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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 02:50:10 2023
Arch:   x86_64
Pid:    81722
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: -7870601.771367

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.65 MiB
  Calculator: 459.91 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Pd    Au          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   PAu    Pd                   
              Pd    Pd       Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:51:39  -141.994231
iter:   2 02:52:11  -136.580883  -1.30  -1.20
iter:   3 02:52:44  -142.699929  -1.50  -1.25
iter:   4 02:53:17  -127.505929  -1.44  -1.22
iter:   5 02:53:44  -120.855062  -0.66  -1.32
iter:   6 02:54:11  -115.775993  -1.50  -1.63
iter:   7 02:54:37  -112.535379  -2.08  -1.77
iter:   8 02:55:04  -110.568142  -1.96  -1.82
iter:   9 02:55:31  -111.255691  -2.30  -1.95
iter:  10 02:55:58  -109.631358  -2.33  -1.96
iter:  11 02:56:25  -109.558127  -3.18  -2.15
iter:  12 02:56:52  -109.371024c -2.89  -2.16
iter:  13 02:57:19  -109.332305c -3.09  -2.27
iter:  14 02:57:46  -109.356087c -3.00  -2.29
iter:  15 02:58:13  -109.202848c -3.38  -2.34
iter:  16 02:58:40  -109.166185c -3.65  -2.47
iter:  17 02:59:20  -109.139144c -3.99  -2.57
iter:  18 02:59:56  -109.134436c -3.70  -2.69
iter:  19 03:00:25  -109.132260c -4.15  -2.82
iter:  20 03:00:53  -109.122932c -4.39  -2.96
iter:  21 03:01:20  -109.122720c -4.91  -3.23
iter:  22 03:01:48  -109.119799c -5.23  -3.29
iter:  23 03:02:15  -109.119161c -5.15  -3.53
iter:  24 03:02:43  -109.119189c -5.53  -3.59
iter:  25 03:03:10  -109.119206c -6.02  -3.70
iter:  26 03:03:38  -109.119668c -6.13  -3.75
iter:  27 03:04:06  -109.119425c -5.85  -3.79
iter:  28 03:04:33  -109.120013c -6.32  -3.76
iter:  29 03:05:01  -109.119602c -6.60  -3.97
iter:  30 03:05:29  -109.119743c -7.07  -4.23c
iter:  31 03:05:56  -109.119654c -6.90  -4.28c
iter:  32 03:06:24  -109.119700c -7.33  -4.41c
iter:  33 03:07:00  -109.119638c -7.40  -4.52c
iter:  34 03:07:30  -109.119819c -7.38  -4.53c
iter:  35 03:07:58  -109.119643c -7.85c -4.51c

Converged after 35 iterations.

Dipole moment: (-0.337696, 0.425227, -0.154901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.561121
Potential:      +17.509834
External:        +0.000000
XC:             +58.924488
Entropy (-ST):   -2.142746
Local:           -2.921471
--------------------------
Free energy:   -110.191016
Extrapolated:  -109.119643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56266    1.50020
  0   285     -0.54272    1.42179
  0   286     -0.48703    1.16974
  0   287     -0.46298    1.05111

  1   284     -0.53635    1.39526
  1   285     -0.50048    1.23425
  1   286     -0.48960    1.18221
  1   287     -0.46211    1.04680


Fermi level: -0.45275

No gap

Forces in eV/Ang:
  0 Pd    0.25856    0.08232    0.63124
  1 Pd    0.10571   -0.01183    0.47146
  2 Pd   -0.01331    0.08059    0.08208
  3 Pd   -0.03864    0.10527    0.10058
  4 Pd    0.00504    0.02292   -0.37559
  5 Pd   -0.02811    0.00408   -0.47803
  6 Pd   -0.06090    0.02622   -0.05634
  7 Pd    0.04611   -0.04517   -0.19571
  8 Pd   -0.14415    0.20843   -0.27307
  9 Pd   -0.20674   -0.03267   -0.18617
 10 Au    0.18777    0.18587    0.03675
 11 Au    0.07825   -0.23140   -0.34905
 12 Pd   -0.01241   -0.02525   -0.11604
 13 Pd    0.23001   -0.17730    0.09572
 14 Au   -0.29600    0.35228    0.06868
 15 Pd   -0.00560    0.00533   -0.07023
 16 Pd    0.40831    0.17125    0.22757
 17 Pd    0.11800   -0.24816    0.08139
 18 Pd   -0.01101    0.09930    0.13280
 19 Pd   -0.06141   -0.09687    0.28820
 20 Pd   -0.24038    0.08105    0.12256
 21 Pd    0.07648    0.02711    0.05678
 22 Au    0.14227    0.35086    0.44294
 23 Pd   -0.05704    0.01634   -0.34486
 24 Pd   -0.01779   -0.01994    0.30381
 25 Pd   -0.03495   -0.00944    0.13034
 26 Pd   -0.12095   -0.03893   -0.08721
 27 Pd   -0.00410   -0.18954   -0.34010
 28 Pd   -0.01814    0.00385    0.02769
 29 Pd   -0.15694   -0.08847   -0.21581
 30 Pd    0.28382   -0.11791   -0.12313
 31 Pd   -0.27492   -0.01866   -0.25313
 32 Pd   -0.15188    0.07101   -0.29880
 33 Au   -0.08594   -0.38111    0.02292
 34 Pd    0.36830    0.05767    0.06251
 35 Au   -0.04007    0.09471    0.44312
 36 Pd   -0.16042   -0.14231    0.09624
 37 Au   -0.06295   -0.16587   -0.10426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305503    0.008232   10.132138    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085051    2.197028   10.116160    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586069    4.038113   10.896447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788703    1.842370   10.898297    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280152    3.665978   11.669905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482005    1.465883   11.659661    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965806    3.299939   12.521055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181675    1.094589   12.507118    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675568    2.951792   13.318608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874477    0.729470   13.327297    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401008    2.583167   14.168814    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595224    0.343228   14.130234    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073238    2.195686   14.972760    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302649   -0.017730   14.993936    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762967    1.867071   15.810457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586840    4.030587   15.796566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525647    1.482599   16.645571    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291448    3.638870   16.630953    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175963    1.109035   17.455319    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965754    3.287630   17.470860    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871113    0.740843   18.273520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697631    2.933659   18.266942    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.601626    0.401455   19.124784    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376528    2.566214   19.046003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867533    4.394429   10.099395    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660648    6.593690   10.082048    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370137    6.224373   10.879518    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074069    5.842943   11.673454    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764914    5.495914   12.529458    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469121    5.120313   13.324333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205445    4.751000   14.152826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636652    6.592769   14.959051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854124    4.403524   14.954484    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373637    6.190154   15.805881    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111310    5.867665   16.629065    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762721    5.505000   17.486351    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468773    5.114929   18.270889    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170769    4.746204   19.070063    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:08:44  -126.232852  -1.30
iter:   2 03:09:19  -195.588702  -0.69  -1.59
iter:   3 03:09:52  -117.539493  -1.40  -1.24
iter:   4 03:10:26  -110.900214  -1.94  -1.86
iter:   5 03:10:59  -109.983317  -2.65  -2.22
iter:   6 03:11:33  -109.710341  -2.68  -2.34
iter:   7 03:12:07  -109.635305  -3.23  -2.35
iter:   8 03:12:41  -109.428463c -3.46  -2.44
iter:   9 03:13:19  -109.387881c -3.69  -2.67
iter:  10 03:13:54  -109.384891c -3.91  -2.86
iter:  11 03:14:40  -109.377289c -4.49  -2.94
iter:  12 03:15:25  -109.378479c -4.85  -3.04
iter:  13 03:16:11  -109.376294c -4.32  -3.07
iter:  14 03:16:51  -109.379813c -4.83  -3.13
iter:  15 03:17:31  -109.372696c -4.84  -3.21
iter:  16 03:18:08  -109.371640c -5.37  -3.36
iter:  17 03:18:36  -109.371439c -5.37  -3.54
iter:  18 03:19:04  -109.371805c -5.41  -3.56
iter:  19 03:19:32  -109.370970c -5.96  -3.80
iter:  20 03:20:00  -109.371491c -6.02  -3.91
iter:  21 03:20:29  -109.370972c -6.45  -3.97
iter:  22 03:20:57  -109.371224c -6.43  -4.06c
iter:  23 03:21:25  -109.371180c -6.67  -4.24c
iter:  24 03:21:53  -109.371315c -6.91  -4.35c
iter:  25 03:22:42  -109.371164c -7.20  -4.34c
iter:  26 03:23:10  -109.371341c -7.40c -4.40c

Converged after 26 iterations.

Dipole moment: (-0.628226, 0.367130, -0.150775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -185.612360
Potential:      +20.850701
External:        +0.000000
XC:             +59.393407
Entropy (-ST):   -2.139947
Local:           -2.933114
--------------------------
Free energy:   -110.441315
Extrapolated:  -109.371341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56381    1.47805
  0   285     -0.54858    1.41723
  0   286     -0.49271    1.16350
  0   287     -0.47026    1.05269

  1   284     -0.54485    1.40169
  1   285     -0.50517    1.22343
  1   286     -0.49020    1.15125
  1   287     -0.46629    1.03287


Fermi level: -0.45971

No gap

Forces in eV/Ang:
  0 Pd    0.18515    0.03672    0.30550
  1 Pd    0.09774    0.01503    0.22854
  2 Pd   -0.00121    0.04451   -0.04628
  3 Pd    0.01240    0.02907    0.03399
  4 Pd   -0.05517    0.00575   -0.23537
  5 Pd   -0.03274    0.05420   -0.21156
  6 Pd   -0.06172    0.00083    0.02576
  7 Pd   -0.11248    0.01646    0.11784
  8 Pd    0.00362   -0.07005   -0.03670
  9 Pd    0.00257    0.03184   -0.01009
 10 Au   -0.03919   -0.07007   -0.15242
 11 Au    0.02845    0.08570    0.01439
 12 Pd   -0.01888   -0.03282   -0.07195
 13 Pd   -0.04212    0.03614   -0.07477
 14 Au    0.08991   -0.09086   -0.03690
 15 Pd   -0.11981   -0.01351   -0.04535
 16 Pd   -0.05628   -0.14678   -0.09462
 17 Pd    0.17011    0.01555   -0.04644
 18 Pd    0.11434    0.00000    0.11106
 19 Pd    0.00620    0.00872    0.18492
 20 Pd   -0.02096   -0.03199    0.01530
 21 Pd   -0.02202   -0.00108    0.01516
 22 Au   -0.01235    0.02186    0.13680
 23 Pd   -0.00290    0.04986   -0.07076
 24 Pd    0.03031   -0.03509    0.15544
 25 Pd    0.05090   -0.07064    0.03677
 26 Pd   -0.08291   -0.00550   -0.14293
 27 Pd   -0.07680   -0.09596   -0.15735
 28 Pd   -0.07112    0.03514   -0.04181
 29 Pd    0.00153   -0.00449   -0.08902
 30 Pd    0.05877    0.01806   -0.08553
 31 Pd   -0.01711   -0.00796    0.01156
 32 Pd   -0.01925    0.01517    0.00883
 33 Au    0.07718    0.10177    0.02440
 34 Pd    0.06620    0.03196    0.08686
 35 Au   -0.00442    0.00344    0.19675
 36 Pd   -0.03087    0.03653    0.03987
 37 Au   -0.09245   -0.01850   -0.09765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334223    0.014643   10.184247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099502    2.198603   10.155125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585612    4.045443   10.892653    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789335    1.848371   10.904795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273488    3.667214   11.632313    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477333    1.472638   11.622632    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956815    3.300646   12.522921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168915    1.095569   12.517084    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672687    2.947992   13.307797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870022    0.732629   13.321762    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400523    2.578844   14.150931    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600526    0.348421   14.123950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070632    2.191071   14.961241    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302779   -0.017379   14.986955    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.767187    1.864033   15.807507    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571986    4.029050   15.789372    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528150    1.468511   16.639193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315077    3.635055   16.627124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189761    1.111326   17.472032    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965099    3.286467   17.500235    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862990    0.738781   18.278228    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696689    2.934152   18.270116    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.603391    0.412236   19.151816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374856    2.572719   19.029350    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870848    4.389657   10.125508    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666097    6.584792   10.089575    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357156    6.222799   10.859939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064536    5.826777   11.646270    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755756    5.500322   12.524958    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.465688    5.117721   13.308413    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.219216    4.750499   14.139473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.628205    6.591361   14.954632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848254    4.407027   14.948675    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381139    6.193868   15.809409    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127943    5.872923   16.641182    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.761253    5.507608   17.520754    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461277    5.116135   18.278009    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.157955    4.740104   19.055657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:23:52  -114.828002  -1.82
iter:   2 03:24:20  -149.442942  -1.20  -1.84
iter:   3 03:24:48  -113.120199  -1.85  -1.44
iter:   4 03:25:16  -109.793814  -2.36  -2.04
iter:   5 03:25:44  -109.551115  -3.14  -2.52
iter:   6 03:26:11  -109.492930  -3.37  -2.68
iter:   7 03:26:39  -109.473969c -4.18  -2.78
iter:   8 03:27:07  -109.483835c -4.05  -2.94
iter:   9 03:27:35  -109.457004c -4.17  -2.87
iter:  10 03:28:02  -109.460096c -4.92  -3.20
iter:  11 03:28:30  -109.453935c -4.99  -3.16
iter:  12 03:28:59  -109.453696c -5.31  -3.32
iter:  13 03:29:34  -109.452718c -5.03  -3.44
iter:  14 03:30:02  -109.452201c -5.51  -3.37
iter:  15 03:30:29  -109.452070c -5.63  -3.53
iter:  16 03:30:57  -109.451970c -5.74  -3.52
iter:  17 03:31:24  -109.451777c -6.10  -3.84
iter:  18 03:31:52  -109.452104c -5.93  -3.74
iter:  19 03:32:20  -109.451677c -6.52  -4.04c
iter:  20 03:32:47  -109.451951c -6.34  -4.09c
iter:  21 03:33:15  -109.451746c -6.90  -4.15c
iter:  22 03:33:42  -109.451734c -6.93  -4.27c
iter:  23 03:34:10  -109.451603c -6.88  -4.41c
iter:  24 03:34:37  -109.451797c -7.30  -4.39c
iter:  25 03:35:05  -109.451681c -7.18  -4.52c
iter:  26 03:35:32  -109.451788c -7.49c -4.64c

Converged after 26 iterations.

Dipole moment: (-0.787713, 0.075009, -0.116943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.855101
Potential:      +21.841302
External:        +0.000000
XC:             +59.536980
Entropy (-ST):   -2.124200
Local:           -2.912869
--------------------------
Free energy:   -110.513889
Extrapolated:  -109.451788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56831    1.45919
  0   285     -0.55863    1.42015
  0   286     -0.49882    1.14773
  0   287     -0.48066    1.05794

  1   284     -0.55256    1.39483
  1   285     -0.51498    1.22568
  1   286     -0.49930    1.15007
  1   287     -0.47192    1.01431


Fermi level: -0.46906

No gap

Forces in eV/Ang:
  0 Pd    0.11385    0.00137    0.01746
  1 Pd    0.06797   -0.01254    0.04342
  2 Pd    0.00022   -0.00700   -0.08873
  3 Pd    0.04260   -0.02070   -0.02226
  4 Pd   -0.07225    0.00793   -0.12476
  5 Pd   -0.05373    0.01902   -0.08765
  6 Pd   -0.01975   -0.00051    0.11168
  7 Pd   -0.06026    0.03119    0.18602
  8 Pd    0.01358   -0.03616    0.02225
  9 Pd    0.03964    0.00549    0.03932
 10 Au   -0.07070    0.05411   -0.07657
 11 Au   -0.01107    0.00219   -0.07543
 12 Pd    0.02171   -0.00712    0.03889
 13 Pd   -0.07550    0.03764   -0.02006
 14 Au    0.00025   -0.07043    0.00441
 15 Pd    0.01717    0.01845   -0.00982
 16 Pd   -0.03064   -0.05313   -0.06658
 17 Pd    0.00413    0.02238   -0.17265
 18 Pd    0.05699   -0.01953    0.03294
 19 Pd    0.09505   -0.01342    0.04790
 20 Pd    0.06942   -0.03727    0.00384
 21 Pd   -0.02219   -0.03409   -0.01156
 22 Au   -0.03846   -0.02159    0.02823
 23 Pd   -0.02288    0.01124   -0.03358
 24 Pd    0.04838   -0.05130    0.00286
 25 Pd    0.07024   -0.03139    0.00099
 26 Pd    0.00757    0.04229   -0.08547
 27 Pd   -0.17708   -0.02313   -0.00597
 28 Pd   -0.03616    0.01962    0.02859
 29 Pd    0.06301    0.04231    0.01578
 30 Pd   -0.09613    0.05070   -0.04340
 31 Pd    0.05025   -0.02135    0.07351
 32 Pd    0.02106   -0.03107    0.11419
 33 Au    0.03935    0.00658    0.01488
 34 Pd    0.00919    0.03061    0.03357
 35 Au    0.00000   -0.02261    0.08457
 36 Pd    0.00414    0.05137   -0.03768
 37 Au   -0.06619    0.05747    0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362608    0.017996   10.211924    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114959    2.197316   10.179935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585333    4.047960   10.880218    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794898    1.848845   10.905177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261418    3.668980   11.598031    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468095    1.477622   11.592423    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950312    3.301119   12.538089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156810    1.099633   12.543587    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671895    2.944117   13.303960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871510    0.734107   13.323062    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392884    2.586778   14.134719    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601756    0.347914   14.107579    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072528    2.188209   14.961188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295180   -0.014154   14.982881    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765348    1.857397   15.807853    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569071    4.031078   15.784737    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529481    1.458324   16.630506    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325213    3.633957   16.603284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202181    1.110597   17.483832    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977073    3.283146   17.520238    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866860    0.733920   18.281776    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694214    2.930005   18.270295    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600396    0.417032   19.170080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370524    2.576698   19.015087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878368    4.380807   10.138437    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677134    6.577322   10.093807    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352290    6.227547   10.840529    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037138    5.815858   11.632134    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747450    5.504564   12.527580    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471266    5.121557   13.302563    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214183    4.755871   14.127536    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.628970    6.587761   14.960205    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847348    4.404837   14.958766    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.388124    6.191750   15.812917    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139154    5.879563   16.650670    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760289    5.506520   17.549236    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457412    5.121917   18.276468    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.143794    4.743900   19.049587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:36:14  -110.480246  -2.12
iter:   2 03:36:42  -121.566693  -1.92  -2.21
iter:   3 03:37:09  -110.039773  -2.38  -1.72
iter:   4 03:37:37  -109.516120  -3.01  -2.40
iter:   5 03:38:04  -109.509904  -3.85  -2.97
iter:   6 03:38:32  -109.508362c -4.36  -3.02
iter:   7 03:38:59  -109.500315c -4.52  -3.07
iter:   8 03:39:26  -109.502514c -4.64  -3.26
iter:   9 03:39:54  -109.500368c -4.82  -3.31
iter:  10 03:40:21  -109.497675c -5.33  -3.32
iter:  11 03:40:49  -109.497253c -5.32  -3.53
iter:  12 03:41:16  -109.497076c -5.49  -3.67
iter:  13 03:41:44  -109.497382c -5.70  -3.76
iter:  14 03:42:11  -109.496985c -6.18  -3.99
iter:  15 03:42:39  -109.497428c -6.22  -4.02c
iter:  16 03:43:06  -109.496961c -6.47  -4.03c
iter:  17 03:43:34  -109.496960c -6.45  -4.18c
iter:  18 03:44:01  -109.496955c -6.96  -4.33c
iter:  19 03:44:29  -109.496954c -7.17  -4.41c
iter:  20 03:44:57  -109.497067c -7.05  -4.53c
iter:  21 03:45:24  -109.497000c -7.59c -4.74c

Converged after 21 iterations.

Dipole moment: (-1.003658, -0.179065, -0.085379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.123004
Potential:      +22.842881
External:        +0.000000
XC:             +59.745183
Entropy (-ST):   -2.107100
Local:           -2.908510
--------------------------
Free energy:   -110.550550
Extrapolated:  -109.497000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57448    1.44777
  0   285     -0.56900    1.42558
  0   286     -0.50626    1.13986
  0   287     -0.49140    1.06641

  1   284     -0.55852    1.38173
  1   285     -0.52657    1.23771
  1   286     -0.50845    1.15060
  1   287     -0.47657    0.99232


Fermi level: -0.47810

No gap

Forces in eV/Ang:
  0 Pd    0.06349   -0.01446   -0.05387
  1 Pd    0.03119   -0.04071   -0.00288
  2 Pd   -0.00685   -0.00864   -0.03848
  3 Pd    0.01449   -0.01988   -0.02419
  4 Pd   -0.04397   -0.03368   -0.04210
  5 Pd    0.01076   -0.00666   -0.01533
  6 Pd    0.00894    0.02157    0.07815
  7 Pd   -0.00948    0.00208    0.06809
  8 Pd    0.00236    0.03282    0.02989
  9 Pd    0.01304   -0.01701    0.02900
 10 Au   -0.06337    0.03871   -0.03898
 11 Au   -0.03155    0.03876   -0.03606
 12 Pd   -0.00908    0.00965    0.09332
 13 Pd   -0.04431   -0.00037    0.04080
 14 Au    0.03485   -0.05002    0.00606
 15 Pd    0.02521   -0.00120    0.02654
 16 Pd   -0.02231    0.00917   -0.03745
 17 Pd   -0.01109   -0.00068   -0.05963
 18 Pd    0.00571    0.00499   -0.01806
 19 Pd    0.01077    0.01173   -0.00063
 20 Pd    0.07321   -0.03433    0.00851
 21 Pd    0.02434   -0.03274   -0.02717
 22 Au   -0.01971   -0.01739   -0.03875
 23 Pd   -0.01333    0.00442   -0.05013
 24 Pd    0.01465   -0.01180   -0.01115
 25 Pd    0.02667    0.01491    0.02034
 26 Pd    0.01911    0.02801   -0.05397
 27 Pd   -0.05294   -0.00362    0.00280
 28 Pd   -0.01731   -0.00632    0.04936
 29 Pd    0.00576    0.04728   -0.00452
 30 Pd   -0.06687    0.02964    0.00549
 31 Pd    0.01776   -0.03483    0.06844
 32 Pd    0.00577    0.00198    0.10984
 33 Au    0.04020    0.02526   -0.00691
 34 Pd   -0.02619   -0.00139    0.00795
 35 Au    0.00371   -0.01299    0.01188
 36 Pd    0.02125    0.00374   -0.04923
 37 Au   -0.03192    0.02731   -0.02126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383094    0.017848   10.219838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125348    2.191348   10.192174    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584179    4.048573   10.871566    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798227    1.847274   10.903018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251413    3.664803   11.577643    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466762    1.478757   11.576555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948655    3.304510   12.552893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151057    1.100857   12.560214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671172    2.948114   13.304967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872425    0.732328   13.326146    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382582    2.594218   14.123050    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598499    0.353284   14.096566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071269    2.188217   14.972612    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287847   -0.014008   14.987164    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.769497    1.849452   15.808634    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569974    4.031186   15.786253    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528307    1.455935   16.623013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329586    3.632249   16.588938    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207725    1.111790   17.486702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981106    3.283572   17.529762    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876351    0.727857   18.284876    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697262    2.924500   18.267060    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.597591    0.418300   19.173931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367184    2.579196   19.001151    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882609    4.376340   10.144416    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684148    6.576484   10.099174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351728    6.232326   10.825316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021862    5.809964   11.624408    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741729    5.505255   12.534755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472394    5.128584   13.297663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206246    4.760907   14.123319    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629621    6.581672   14.969868    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846654    4.405327   14.975078    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.396248    6.194102   15.813299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141503    5.881816   16.655875    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760263    5.505076   17.563731    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458004    5.123481   18.270337    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.133967    4.747313   19.042815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:46:06  -109.747146  -2.48
iter:   2 03:46:34  -112.496033  -2.54  -2.50
iter:   3 03:47:02  -109.591391  -2.93  -2.00
iter:   4 03:47:29  -109.521201  -3.69  -2.78
iter:   5 03:47:57  -109.519739c -4.39  -3.18
iter:   6 03:48:25  -109.517929c -4.78  -3.20
iter:   7 03:48:52  -109.517011c -4.66  -3.36
iter:   8 03:49:20  -109.517202c -5.18  -3.51
iter:   9 03:49:48  -109.516167c -5.53  -3.66
iter:  10 03:50:15  -109.516645c -5.47  -3.67
iter:  11 03:50:43  -109.515976c -5.81  -3.82
iter:  12 03:51:10  -109.515935c -6.02  -3.95
iter:  13 03:51:38  -109.515866c -6.30  -4.08c
iter:  14 03:52:06  -109.515679c -6.38  -4.19c
iter:  15 03:52:33  -109.515893c -6.88  -4.23c
iter:  16 03:53:01  -109.515756c -6.93  -4.27c
iter:  17 03:53:29  -109.515836c -7.26  -4.33c
iter:  18 03:54:01  -109.515820c -7.24  -4.38c
iter:  19 03:54:39  -109.515831c -7.42c -4.45c

Converged after 19 iterations.

Dipole moment: (-0.941101, -0.227171, -0.076568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.460801
Potential:      +23.106241
External:        +0.000000
XC:             +59.782623
Entropy (-ST):   -2.097963
Local:           -2.894913
--------------------------
Free energy:   -110.564812
Extrapolated:  -109.515831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57903    1.44525
  0   285     -0.57565    1.43163
  0   286     -0.51133    1.13934
  0   287     -0.49779    1.07243

  1   284     -0.56181    1.37365
  1   285     -0.53302    1.24374
  1   286     -0.51342    1.14958
  1   287     -0.47904    0.97883


Fermi level: -0.48327

No gap

Forces in eV/Ang:
  0 Pd    0.00677   -0.01936   -0.05142
  1 Pd    0.00664   -0.01871   -0.00157
  2 Pd   -0.00985   -0.00532    0.00507
  3 Pd    0.00575    0.00386    0.00791
  4 Pd    0.00876   -0.02437    0.01235
  5 Pd    0.03195   -0.02386    0.01309
  6 Pd   -0.00099    0.00214    0.02573
  7 Pd    0.01736   -0.00588    0.00448
  8 Pd   -0.02543    0.04249    0.00299
  9 Pd   -0.02376    0.01092    0.01967
 10 Au   -0.00092    0.01214   -0.01344
 11 Au   -0.00759    0.02068   -0.03566
 12 Pd   -0.00480   -0.00701    0.03728
 13 Pd   -0.01595   -0.00378    0.02320
 14 Au   -0.01181    0.00057   -0.00357
 15 Pd    0.02422    0.00847    0.01423
 16 Pd    0.01202    0.02463   -0.02497
 17 Pd   -0.02603    0.00095    0.00274
 18 Pd   -0.00465   -0.00595   -0.00935
 19 Pd   -0.00201   -0.01130   -0.00947
 20 Pd    0.01309   -0.00042    0.00413
 21 Pd    0.00757   -0.00221   -0.01130
 22 Au    0.00868   -0.00322   -0.03601
 23 Pd    0.00460   -0.00760   -0.01645
 24 Pd   -0.01036    0.00584    0.00161
 25 Pd    0.00056    0.01301    0.03145
 26 Pd    0.02789   -0.00447   -0.01285
 27 Pd    0.02177    0.00708    0.00823
 28 Pd   -0.01271   -0.00382    0.03217
 29 Pd   -0.01009    0.03040   -0.01835
 30 Pd   -0.02131    0.00118   -0.00351
 31 Pd    0.00267   -0.00729    0.02887
 32 Pd   -0.01152   -0.01213    0.05680
 33 Au    0.01336   -0.00232   -0.03340
 34 Pd   -0.01963    0.00109    0.00157
 35 Au    0.00052    0.00379   -0.00423
 36 Pd    0.00721   -0.01733   -0.02448
 37 Au   -0.00140    0.00184   -0.00466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387053    0.015591   10.215229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127796    2.188432   10.193956    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582875    4.048073   10.870692    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799496    1.847508   10.903676    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250890    3.661442   11.575856    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470156    1.476264   11.575630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948136    3.305147   12.558155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151908    1.100473   12.563741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668193    2.953206   13.305557    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869953    0.733548   13.329050    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380822    2.596405   14.119379    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597218    0.356754   14.091021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070574    2.187280   14.978369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284599   -0.014117   14.990094    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768998    1.847908   15.808170    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572677    4.032225   15.788001    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529115    1.457900   16.618551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327436    3.632415   16.586849    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208339    1.111103   17.486277    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981699    3.282311   17.530276    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879317    0.726840   18.285719    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698342    2.923464   18.265311    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598058    0.417865   19.170336    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367290    2.578755   18.997440    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882125    4.376257   10.145595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685428    6.577636   10.103582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354835    6.232496   10.821368    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021875    5.809871   11.624201    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739235    5.505043   12.539381    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471620    5.133197   13.294821    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202482    4.761918   14.122089    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.630280    6.580011   14.974846    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845298    4.403843   14.984307    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.399184    6.194623   15.809473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139458    5.882368   16.656994    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760332    5.505243   17.565518    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458944    5.121951   18.266645    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.132205    4.748156   19.041249    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:55:39  -109.642681  -3.33
iter:   2 03:56:14  -112.470295  -2.67  -2.60
iter:   3 03:56:41  -109.562132  -3.12  -2.00
iter:   4 03:57:09  -109.522592  -4.05  -2.96
iter:   5 03:57:37  -109.520434c -4.80  -3.52
iter:   6 03:58:12  -109.520385c -5.46  -3.58
iter:   7 03:58:47  -109.520433c -5.48  -3.79
iter:   8 03:59:20  -109.520335c -6.09  -4.00
iter:   9 03:59:55  -109.520700c -6.09  -4.09c
iter:  10 04:00:30  -109.520234c -6.44  -4.04c
iter:  11 04:01:05  -109.520208c -6.86  -4.32c
iter:  12 04:01:40  -109.520203c -6.95  -4.40c
iter:  13 04:02:16  -109.520094c -7.16  -4.37c
iter:  14 04:02:50  -109.520105c -7.32  -4.71c
iter:  15 04:03:26  -109.520082c -7.66c -4.88c

Converged after 15 iterations.

Dipole moment: (-0.982804, -0.149377, -0.084825) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.061445
Potential:      +22.757674
External:        +0.000000
XC:             +59.733646
Entropy (-ST):   -2.097562
Local:           -2.901175
--------------------------
Free energy:   -110.568863
Extrapolated:  -109.520082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57993    1.44879
  0   285     -0.57595    1.43273
  0   286     -0.51128    1.13903
  0   287     -0.49804    1.07360

  1   284     -0.56135    1.37161
  1   285     -0.53334    1.24514
  1   286     -0.51304    1.14766
  1   287     -0.47850    0.97602


Fermi level: -0.48330

No gap

Forces in eV/Ang:
  0 Pd    0.00639   -0.01184   -0.01761
  1 Pd    0.00814   -0.01248    0.00975
  2 Pd    0.00317   -0.00344    0.00258
  3 Pd    0.01493   -0.00203    0.01378
  4 Pd    0.00167   -0.00691   -0.00316
  5 Pd    0.01422   -0.00751   -0.00865
  6 Pd   -0.00815    0.00125    0.01733
  7 Pd    0.00551   -0.01279   -0.00623
  8 Pd   -0.00541    0.02585    0.00553
  9 Pd   -0.00848    0.00445    0.00831
 10 Au    0.00073    0.01413   -0.00830
 11 Au   -0.00717    0.01690   -0.02480
 12 Pd   -0.02120   -0.00248    0.02452
 13 Pd   -0.00699   -0.00902    0.01870
 14 Au    0.00516    0.00540    0.00288
 15 Pd    0.00707    0.00297   -0.00211
 16 Pd   -0.00007    0.01314   -0.01674
 17 Pd   -0.00679    0.00297    0.00072
 18 Pd   -0.00488   -0.00607    0.00336
 19 Pd   -0.00585   -0.00387    0.00528
 20 Pd    0.01201   -0.00740    0.00514
 21 Pd    0.00397   -0.00394   -0.01053
 22 Au    0.00885   -0.00031   -0.03394
 23 Pd    0.00283   -0.01287   -0.01789
 24 Pd   -0.00153   -0.00194    0.01226
 25 Pd    0.01274    0.00103    0.03036
 26 Pd    0.01050   -0.00695   -0.01860
 27 Pd    0.01368    0.00214   -0.00327
 28 Pd   -0.01177    0.00025    0.03194
 29 Pd   -0.00915    0.01476   -0.02177
 30 Pd   -0.00622    0.00313   -0.00232
 31 Pd   -0.00774   -0.01106    0.02187
 32 Pd   -0.01720    0.00562    0.03691
 33 Au    0.00473    0.00700   -0.02327
 34 Pd   -0.00809    0.00365    0.00763
 35 Au   -0.00276    0.00333    0.00348
 36 Pd    0.00193   -0.00330   -0.02203
 37 Au    0.00666   -0.00230   -0.00826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.394580    0.011301   10.206466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132450    2.182888   10.197344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580398    4.047121   10.869032    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801907    1.847953   10.904929    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249896    3.655055   11.572458    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476608    1.471527   11.573871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947148    3.306359   12.568156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153524    1.099744   12.570447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662531    2.962885   13.306681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.865255    0.735866   13.334569    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377478    2.600564   14.112401    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594782    0.363350   14.080482    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069253    2.185498   14.989314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278424   -0.014325   14.995664    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768048    1.844974   15.807290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577816    4.034200   15.791324    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530651    1.461635   16.610070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323347    3.632732   16.582877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209507    1.109797   17.485470    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982826    3.279915   17.531253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884954    0.724908   18.287322    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700395    2.921496   18.261987    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598946    0.417038   19.163502    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367491    2.577915   18.990387    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881205    4.376099   10.147836    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687861    6.579824   10.111962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360742    6.232818   10.813863    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021898    5.809694   11.623808    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734495    5.504642   12.548175    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470148    5.141966   13.289418    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195326    4.763839   14.119750    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631532    6.576853   14.984309    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842721    4.401023   15.001850    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404766    6.195615   15.802202    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135570    5.883418   16.659120    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760462    5.505560   17.568915    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460733    5.119042   18.259627    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.128857    4.749759   19.038271    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:04:19  -109.977925  -2.78
iter:   2 04:04:54  -117.936963  -2.12  -2.33
iter:   3 04:05:30  -109.870563  -2.65  -1.78
iter:   4 04:06:06  -109.538476  -3.38  -2.50
iter:   5 04:06:41  -109.524748  -4.11  -3.16
iter:   6 04:07:17  -109.524388c -4.99  -3.31
iter:   7 04:07:52  -109.524561c -5.11  -3.43
iter:   8 04:08:29  -109.523295c -5.21  -3.58
iter:   9 04:09:05  -109.523582c -5.63  -3.74
iter:  10 04:09:41  -109.523046c -5.67  -3.86
iter:  11 04:10:17  -109.523120c -6.09  -3.99
iter:  12 04:10:53  -109.522899c -6.22  -3.98
iter:  13 04:11:29  -109.522381c -6.42  -4.05c
iter:  14 04:12:07  -109.522683c -6.90  -4.26c
iter:  15 04:12:43  -109.522511c -6.80  -4.28c
iter:  16 04:13:19  -109.522587c -6.98  -4.56c
iter:  17 04:13:55  -109.522585c -7.54c -4.68c

Converged after 17 iterations.

Dipole moment: (-1.059451, 0.000952, -0.101072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.484688
Potential:      +22.258385
External:        +0.000000
XC:             +59.648694
Entropy (-ST):   -2.096386
Local:           -2.896783
--------------------------
Free energy:   -110.570778
Extrapolated:  -109.522585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58217    1.45602
  0   285     -0.57684    1.43466
  0   286     -0.51164    1.13876
  0   287     -0.49886    1.07560

  1   284     -0.56090    1.36787
  1   285     -0.53438    1.24804
  1   286     -0.51264    1.14362
  1   287     -0.47783    0.97061


Fermi level: -0.48371

No gap

Forces in eV/Ang:
  0 Pd   -0.00130   -0.00042    0.03871
  1 Pd    0.00284    0.00552    0.02236
  2 Pd    0.02036    0.00286    0.01772
  3 Pd    0.01789   -0.00184    0.03289
  4 Pd    0.01330    0.02473   -0.00839
  5 Pd   -0.00461    0.01354   -0.03154
  6 Pd   -0.02327   -0.00096   -0.01430
  7 Pd   -0.01172   -0.02651   -0.04143
  8 Pd    0.02331   -0.00362    0.00999
  9 Pd    0.00782    0.00063   -0.01342
 10 Au    0.01160    0.01223    0.00368
 11 Au   -0.00155    0.00749   -0.00288
 12 Pd   -0.04638    0.00299   -0.01731
 13 Pd    0.02093   -0.02103   -0.00353
 14 Au    0.02986    0.02006    0.00841
 15 Pd   -0.02754   -0.00750   -0.04174
 16 Pd   -0.01200   -0.00345   -0.00019
 17 Pd    0.02906    0.00114    0.01053
 18 Pd   -0.01178   -0.00422    0.02556
 19 Pd   -0.02324    0.00394    0.02984
 20 Pd   -0.00952   -0.00492    0.00183
 21 Pd   -0.00561    0.00295   -0.00435
 22 Au    0.01409    0.00730   -0.02155
 23 Pd    0.00859   -0.01723    0.00023
 24 Pd    0.00167   -0.00718    0.02906
 25 Pd    0.01281   -0.01853    0.02561
 26 Pd   -0.01581   -0.02018   -0.00573
 27 Pd    0.02574   -0.00400   -0.01557
 28 Pd   -0.01229    0.01007    0.02171
 29 Pd   -0.01085   -0.01961   -0.02312
 30 Pd    0.03803   -0.00389   -0.00642
 31 Pd   -0.02928   -0.00956   -0.01221
 32 Pd   -0.02728    0.03314   -0.02633
 33 Au   -0.01513    0.02210   -0.01278
 34 Pd    0.01382    0.00314    0.00979
 35 Au   -0.01110    0.00389    0.01612
 36 Pd   -0.00597    0.01289   -0.00065
 37 Au    0.02197   -0.01892   -0.00016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.395369    0.011366   10.210301    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133157    2.183256   10.199871    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581963    4.047400   10.870037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803489    1.847836   10.907505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250575    3.657058   11.570717    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475931    1.472678   11.570403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945145    3.306290   12.567566    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152342    1.097804   12.568012    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664231    2.962637   13.307249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.865820    0.735941   13.333532    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378249    2.602000   14.112309    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594712    0.363672   14.079439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065761    2.185643   14.987998    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279904   -0.015944   14.995360    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.769996    1.846572   15.808033    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575760    4.033738   15.787930    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530032    1.461262   16.609937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325756    3.632674   16.582862    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208900    1.109457   17.487808    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981482    3.280012   17.534170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884278    0.724436   18.287619    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699899    2.921592   18.261664    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600010    0.417890   19.162494    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367983    2.576648   18.989859    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881567    4.375242   10.150473    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689195    6.578188   10.114117    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359426    6.231414   10.812867    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022955    5.809045   11.622181    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733314    5.505546   12.550037    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469473    5.140567   13.287450    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198101    4.763666   14.118852    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629220    6.575995   14.983456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840532    4.403487   15.000067    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.403695    6.196921   15.801294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137119    5.883906   16.660141    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759551    5.505857   17.571141    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460097    5.120159   18.259497    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.130143    4.748404   19.038160    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:14:38  -109.638236  -3.71
iter:   2 04:15:06  -111.941878  -2.82  -2.67
iter:   3 04:15:34  -109.537704  -3.23  -2.02
iter:   4 04:16:03  -109.525972  -4.26  -3.13
iter:   5 04:16:31  -109.526137c -5.03  -3.63
iter:   6 04:16:59  -109.525448c -5.70  -3.71
iter:   7 04:17:27  -109.524998c -5.89  -3.87
iter:   8 04:17:55  -109.524947c -6.31  -4.07c
iter:   9 04:18:24  -109.524767c -6.56  -4.18c
iter:  10 04:18:52  -109.525144c -6.67  -4.30c
iter:  11 04:19:20  -109.524827c -6.92  -4.25c
iter:  12 04:19:48  -109.524855c -7.30  -4.40c
iter:  13 04:20:16  -109.524926c -7.40c -4.57c

Converged after 13 iterations.

Dipole moment: (-1.027021, 0.049369, -0.107555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.425071
Potential:      +22.223593
External:        +0.000000
XC:             +59.638970
Entropy (-ST):   -2.095277
Local:           -2.914780
--------------------------
Free energy:   -110.572564
Extrapolated:  -109.524926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58228    1.45485
  0   285     -0.57729    1.43482
  0   286     -0.51176    1.13731
  0   287     -0.49931    1.07580

  1   284     -0.56137    1.36810
  1   285     -0.53452    1.24679
  1   286     -0.51305    1.14361
  1   287     -0.47818    0.97029


Fermi level: -0.48412

No gap

Forces in eV/Ang:
  0 Pd   -0.00016   -0.00628   -0.00174
  1 Pd    0.00727   -0.00332    0.00118
  2 Pd    0.00401   -0.00311    0.00462
  3 Pd    0.00512    0.00128    0.01614
  4 Pd    0.01053    0.00951   -0.00149
  5 Pd    0.00471    0.00395   -0.01545
  6 Pd   -0.00162   -0.01142    0.00111
  7 Pd   -0.00838   -0.00446   -0.00633
  8 Pd   -0.00083   -0.00122    0.00316
  9 Pd    0.00056    0.00909    0.01156
 10 Au    0.01085   -0.00512   -0.00472
 11 Au    0.00812   -0.00015   -0.00698
 12 Pd   -0.00180   -0.00872   -0.00420
 13 Pd   -0.00843    0.00931   -0.00325
 14 Au   -0.01527    0.01265   -0.00361
 15 Pd   -0.00718    0.01111   -0.00957
 16 Pd   -0.00143    0.00234   -0.01211
 17 Pd   -0.00213    0.01319    0.00554
 18 Pd   -0.00392   -0.00263    0.01091
 19 Pd   -0.00247   -0.00557    0.00854
 20 Pd   -0.00434   -0.00456   -0.00183
 21 Pd    0.00041    0.00908   -0.00076
 22 Au    0.00705   -0.00619   -0.01055
 23 Pd    0.00320   -0.00142    0.00172
 24 Pd    0.00875   -0.00848    0.01280
 25 Pd    0.00217   -0.01026    0.00606
 26 Pd    0.00454   -0.00811   -0.00468
 27 Pd    0.00264    0.00443   -0.00252
 28 Pd   -0.00050   -0.00437    0.00671
 29 Pd    0.00192    0.00459   -0.00738
 30 Pd   -0.00130    0.01246    0.00105
 31 Pd   -0.00146    0.01061    0.00238
 32 Pd   -0.01292   -0.00675    0.00086
 33 Au   -0.01071    0.00194   -0.01678
 34 Pd   -0.00526    0.00286    0.00491
 35 Au   -0.00220   -0.00401    0.01169
 36 Pd    0.00574    0.00264   -0.00645
 37 Au    0.00562   -0.00585    0.00871

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.671    18.670   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.575    76.575   1.4% ||
Hamiltonian:                                13.973     0.064   0.0% |
 Atomic:                                     3.987     2.831   0.1% |
  XC Correction:                             1.156     1.156   0.0% |
 Calculate atomic Hamiltonians:              5.357     5.357   0.1% |
 Communicate:                                0.358     0.358   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.164     4.164   0.1% |
LCAO initialization:                        48.111     0.376   0.0% |
 LCAO eigensolver:                           4.148     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.254     0.254   0.0% |
  Potential matrix:                          3.816     3.816   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              42.549    42.549   0.8% |
 Set positions (LCAO WFS):                   1.037     0.221   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.538     0.538   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.413     0.413   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5225.077   254.170   4.7% |-|
 Davidson:                                4316.347   938.431  17.3% |------|
  Apply H:                                 395.328   385.977   7.1% |--|
   HMM T:                                    9.351     9.351   0.2% |
  Subspace diag:                           740.366     0.036   0.0% |
   calc_h_matrix:                          522.150   124.589   2.3% ||
    Apply H:                               397.561   387.822   7.2% |--|
     HMM T:                                  9.739     9.739   0.2% |
   diagonalize:                             15.519    15.519   0.3% |
   rotate_psi:                             202.661   202.661   3.7% ||
  calc. matrices:                         1556.576   774.282  14.3% |-----|
   Apply H:                                782.294   763.604  14.1% |-----|
    HMM T:                                  18.690    18.690   0.3% |
  diagonalize:                             285.386   285.386   5.3% |-|
  rotate_psi:                              400.261   400.261   7.4% |--|
 Density:                                  372.681     0.006   0.0% |
  Atomic density matrices:                   3.178     3.178   0.1% |
  Mix:                                     148.660   148.660   2.7% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          220.721   220.715   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              263.819     1.415   0.0% |
  Atomic:                                   51.714    28.292   0.5% |
   XC Correction:                           23.422    23.422   0.4% |
  Calculate atomic Hamiltonians:           113.803   113.803   2.1% ||
  Communicate:                               6.481     6.481   0.1% |
  Poisson:                                   0.902     0.902   0.0% |
  XC 3D grid:                               89.505    89.505   1.7% ||
 Orthonormalize:                            18.060     0.003   0.0% |
  calc_s_matrix:                             2.772     2.772   0.1% |
  inverse-cholesky:                          0.324     0.324   0.0% |
  projections:                              10.195    10.195   0.2% |
  rotate_psi_s:                              4.766     4.766   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.468    32.468   0.6% |
-------------------------------------------------------------------
Total:                                              5415.316 100.0%

Memory usage: 900.97 MiB
Date: Mon Mar 27 04:20:25 2023
