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

User:   lacmarco@node040.cluster
Date:   Thu Mar 23 02:45:59 2023
Arch:   x86_64
Pid:    76256
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: 222.05 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 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 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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:49:57  -178.384267
iter:   2 02:51:19  -166.433190  -1.28  -1.20
iter:   3 02:52:41  -177.377785  -1.41  -1.27
iter:   4 02:54:03  -159.980623  -1.32  -1.24
iter:   5 02:55:25  -149.110549  -0.75  -1.34
iter:   6 02:56:47  -143.110117  -1.74  -1.66
iter:   7 02:58:07  -139.409510  -2.02  -1.76
iter:   8 02:59:19  -137.996369  -1.97  -1.85
iter:   9 03:00:35  -138.510759  -2.44  -2.01
iter:  10 03:01:51  -137.930513  -2.85  -2.06
iter:  11 03:03:05  -137.778376  -3.31  -2.14
iter:  12 03:04:21  -137.361284  -2.85  -2.18
iter:  13 03:05:37  -137.241118  -2.88  -2.42
iter:  14 03:06:52  -137.216437c -3.60  -2.67
iter:  15 03:08:07  -137.190389c -3.91  -2.76
iter:  16 03:09:21  -137.222996c -3.96  -2.89
iter:  17 03:10:35  -137.177241c -4.25  -2.77
iter:  18 03:11:50  -137.176061c -4.62  -3.02
iter:  19 03:13:05  -137.175349c -4.88  -3.09
iter:  20 03:14:20  -137.176547c -5.02  -3.13
iter:  21 03:15:36  -137.176949c -5.14  -3.18
iter:  22 03:16:52  -137.176129c -5.23  -3.25
iter:  23 03:18:07  -137.177244c -5.77  -3.33
iter:  24 03:19:22  -137.175226c -5.50  -3.37
iter:  25 03:20:38  -137.174564c -5.37  -3.52
iter:  26 03:21:54  -137.174565c -5.87  -3.74
iter:  27 03:23:10  -137.174637c -6.26  -3.87
iter:  28 03:24:25  -137.174984c -6.04  -3.96
iter:  29 03:25:40  -137.174788c -6.68  -4.08c
iter:  30 03:26:55  -137.175010c -7.05  -4.06c
iter:  31 03:28:11  -137.174911c -7.25  -4.17c
iter:  32 03:29:26  -137.174946c -7.15  -4.25c
iter:  33 03:30:40  -137.174932c -7.36  -4.30c
iter:  34 03:31:51  -137.174964c -7.67c -4.39c

Converged after 34 iterations.

Dipole moment: (-157.195131, 0.103650, 0.042089) |e|*Ang

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

Kinetic:       -231.962358
Potential:      +32.165790
External:        +0.000000
XC:             +67.099175
Entropy (-ST):   -2.589660
Local:           -3.182741
--------------------------
Free energy:   -138.469794
Extrapolated:  -137.174964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46893    1.55596
  0   355     -0.43841    1.44173
  0   356     -0.43279    1.41884
  0   357     -0.39685    1.26045

  1   354     -0.40424    1.29456
  1   355     -0.38999    1.22818
  1   356     -0.37150    1.13892
  1   357     -0.35923    1.07831


Fermi level: -0.34353

No gap

Forces in eV/Ang:
  0 Pd    0.01996   -0.03521    0.37881
  1 Au   -0.17214   -0.21733   -0.26578
  2 Pd    0.24960   -0.29902   -0.10770
  3 Pd    0.30812   -0.27109    0.06137
  4 Pd   -0.21098    0.10094   -0.44338
  5 Pd   -0.13317   -0.01750   -0.31490
  6 Au   -0.11365   -0.05053    0.14347
  7 Pd   -0.18789   -0.34527   -0.17247
  8 Pd    0.03032   -0.36625    0.11040
  9 Pd    0.22544   -0.30760    0.00806
 10 Au   -0.15887   -0.19120    0.03361
 11 Pd   -0.10692   -0.12338    0.08330
 12 Au    0.15041   -0.14325    0.24131
 13 Pd   -0.06379   -0.27161    0.02394
 14 Pd    0.10807    0.00979    0.04073
 15 Pd   -0.21061    0.05091    0.25960
 16 Pd   -0.03241   -0.08591    0.24250
 17 Pd   -0.17460   -0.15257    0.20574
 18 Pd   -0.00132   -0.13422    0.35141
 19 Pd    0.23998   -0.27320    0.35195
 20 Pd   -0.01356    0.14319   -0.13640
 21 Pd    0.04150   -0.05341   -0.16508
 22 Pd   -0.00253    0.09626   -0.44374
 23 Pd   -0.10981   -0.02879   -0.45232
 24 Au    0.02199    0.00238   -0.50940
 25 Au    0.15779    0.21420   -0.30554
 26 Pd    0.02844   -0.17377    0.19173
 27 Pd    0.22058    0.07948    0.02551
 28 Pd   -0.19733    0.33080   -0.15837
 29 Pd   -0.38801    0.34579   -0.25919
 30 Pd    0.07676    0.40118    0.02882
 31 Au   -0.12290    0.28011    0.29131
 32 Pd    0.14619    0.09414    0.02206
 33 Au    0.21295    0.13669    0.01926
 34 Pd   -0.05300    0.17551    0.02854
 35 Pd    0.03070    0.30832    0.01464
 36 Pd   -0.04057    0.16825    0.20298
 37 Pd    0.21220    0.04005    0.16423
 38 Pd   -0.18104    0.16881    0.06431
 39 Pd   -0.08363    0.04882   -0.05886
 40 Au    0.05234   -0.01237   -0.35039
 41 Pd    0.25936    0.19970   -0.10591
 42 Pd    0.35997   -0.11183    0.19075
 43 Pd    0.07692   -0.01024    0.18983
 44 Pd   -0.16952    0.00066   -0.17899
 45 Pd   -0.29966    0.26148   -0.06598
 46 Au   -0.17403   -0.21813    0.27683
 47 Au    0.17514    0.23407    0.28392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282882   -0.003521   10.037881    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.058858    2.176912    9.973422    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613067    4.000948   10.808617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823732    1.805095   10.825523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259788    3.674502   11.594435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472382    1.464014   11.607283    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962300    3.292914   12.472507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159690    1.064796   12.440913    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693546    2.894902   13.288587    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917871    0.702122   13.278352    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367406    2.545966   14.100294    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577415    0.354103   14.105263    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091113    2.184320   14.940451    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274507   -0.027161   14.918713    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803728    1.833183   15.739780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567046    4.035940   15.761667    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482459    1.457173   16.579343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263426    3.649152   16.575667    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178347    1.085900   17.409621    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997663    3.270647   17.409675    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893972    0.747200   18.180226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694663    2.926186   18.177358    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587854    0.376067   18.968879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372312    2.562207   18.968021    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873458    4.397528    9.949060    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.682223    6.617355    9.969446    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181323    8.410762   10.838560    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405351    6.237442   10.821938    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851525    8.094778   11.622936    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037271    5.897632   11.612854    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571714    7.735376   12.461042    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756561    5.524623   12.487291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295505    7.338231   13.279753    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506995    5.143840   13.279472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968365    6.979927   14.099787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181549    4.794562   14.098397    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662387    6.612760   14.936618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892478    4.401295   14.932743    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365189    6.246375   15.742137    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170116    8.433022   15.729820    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.081306    5.861817   16.520054    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897195    8.081668   16.544502    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804848    5.485430   17.393554    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571730    7.694233   17.393462    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468748    5.130237   18.175967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250920    7.354965   18.187269    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161076    4.741918   19.040936    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.991179    6.985783   19.041645    ( 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 03:33:41  -147.907976  -1.32
iter:   2 03:35:00  -191.001753  -1.12  -1.75
iter:   3 03:36:19  -142.171693  -1.73  -1.41
iter:   4 03:37:40  -138.261359  -2.11  -1.99
iter:   5 03:39:01  -137.882582  -2.91  -2.30
iter:   6 03:40:21  -138.055213  -2.90  -2.38
iter:   7 03:41:43  -137.580690  -3.54  -2.31
iter:   8 03:43:04  -137.522466  -3.27  -2.61
iter:   9 03:44:26  -137.499920c -3.77  -2.77
iter:  10 03:45:48  -137.495448c -4.25  -2.92
iter:  11 03:47:09  -137.491566c -4.60  -3.01
iter:  12 03:48:21  -137.490377c -4.42  -3.10
iter:  13 03:49:37  -137.495856c -4.67  -3.20
iter:  14 03:50:53  -137.489976c -5.16  -3.21
iter:  15 03:52:07  -137.488566c -5.13  -3.33
iter:  16 03:53:21  -137.488438c -5.13  -3.56
iter:  17 03:54:35  -137.488041c -5.41  -3.65
iter:  18 03:55:48  -137.488026c -5.80  -3.74
iter:  19 03:57:02  -137.487448c -6.09  -3.79
iter:  20 03:58:16  -137.487749c -6.60  -3.88
iter:  21 03:59:29  -137.487202c -6.17  -3.90
iter:  22 04:00:42  -137.487191c -6.46  -4.02c
iter:  23 04:01:55  -137.487252c -6.61  -4.14c
iter:  24 04:03:08  -137.487348c -6.76  -4.26c
iter:  25 04:04:21  -137.487499c -6.95  -4.44c
iter:  26 04:05:34  -137.487355c -7.44c -4.47c

Converged after 26 iterations.

Dipole moment: (-156.688208, 2.365866, 0.044817) |e|*Ang

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

Kinetic:       -238.812520
Potential:      +37.546190
External:        +0.000000
XC:             +68.345412
Entropy (-ST):   -2.591345
Local:           -3.270763
--------------------------
Free energy:   -138.783027
Extrapolated:  -137.487355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46843    1.53108
  0   355     -0.44001    1.42154
  0   356     -0.43643    1.40670
  0   357     -0.39967    1.24286

  1   354     -0.40837    1.28336
  1   355     -0.39332    1.21278
  1   356     -0.37610    1.12924
  1   357     -0.36409    1.06981


Fermi level: -0.35010

No gap

Forces in eV/Ang:
  0 Pd    0.01357   -0.04296    0.10061
  1 Au    0.04717   -0.08980   -0.05501
  2 Pd   -0.05500    0.00152   -0.00086
  3 Pd   -0.03314    0.02140   -0.03653
  4 Pd   -0.00275   -0.03390   -0.20423
  5 Pd   -0.03319    0.02087   -0.18188
  6 Au   -0.08139    0.00059   -0.12922
  7 Pd    0.00631    0.09285    0.05832
  8 Pd   -0.01000   -0.00152    0.00536
  9 Pd   -0.01601   -0.00382    0.03799
 10 Au    0.08232   -0.03869    0.00154
 11 Pd    0.02420   -0.06645    0.01453
 12 Au   -0.06996    0.00609    0.05736
 13 Pd   -0.02750   -0.00254    0.06799
 14 Pd    0.04695   -0.02290   -0.02726
 15 Pd    0.00854    0.01335   -0.06688
 16 Pd    0.08539   -0.05774   -0.09085
 17 Pd    0.03834   -0.02845   -0.03623
 18 Pd   -0.00729   -0.04803    0.19068
 19 Pd    0.02798    0.00508    0.23138
 20 Pd   -0.00287   -0.02597   -0.06650
 21 Pd   -0.00531   -0.02256   -0.00234
 22 Pd   -0.01232    0.05403   -0.18168
 23 Pd   -0.09391   -0.02309   -0.16070
 24 Au    0.07831   -0.04541   -0.02713
 25 Au    0.07230   -0.00615    0.00890
 26 Pd    0.01621    0.03157    0.00763
 27 Pd   -0.02035    0.03350   -0.02293
 28 Pd    0.02738    0.00851   -0.16632
 29 Pd    0.01023    0.00290   -0.18160
 30 Pd   -0.11812    0.00794    0.01545
 31 Au   -0.01542    0.06683   -0.15497
 32 Pd    0.01653    0.06413    0.09245
 33 Au   -0.06516    0.00838    0.00978
 34 Pd    0.01869    0.05792   -0.01695
 35 Pd    0.00053   -0.05978   -0.04460
 36 Pd   -0.00382    0.03284    0.07873
 37 Pd    0.07400   -0.02654    0.09354
 38 Pd   -0.04680    0.00513    0.04755
 39 Pd   -0.00913   -0.00836    0.03800
 40 Au    0.06530   -0.02746    0.25424
 41 Pd    0.01416   -0.05107    0.02272
 42 Pd   -0.01649    0.04827    0.20902
 43 Pd    0.02402    0.00307    0.18700
 44 Pd    0.00268    0.04200   -0.00857
 45 Pd    0.02170   -0.00770    0.00401
 46 Au   -0.03388    0.06629    0.00241
 47 Au   -0.04416    0.04670   -0.05632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284637   -0.008688   10.054093    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.061605    2.164118    9.963743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610542    3.996964   10.807028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824399    1.803664   10.822398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256560    3.672211   11.566043    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466921    1.466044   11.583107    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951860    3.292277   12.460427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157770    1.070116   12.444871    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692877    2.889654   13.290702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919256    0.697437   13.282601    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374165    2.539099   14.100929    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578566    0.345155   14.108002    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085582    2.182995   14.950046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270628   -0.031207   14.926449    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810340    1.830825   15.737377    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565053    4.038100   15.757987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491308    1.449693   16.572815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265177    3.643937   16.574577    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177535    1.078808   17.435261    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004040    3.267409   17.439755    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893472    0.746360   18.171092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694661    2.922989   18.174812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586477    0.383287   18.942937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360562    2.559292   18.944245    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882291    4.392616    9.939037    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.692286    6.619658    9.966175    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183483    8.411788   10.842051    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406196    6.242193   10.819795    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851768    8.100296   11.602627    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033001    5.902746   11.589482    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559917    7.741808   12.463125    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753176    5.535788   12.474458    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299334    7.346520   13.290126    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.502855    5.146649   13.280805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969665    6.988669   14.098337    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182033    4.792331   14.093743    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661409    6.618671   14.948007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.903481    4.398961   14.945208    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357581    6.249277   15.748207    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167962    8.432789   15.733141    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.089143    5.858655   16.542877    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902336    8.078878   16.545506    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808047    5.489134   17.418962    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575412    7.694425   17.416460    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466688    5.134820   18.172550    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.249125    7.357755   18.186789    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.154972    4.746109   19.045040    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.988801    6.994116   19.039452    ( 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 04:07:23  -140.807813  -2.10
iter:   2 04:08:21  -163.551642  -1.53  -1.99
iter:   3 04:09:18  -139.544723  -2.09  -1.59
iter:   4 04:10:15  -137.761906  -2.64  -2.23
iter:   5 04:11:13  -137.609570  -3.39  -2.66
iter:   6 04:12:21  -137.586298c -3.74  -2.85
iter:   7 04:13:40  -137.567428c -4.24  -2.92
iter:   8 04:14:59  -137.557846c -4.80  -3.05
iter:   9 04:16:18  -137.554546c -4.59  -3.19
iter:  10 04:17:37  -137.553325c -5.04  -3.34
iter:  11 04:18:56  -137.552993c -5.51  -3.43
iter:  12 04:20:15  -137.551998c -5.34  -3.50
iter:  13 04:21:34  -137.554847c -5.60  -3.67
iter:  14 04:22:53  -137.552063c -5.63  -3.54
iter:  15 04:24:13  -137.551791c -6.22  -3.67
iter:  16 04:25:32  -137.551678c -6.10  -3.83
iter:  17 04:26:50  -137.551523c -6.33  -3.90
iter:  18 04:28:10  -137.551381c -6.38  -4.07c
iter:  19 04:29:29  -137.551788c -6.48  -4.24c
iter:  20 04:30:41  -137.551407c -6.97  -4.11c
iter:  21 04:31:55  -137.551477c -7.25  -4.39c
iter:  22 04:33:07  -137.551531c -7.13  -4.52c
iter:  23 04:34:20  -137.551541c -7.62c -4.64c

Converged after 23 iterations.

Dipole moment: (-155.813701, 2.891429, 0.043201) |e|*Ang

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

Kinetic:       -241.821382
Potential:      +40.035019
External:        +0.000000
XC:             +68.764567
Entropy (-ST):   -2.582249
Local:           -3.238621
--------------------------
Free energy:   -138.842666
Extrapolated:  -137.551541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47030    1.52352
  0   355     -0.44437    1.42314
  0   356     -0.43872    1.39968
  0   357     -0.40080    1.22948

  1   354     -0.41146    1.27936
  1   355     -0.39535    1.20352
  1   356     -0.37927    1.12537
  1   357     -0.36705    1.06482


Fermi level: -0.35407

No gap

Forces in eV/Ang:
  0 Pd    0.02229   -0.01948    0.03900
  1 Au    0.05675   -0.06024   -0.04111
  2 Pd   -0.04966    0.03424    0.01541
  3 Pd   -0.06225    0.03995   -0.02440
  4 Pd   -0.01946   -0.00943   -0.10691
  5 Pd   -0.00880    0.02987   -0.07285
  6 Au   -0.00440    0.03975   -0.03016
  7 Pd    0.00735    0.06745    0.05963
  8 Pd   -0.01474    0.02833   -0.03093
  9 Pd   -0.02126    0.06978    0.01191
 10 Au   -0.00040    0.01847   -0.09210
 11 Pd    0.02300    0.00869   -0.04873
 12 Au    0.03142    0.03026    0.06833
 13 Pd    0.00815    0.00664    0.07014
 14 Pd    0.00074   -0.01823   -0.00952
 15 Pd    0.04151   -0.00369   -0.02747
 16 Pd    0.05033   -0.02457   -0.14448
 17 Pd    0.05820    0.02798   -0.04253
 18 Pd    0.01327   -0.00531    0.10680
 19 Pd   -0.00838    0.00985    0.12269
 20 Pd   -0.00494   -0.02839   -0.03739
 21 Pd   -0.00067    0.00967   -0.02290
 22 Pd   -0.02052    0.02897   -0.05976
 23 Pd   -0.06034    0.01518   -0.05381
 24 Au    0.05718   -0.04571   -0.00244
 25 Au    0.04353   -0.03117   -0.00398
 26 Pd    0.00295    0.03963    0.01325
 27 Pd   -0.02794    0.00805    0.03399
 28 Pd    0.01490   -0.00407   -0.10609
 29 Pd    0.03388   -0.02712   -0.08561
 30 Pd   -0.05030   -0.01377    0.05115
 31 Au   -0.05529   -0.01967   -0.03790
 32 Pd   -0.03379   -0.00846    0.03372
 33 Au   -0.02334   -0.01329   -0.02450
 34 Pd    0.00394   -0.06874    0.00915
 35 Pd    0.03542   -0.00211   -0.00777
 36 Pd   -0.01689   -0.03651    0.04010
 37 Pd   -0.02338    0.00383    0.01613
 38 Pd    0.03645   -0.03034    0.02455
 39 Pd    0.00531   -0.02682    0.05092
 40 Au    0.02139   -0.04649    0.04333
 41 Pd   -0.02035   -0.06126   -0.00895
 42 Pd   -0.00981    0.02182    0.14056
 43 Pd    0.00911   -0.00413    0.13708
 44 Pd    0.02329    0.00849    0.01216
 45 Pd    0.03669   -0.03153    0.03637
 46 Au   -0.05638    0.04017    0.00888
 47 Au   -0.03909    0.04902   -0.00169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289413   -0.014666   10.071858    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070699    2.145934    9.949700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603552    3.997922   10.807827    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817296    1.807018   10.817491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249638    3.670629   11.530640    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461617    1.471844   11.556698    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945284    3.298227   12.451395    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156225    1.080389   12.454990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690388    2.888351   13.287529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918586    0.704033   13.286604    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375473    2.537203   14.085908    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581885    0.341368   14.101802    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090006    2.186068   14.968425    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269625   -0.034685   14.942065    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814530    1.826777   15.735109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569047    4.038961   15.754356    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503473    1.441296   16.547853    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274048    3.644793   16.568985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179414    1.073358   17.468469    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007936    3.264820   17.477649    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892270    0.742637   18.159257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694973    2.922654   18.168082    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582351    0.392422   18.916635    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343936    2.560275   18.919832    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.896173    4.382682    9.928897    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705798    6.617598    9.960888    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185242    8.417187   10.847837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404100    6.246500   10.824878    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852374    8.105478   11.573909    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032852    5.903985   11.561837    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546900    7.746474   12.473043    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741004    5.540314   12.465300    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296808    7.349750   13.300710    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.499238    5.147054   13.277435    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970368    6.982698   14.099540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188583    4.794157   14.090498    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657683    6.616838   14.961995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.906604    4.398983   14.955201    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358514    6.247157   15.755749    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167040    8.428632   15.742667    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096813    5.849217   16.556803    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903846    8.069284   16.543341    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811520    5.493341   17.456147    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579397    7.693704   17.451968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467978    5.138315   18.171247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251468    7.356339   18.192074    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.140874    4.752555   19.051235    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.982903    7.008578   19.041114    ( 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 04:36:09  -139.595991  -2.03
iter:   2 04:37:23  -150.053006  -1.81  -2.09
iter:   3 04:38:37  -138.595787  -2.27  -1.76
iter:   4 04:39:50  -137.695746  -2.95  -2.31
iter:   5 04:41:04  -137.628897  -3.54  -2.77
iter:   6 04:42:16  -137.618429c -4.06  -2.90
iter:   7 04:43:29  -137.602953c -4.44  -3.02
iter:   8 04:44:42  -137.599589c -4.53  -3.16
iter:   9 04:45:56  -137.598826c -4.89  -3.27
iter:  10 04:47:09  -137.598212c -5.10  -3.36
iter:  11 04:48:22  -137.598926c -5.32  -3.43
iter:  12 04:49:35  -137.596599c -5.26  -3.48
iter:  13 04:50:48  -137.596441c -5.67  -3.77
iter:  14 04:52:01  -137.596529c -6.18  -3.79
iter:  15 04:53:14  -137.596143c -6.05  -3.90
iter:  16 04:54:27  -137.595973c -6.03  -3.92
iter:  17 04:55:40  -137.596175c -6.47  -4.16c
iter:  18 04:56:54  -137.596008c -6.89  -4.21c
iter:  19 04:58:06  -137.596049c -7.10  -4.35c
iter:  20 04:59:19  -137.596208c -6.89  -4.43c
iter:  21 05:00:33  -137.596124c -7.36  -4.50c
iter:  22 05:01:46  -137.596199c -7.53c -4.59c

Converged after 22 iterations.

Dipole moment: (-155.069287, 3.446536, 0.042104) |e|*Ang

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

Kinetic:       -244.413224
Potential:      +42.140725
External:        +0.000000
XC:             +69.192263
Entropy (-ST):   -2.570571
Local:           -3.230679
--------------------------
Free energy:   -138.881484
Extrapolated:  -137.596199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47670    1.51891
  0   355     -0.45096    1.41871
  0   356     -0.44389    1.38915
  0   357     -0.40613    1.21842

  1   354     -0.41775    1.27301
  1   355     -0.40074    1.19260
  1   356     -0.38520    1.11680
  1   357     -0.37418    1.06217


Fermi level: -0.36173

No gap

Forces in eV/Ang:
  0 Pd    0.01730    0.00420   -0.00456
  1 Au    0.02923   -0.00050   -0.00842
  2 Pd   -0.02693    0.04461   -0.00089
  3 Pd   -0.03841    0.02673   -0.01775
  4 Pd    0.02375    0.00201   -0.02314
  5 Pd    0.00326    0.00723   -0.00406
  6 Au   -0.01837    0.02261    0.01861
  7 Pd    0.01819    0.02486    0.03328
  8 Pd   -0.02135    0.04868   -0.02640
  9 Pd   -0.01428    0.01651    0.00139
 10 Au    0.02242    0.06320   -0.09164
 11 Pd   -0.02658    0.01245   -0.07610
 12 Au    0.02087    0.01658    0.03640
 13 Pd    0.04458    0.01254    0.04375
 14 Pd    0.00317    0.00198    0.00045
 15 Pd    0.02961   -0.01082   -0.00202
 16 Pd    0.00440    0.00998   -0.08290
 17 Pd    0.03157    0.01463   -0.04177
 18 Pd    0.00320    0.03185    0.01449
 19 Pd   -0.03012    0.02863    0.02428
 20 Pd    0.00214   -0.00658    0.01754
 21 Pd    0.00139    0.01811   -0.04293
 22 Pd   -0.02122    0.02258    0.02347
 23 Pd   -0.02030    0.03168    0.01200
 24 Au    0.01017   -0.02292   -0.01824
 25 Au    0.00409   -0.03462    0.00233
 26 Pd   -0.01040    0.00681    0.03025
 27 Pd   -0.01098   -0.00495    0.04363
 28 Pd    0.00079   -0.01770   -0.01443
 29 Pd    0.01520   -0.02395   -0.00616
 30 Pd    0.00240   -0.02689    0.03825
 31 Au   -0.01342   -0.02051    0.02538
 32 Pd   -0.02071   -0.01832   -0.01413
 33 Au   -0.00343   -0.00816   -0.00373
 34 Pd   -0.01873   -0.01959   -0.03225
 35 Pd   -0.00477   -0.00961   -0.03682
 36 Pd    0.01878   -0.05815    0.01802
 37 Pd   -0.01757   -0.01253    0.01343
 38 Pd    0.03984   -0.03031   -0.00719
 39 Pd    0.01210   -0.03264   -0.00155
 40 Au    0.00639   -0.03092   -0.01894
 41 Pd   -0.01523   -0.03545   -0.03708
 42 Pd   -0.01542   -0.01022    0.03839
 43 Pd    0.00140   -0.00773    0.03580
 44 Pd    0.02222   -0.01406    0.02742
 45 Pd    0.03211   -0.04100    0.05724
 46 Au   -0.03661    0.01560    0.02122
 47 Au   -0.03470    0.01301    0.04010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293018   -0.016275   10.078237    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076666    2.139655    9.943676    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598447    4.002949   10.807417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811305    1.810623   10.813654    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250600    3.670300   11.514757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459824    1.474294   11.546084    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939430    3.302228   12.450079    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157755    1.086245   12.461927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686953    2.893159   13.283914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917103    0.706229   13.288372    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379791    2.543783   14.070851    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579025    0.340462   14.091002    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092834    2.188448   14.978999    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274609   -0.034800   14.952448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817153    1.825831   15.734336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573139    4.038147   15.753046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508032    1.439493   16.530991    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280098    3.645739   16.562366    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180054    1.075073   17.482124    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006164    3.267189   17.494360    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892213    0.741070   18.157427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695276    2.924351   18.160309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578439    0.398707   18.909234    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335640    2.564137   18.911651    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.901911    4.376762    9.921911    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.711063    6.613269    9.959149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184628    8.419102   10.853938    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402679    6.247666   10.831357    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852375    8.105586   11.562393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033537    5.902436   11.550929    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542598    7.745514   12.480531    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736045    5.540908   12.464930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294453    7.349596   13.302833    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.497590    5.146748   13.276559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968158    6.980789   14.095204    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189341    4.793219   14.084068    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659248    6.610006   14.969534    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.907198    4.396920   14.961500    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362376    6.243447   15.757468    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167971    8.423464   15.744844    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100696    5.842626   16.560754    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903409    8.062413   16.537982    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811209    5.493323   17.473522    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581151    7.692547   17.468216    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470597    5.137961   18.173796    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255492    7.351434   18.200610    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.131845    4.756387   19.056432    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.976891    7.015003   19.046801    ( 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 05:03:35  -137.824912  -2.66
iter:   2 05:04:34  -138.046032  -2.98  -2.57
iter:   3 05:05:32  -138.038362c -3.25  -2.47
iter:   4 05:06:30  -137.617067  -3.83  -2.42
iter:   5 05:07:27  -137.612463  -4.62  -3.24
iter:   6 05:08:25  -137.609903c -4.81  -3.34
iter:   7 05:09:40  -137.609005c -5.09  -3.48
iter:   8 05:10:59  -137.608518c -5.39  -3.60
iter:   9 05:12:18  -137.609271c -5.47  -3.78
iter:  10 05:13:38  -137.608524c -5.90  -3.84
iter:  11 05:14:58  -137.608749c -6.19  -3.89
iter:  12 05:16:18  -137.608646c -6.30  -4.07c
iter:  13 05:17:37  -137.608574c -6.30  -4.21c
iter:  14 05:18:56  -137.608480c -6.73  -4.38c
iter:  15 05:20:15  -137.608466c -7.05  -4.47c
iter:  16 05:21:34  -137.608379c -7.22  -4.52c
iter:  17 05:22:54  -137.608488c -7.31  -4.51c
iter:  18 05:24:13  -137.608434c -7.45c -4.55c

Converged after 18 iterations.

Dipole moment: (-155.127638, 3.482701, 0.040374) |e|*Ang

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

Kinetic:       -245.834073
Potential:      +43.311257
External:        +0.000000
XC:             +69.418318
Entropy (-ST):   -2.566578
Local:           -3.220646
--------------------------
Free energy:   -138.891723
Extrapolated:  -137.608434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.48094    1.51971
  0   355     -0.45410    1.41507
  0   356     -0.44674    1.38415
  0   357     -0.40960    1.21580

  1   354     -0.42095    1.26919
  1   355     -0.40442    1.19096
  1   356     -0.38831    1.11230
  1   357     -0.37818    1.06206


Fermi level: -0.36575

No gap

Forces in eV/Ang:
  0 Pd    0.00286    0.00440   -0.00044
  1 Au    0.00217    0.01379    0.00626
  2 Pd    0.00801    0.01715   -0.00093
  3 Pd   -0.00181   -0.00083    0.00956
  4 Pd    0.01057    0.00428   -0.00915
  5 Pd    0.00140   -0.00205    0.01578
  6 Au    0.00511    0.00167    0.02437
  7 Pd    0.00849   -0.01737    0.00522
  8 Pd   -0.01352    0.01836   -0.01106
  9 Pd   -0.01046    0.01392   -0.00412
 10 Au   -0.00358    0.01181   -0.04329
 11 Pd    0.00263    0.01784   -0.03899
 12 Au    0.02346   -0.00911    0.00833
 13 Pd    0.01014    0.01081    0.00401
 14 Pd   -0.00356   -0.00430   -0.00225
 15 Pd    0.01860   -0.01069    0.00466
 16 Pd   -0.00885    0.00670   -0.02769
 17 Pd   -0.00596    0.00472   -0.01248
 18 Pd    0.00041    0.00993   -0.01192
 19 Pd   -0.01984    0.01124   -0.00483
 20 Pd   -0.00038    0.00988    0.01197
 21 Pd   -0.00400    0.00776   -0.02933
 22 Pd   -0.01199    0.01366    0.01449
 23 Pd   -0.00491    0.01451    0.01149
 24 Au   -0.01505    0.00150   -0.01210
 25 Au   -0.00767   -0.00973    0.01036
 26 Pd   -0.00962   -0.01100    0.02328
 27 Pd    0.00071   -0.00299    0.02296
 28 Pd   -0.00042   -0.01010    0.00857
 29 Pd    0.00984   -0.00905    0.01168
 30 Pd    0.02248   -0.00302    0.01538
 31 Au   -0.00509   -0.01140    0.03235
 32 Pd   -0.01060   -0.01367   -0.01514
 33 Au   -0.00084    0.00142   -0.00198
 34 Pd   -0.01248   -0.01766   -0.02048
 35 Pd    0.00140    0.01465   -0.01643
 36 Pd    0.01416   -0.01359    0.00859
 37 Pd   -0.00902   -0.00311    0.00272
 38 Pd    0.02968   -0.01039    0.00030
 39 Pd    0.01236   -0.01860    0.00120
 40 Au   -0.00128   -0.00162   -0.03826
 41 Pd    0.00260   -0.00658   -0.01952
 42 Pd   -0.00729   -0.00467   -0.00580
 43 Pd   -0.00052    0.00073   -0.01448
 44 Pd   -0.00290   -0.00918    0.00690
 45 Pd    0.00418   -0.00349    0.01830
 46 Au   -0.01255   -0.00766    0.01923
 47 Au   -0.00832    0.00106    0.03113

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.339    28.339   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    107.347   107.347   1.1% |
Hamiltonian:                                18.134     0.083   0.0% |
 Atomic:                                     4.452     3.233   0.0% |
  XC Correction:                             1.219     1.219   0.0% |
 Calculate atomic Hamiltonians:              9.494     9.494   0.1% |
 Communicate:                                0.157     0.157   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.897     3.897   0.0% |
LCAO initialization:                       132.707     0.374   0.0% |
 LCAO eigensolver:                           6.804     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.093     0.093   0.0% |
  Orbital Layouts:                           0.478     0.478   0.0% |
  Potential matrix:                          6.101     6.101   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             124.047   124.047   1.3% ||
 Set positions (LCAO WFS):                   1.483     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.837     0.837   0.0% |
  ST tci:                                    0.257     0.257   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.890     0.890   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                9189.767   891.257   9.4% |---|
 Davidson:                                7184.005  1386.872  14.6% |-----|
  Apply H:                                 732.842   717.945   7.5% |--|
   HMM T:                                   14.897    14.897   0.2% |
  Subspace diag:                          1220.477     0.037   0.0% |
   calc_h_matrix:                          902.508   194.142   2.0% ||
    Apply H:                               708.366   693.147   7.3% |--|
     HMM T:                                 15.218    15.218   0.2% |
   diagonalize:                             24.031    24.031   0.3% |
   rotate_psi:                             293.901   293.901   3.1% ||
  calc. matrices:                         2629.326  1193.030  12.5% |----|
   Apply H:                               1436.296  1406.461  14.8% |-----|
    HMM T:                                  29.835    29.835   0.3% |
  diagonalize:                             629.706   629.706   6.6% |--|
  rotate_psi:                              584.782   584.782   6.1% |-|
 Density:                                  684.240     0.007   0.0% |
  Atomic density matrices:                   1.782     1.782   0.0% |
  Mix:                                     277.090   277.090   2.9% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          405.247   405.240   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              407.582     1.794   0.0% |
  Atomic:                                   89.719    61.498   0.6% |
   XC Correction:                           28.221    28.221   0.3% |
  Calculate atomic Hamiltonians:           222.643   222.643   2.3% ||
  Communicate:                               0.540     0.540   0.0% |
  Poisson:                                   0.992     0.992   0.0% |
  XC 3D grid:                               91.893    91.893   1.0% |
 Orthonormalize:                            22.682     0.002   0.0% |
  calc_s_matrix:                             3.823     3.823   0.0% |
  inverse-cholesky:                          0.273     0.273   0.0% |
  projections:                              12.531    12.531   0.1% |
  rotate_psi_s:                              6.053     6.053   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.416    40.416   0.4% |
-------------------------------------------------------------------
Total:                                              9517.635 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 05:24:37 2023
