  Subspace diag:                          2161.336     0.043   0.0% |
   calc_h_matrix:                         1505.023   393.340   2.5% ||
    Apply H:                              1111.683  1094.665   7.0% |--|
     HMM T:                                 17.018    17.018   0.1% |
   diagonalize:                             31.674    31.674   0.2% |
   rotate_psi:                             624.595   624.595   4.0% |-|
  calc. matrices:                         4649.370  2457.553  15.8% |-----|
   Apply H:                               2191.817  2159.218  13.9% |-----|
    HMM T:                                  32.599    32.599   0.2% |
  diagonalize:                            1063.806  1063.806   6.8% |--|
  rotate_psi:                             1260.704  1260.704   8.1% |--|
 Density:                                 1024.569     0.009   0.0% |
  Atomic density matrices:                   2.330     2.330   0.0% |
  Mix:                                     372.525   372.525   2.4% ||
  Multipole moments:                         0.194     0.194   0.0% |
  Pseudo density:                          649.512   649.502   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              611.598     2.860   0.0% |
  Atomic:                                  111.251    72.207   0.5% |
   XC Correction:                           39.045    39.045   0.3% |
  Calculate atomic Hamiltonians:           347.866   347.866   2.2% ||
  Communicate:                               1.726     1.726   0.0% |
  Poisson:                                   1.779     1.779   0.0% |
  XC 3D grid:                              146.116   146.116   0.9% |
 Orthonormalize:                            48.606     0.003   0.0% |
  calc_s_matrix:                             8.188     8.188   0.1% |
  inverse-cholesky:                          0.564     0.564   0.0% |
  projections:                              26.624    26.624   0.2% |
  rotate_psi_s:                             13.227    13.227   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      63.135    63.135   0.4% |
-------------------------------------------------------------------
Total:                                             15562.540 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 04:01:43 2023
