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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 05:01:16 2023
Arch:   x86_64
Pid:    60292
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: -8387214.729386

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: 174.24 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:03:03  -144.613262
iter:   2 05:03:43  -135.529360  -1.33  -1.21
iter:   3 05:04:24  -145.989551  -1.41  -1.26
iter:   4 05:05:05  -136.747197  -1.20  -1.23
iter:   5 05:05:46  -124.999321  -0.65  -1.31
iter:   6 05:06:29  -117.343047  -1.66  -1.69
iter:   7 05:07:12  -113.849699  -2.02  -1.79
iter:   8 05:07:55  -112.744507  -2.21  -1.83
iter:   9 05:08:39  -116.913366  -2.02  -1.93
iter:  10 05:09:21  -112.041581  -2.63  -1.82
iter:  11 05:10:04  -112.253713  -2.79  -2.09
iter:  12 05:10:48  -111.921719  -3.00  -2.12
iter:  13 05:11:30  -111.829409  -3.34  -2.18
iter:  14 05:12:13  -111.754723c -3.10  -2.25
iter:  15 05:12:56  -111.749778c -3.07  -2.40
iter:  16 05:13:39  -111.693614c -3.77  -2.52
iter:  17 05:14:22  -111.665880c -3.92  -2.61
iter:  18 05:15:05  -111.651458c -4.05  -2.75
iter:  19 05:15:48  -111.635553c -3.99  -2.75
iter:  20 05:16:30  -111.632563c -4.33  -2.98
iter:  21 05:17:12  -111.633112c -4.89  -3.04
iter:  22 05:17:55  -111.632060c -4.51  -3.07
iter:  23 05:18:38  -111.631548c -5.29  -3.25
iter:  24 05:19:20  -111.642872c -4.84  -3.32
iter:  25 05:20:02  -111.631699c -5.46  -3.14
iter:  26 05:20:45  -111.631435c -5.45  -3.53
iter:  27 05:21:27  -111.631231c -6.01  -3.81
iter:  28 05:22:10  -111.631092c -6.10  -3.96
iter:  29 05:22:53  -111.631226c -6.39  -4.10c
iter:  30 05:23:36  -111.630933c -6.82  -4.15c
iter:  31 05:24:19  -111.631199c -7.33  -4.06c
iter:  32 05:25:01  -111.631160c -7.07  -4.21c
iter:  33 05:25:44  -111.631215c -7.30  -4.28c
iter:  34 05:26:28  -111.631244c -7.32  -4.35c
iter:  35 05:27:12  -111.631239c -7.04  -4.37c
iter:  36 05:27:56  -111.631125c -7.61c -4.63c

Converged after 36 iterations.

Dipole moment: (0.204363, 0.008720, -0.067165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -181.443039
Potential:      +17.772337
External:        +0.000000
XC:             +55.937451
Entropy (-ST):   -2.173600
Local:           -2.811074
--------------------------
Free energy:   -112.717925
Extrapolated:  -111.631125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40307    1.43661
  0   291     -0.35937    1.24444
  0   292     -0.33322    1.11821
  0   293     -0.30993    1.00233

  1   290     -0.36996    1.29358
  1   291     -0.34954    1.19774
  1   292     -0.34141    1.15838
  1   293     -0.31661    1.03569


Fermi level: -0.30947

No gap

Forces in eV/Ang:
  0 Pd    0.24591    0.04346    0.59593
  1 Pd    0.01853   -0.15959    0.18943
  2 Pd   -0.01863    0.16516    0.03159
  3 Au    0.25868   -0.17310   -0.52144
  4 Au   -0.28361    0.03898   -0.66203
  5 Pd   -0.01143   -0.14145   -0.19464
  6 Au   -0.11340    0.03528   -0.13127
  7 Pd   -0.10931   -0.21718   -0.17846
  8 Pd    0.34541   -0.06339   -0.17336
  9 Pd    0.00472   -0.34120    0.09438
 10 Pd    0.00289   -0.02216    0.07601
 11 Pd   -0.03276   -0.09155   -0.06863
 12 Pd   -0.25127   -0.08044    0.11760
 13 Au   -0.08716    0.24673   -0.06969
 14 Au   -0.08741   -0.40811    0.10001
 15 Au    0.34971    0.17918    0.08615
 16 Pd    0.12992   -0.06237    0.16824
 17 Pd    0.21369   -0.03942    0.10735
 18 Pd    0.21737    0.25103    0.27921
 19 Pd   -0.14898   -0.01496    0.45833
 20 Pd    0.02193   -0.06986    0.09247
 21 Pd   -0.00755   -0.08020    0.18803
 22 Pd   -0.15203    0.03044   -0.11739
 23 Pd    0.00396    0.10710   -0.26343
 24 Pd    0.03531    0.21671    0.06135
 25 Pd   -0.15031   -0.12644    0.08771
 26 Pd   -0.02783    0.07923    0.02110
 27 Pd   -0.13341    0.17297   -0.45624
 28 Pd    0.23639    0.12926   -0.24422
 29 Pd   -0.00598    0.12290   -0.06831
 30 Pd   -0.29379    0.11510    0.25040
 31 Pd    0.11079    0.15640   -0.02820
 32 Au   -0.16582    0.12395    0.09101
 33 Pd    0.12379   -0.02196    0.00398
 34 Pd   -0.14613   -0.11226    0.17600
 35 Pd    0.08560    0.11592    0.44522
 36 Pd    0.09096    0.00070    0.00444
 37 Pd   -0.17716   -0.08515   -0.41365
 38 Au   -0.08602   -0.02140   -0.16083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304239    0.004346   10.128607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076333    2.182253   10.087957    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585536    4.046571   10.891398    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818436    1.814533   10.836095    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251287    3.667584   11.641262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483673    1.451330   11.688000    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960557    3.300846   12.513562    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166134    1.077388   12.508843    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724524    2.924610   13.328578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895623    0.698618   13.355353    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382521    2.562365   14.172741    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584123    0.357214   14.158277    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049353    2.190168   14.996124    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270932    0.024673   14.977396    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783826    1.791033   15.813591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.622370    4.047973   15.812205    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497808    1.459237   16.639639    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301017    3.659745   16.633550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198801    1.124209   17.469962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956999    3.295821   17.487873    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897344    0.725751   18.270513    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689228    2.922929   18.280068    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572197    0.369412   19.068751    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382628    2.575290   19.054148    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872844    4.418094   10.075149    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649114    6.581991   10.077785    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379449    6.236190   10.890349    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061140    5.879195   11.661841    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.790368    5.508455   12.502267    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484217    5.141450   13.339084    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147685    4.774302   14.190180    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675224    6.610275   14.981545    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852730    4.408818   14.993466    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394611    6.226070   15.803988    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059868    5.850672   16.640415    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775289    5.507122   17.486562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493911    5.129231   18.261710    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159348    4.754277   19.039126    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963295    6.958863   19.064408    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:29:11  -117.624958  -1.40
iter:   2 05:29:57  -125.277226  -1.51  -1.85
iter:   3 05:30:44  -116.987870  -1.80  -1.70
iter:   4 05:31:31  -112.637201  -2.54  -1.90
iter:   5 05:32:18  -112.227560  -2.76  -2.30
iter:   6 05:33:05  -111.974574  -3.29  -2.38
iter:   7 05:33:52  -111.924893  -3.29  -2.63
iter:   8 05:34:38  -111.930069c -3.78  -2.78
iter:   9 05:35:24  -111.900433c -4.00  -2.74
iter:  10 05:36:10  -111.896217c -4.59  -2.98
iter:  11 05:36:57  -111.893942c -4.59  -3.04
iter:  12 05:37:43  -111.892891c -4.56  -3.20
iter:  13 05:38:29  -111.892964c -5.04  -3.29
iter:  14 05:39:16  -111.892345c -5.38  -3.43
iter:  15 05:40:02  -111.892468c -5.24  -3.54
iter:  16 05:40:48  -111.893046c -5.43  -3.44
iter:  17 05:41:34  -111.891703c -5.54  -3.65
iter:  18 05:42:21  -111.891794c -6.18  -3.85
iter:  19 05:43:06  -111.891527c -6.22  -3.88
iter:  20 05:43:53  -111.891694c -6.37  -3.96
iter:  21 05:44:39  -111.891624c -6.51  -4.07c
iter:  22 05:45:23  -111.891294c -6.63  -4.12c
iter:  23 05:46:10  -111.891581c -6.65  -3.89
iter:  24 05:46:50  -111.891550c -6.80  -4.32c
iter:  25 05:47:33  -111.891559c -7.04  -4.59c
iter:  26 05:48:16  -111.891615c -7.39  -4.75c
iter:  27 05:48:58  -111.891574c -7.81c -4.88c

Converged after 27 iterations.

Dipole moment: (-0.287536, -1.533398, 0.121961) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -185.355916
Potential:      +20.920515
External:        +0.000000
XC:             +56.440151
Entropy (-ST):   -2.167111
Local:           -2.812767
--------------------------
Free energy:   -112.975129
Extrapolated:  -111.891574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40567    1.42314
  0   291     -0.36463    1.24145
  0   292     -0.33935    1.11931
  0   293     -0.31935    1.01989

  1   290     -0.37557    1.29223
  1   291     -0.35729    1.20658
  1   292     -0.34380    1.14119
  1   293     -0.31999    1.02307


Fermi level: -0.31537

No gap

Forces in eV/Ang:
  0 Pd    0.13711    0.03784    0.18088
  1 Pd    0.09936   -0.08866    0.08885
  2 Pd   -0.05445    0.04207   -0.06085
  3 Au    0.06351   -0.04476   -0.24972
  4 Au   -0.07145   -0.01296   -0.29464
  5 Pd   -0.03407   -0.00078   -0.14261
  6 Au   -0.02692    0.00081    0.05734
  7 Pd   -0.02238    0.09811    0.07347
  8 Pd   -0.00478   -0.04303   -0.00531
  9 Pd    0.00973    0.10599   -0.09005
 10 Pd    0.01843    0.05948   -0.10132
 11 Pd    0.02811    0.00220   -0.04035
 12 Pd    0.00560    0.05857   -0.02292
 13 Au   -0.02654   -0.08406    0.00993
 14 Au    0.05205    0.21002    0.00384
 15 Au   -0.10991   -0.04257    0.04413
 16 Pd    0.03389    0.00076    0.04607
 17 Pd    0.08049   -0.07340   -0.03222
 18 Pd    0.14580    0.02189    0.15924
 19 Pd    0.11620   -0.01454    0.24354
 20 Pd    0.01252   -0.05701    0.13085
 21 Pd   -0.04155   -0.01298    0.02051
 22 Pd   -0.09595    0.05727   -0.01742
 23 Pd   -0.02978    0.04505   -0.09704
 24 Pd    0.01515   -0.01633    0.02725
 25 Pd    0.07915   -0.00875   -0.03061
 26 Pd   -0.05792    0.07334   -0.06822
 27 Pd   -0.16035   -0.09399   -0.06471
 28 Pd   -0.05896   -0.04808    0.08392
 29 Pd    0.05297   -0.03250   -0.01170
 30 Pd   -0.08581   -0.00426   -0.08830
 31 Pd   -0.13399   -0.09765    0.08261
 32 Au    0.07940   -0.05126    0.07120
 33 Pd    0.08866   -0.00170    0.03035
 34 Pd    0.07463    0.01900   -0.00369
 35 Pd    0.07685   -0.01818    0.18486
 36 Pd    0.00598    0.01428    0.04577
 37 Pd   -0.12597   -0.01866   -0.12681
 38 Au   -0.13233    0.01884   -0.06522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326440    0.009901   10.164258    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088680    2.167884   10.103048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578571    4.055485   10.884843    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832112    1.805110   10.793936    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236075    3.666943   11.590423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479320    1.447922   11.666341    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954672    3.301770   12.517361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160889    1.084061   12.513470    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732045    2.917965   13.323880    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896900    0.703329   13.346768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384798    2.568977   14.162374    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586726    0.355332   14.151831    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044137    2.195305   14.996132    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265709    0.020376   14.976954    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788018    1.806649   15.816395    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.617387    4.047068   15.819516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504915    1.457866   16.649105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315674    3.650021   16.632203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221375    1.132716   17.495597    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967440    3.293727   17.527813    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899359    0.717279   18.288368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684069    2.919494   18.286934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557131    0.376992   19.063911    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379150    2.583202   19.036340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875487    4.421215   10.079853    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655082    6.577979   10.076171    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371852    6.246840   10.882665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038789    5.871979   11.643391    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788837    5.505720   12.506605    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490428    5.140433   13.336080    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130513    4.776488   14.185461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661755    6.602233   14.990788    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858365    4.405577   15.004135    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408142    6.225351   15.807720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.065391    5.850320   16.644097    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786508    5.507658   17.519158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496759    5.130959   18.267301    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140093    4.750044   19.014228    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945414    6.960621   19.052820    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:50:01  -114.073351  -1.92
iter:   2 05:50:42  -119.277114  -1.87  -2.05
iter:   3 05:51:25  -114.055560  -2.17  -1.85
iter:   4 05:52:06  -112.137766  -2.98  -2.12
iter:   5 05:52:47  -112.021639  -3.41  -2.66
iter:   6 05:53:28  -111.989659c -4.02  -2.79
iter:   7 05:54:09  -111.984932c -4.38  -3.01
iter:   8 05:54:52  -111.981639c -4.40  -3.13
iter:   9 05:55:32  -111.982342c -4.85  -3.23
iter:  10 05:56:14  -111.979819c -5.26  -3.29
iter:  11 05:56:55  -111.979448c -5.16  -3.33
iter:  12 05:57:36  -111.978666c -5.11  -3.54
iter:  13 05:58:19  -111.978994c -5.64  -3.64
iter:  14 05:59:01  -111.978888c -5.96  -3.79
iter:  15 05:59:42  -111.978812c -5.83  -3.88
iter:  16 06:00:24  -111.979816c -6.10  -3.93
iter:  17 06:01:06  -111.978744c -6.33  -3.80
iter:  18 06:01:48  -111.978780c -6.78  -4.10c
iter:  19 06:02:29  -111.978603c -6.56  -4.13c
iter:  20 06:03:12  -111.978608c -6.71  -4.24c
iter:  21 06:03:53  -111.978655c -7.05  -4.37c
iter:  22 06:04:35  -111.978463c -6.96  -4.51c
iter:  23 06:05:17  -111.978739c -7.16  -4.19c
iter:  24 06:05:58  -111.978699c -7.81c -4.77c

Converged after 24 iterations.

Dipole moment: (0.125174, -1.506071, 0.124596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.917333
Potential:      +22.980951
External:        +0.000000
XC:             +56.847299
Entropy (-ST):   -2.154299
Local:           -2.812466
--------------------------
Free energy:   -113.055848
Extrapolated:  -111.978699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41191    1.41264
  0   291     -0.37323    1.24054
  0   292     -0.35079    1.13238
  0   293     -0.33168    1.03760

  1   290     -0.38480    1.29425
  1   291     -0.36651    1.20863
  1   292     -0.34883    1.12276
  1   293     -0.32688    1.01363


Fermi level: -0.32416

No gap

Forces in eV/Ang:
  0 Pd    0.07532    0.01099    0.00213
  1 Pd    0.10861   -0.03433    0.02818
  2 Pd   -0.06607    0.00026   -0.04919
  3 Au    0.01073    0.04455   -0.12046
  4 Au   -0.00390   -0.03250   -0.16123
  5 Pd   -0.02885    0.04033   -0.07973
  6 Au    0.00871    0.01687    0.03132
  7 Pd   -0.01066    0.07297    0.15422
  8 Pd   -0.05721   -0.02414   -0.06166
  9 Pd   -0.00023    0.09777   -0.02286
 10 Pd   -0.00727    0.01868   -0.08029
 11 Pd    0.00375    0.05446   -0.00861
 12 Pd    0.06260    0.00054    0.02717
 13 Au   -0.01066   -0.05801    0.02712
 14 Au   -0.03334   -0.01698    0.02106
 15 Au    0.01891   -0.01016    0.02901
 16 Pd    0.04023    0.00777   -0.04929
 17 Pd    0.00141   -0.03912   -0.11562
 18 Pd    0.08198   -0.02672    0.03766
 19 Pd    0.11357    0.01336    0.12166
 20 Pd    0.02975   -0.02855    0.04280
 21 Pd   -0.01781    0.00755    0.03756
 22 Pd   -0.03363    0.03695    0.03080
 23 Pd   -0.04291    0.00727   -0.00190
 24 Pd    0.00286   -0.06711    0.03467
 25 Pd    0.09549    0.00651    0.00333
 26 Pd   -0.05929    0.03103   -0.06700
 27 Pd   -0.08352   -0.10076    0.05253
 28 Pd   -0.07624   -0.01537    0.07751
 29 Pd   -0.01098   -0.00365   -0.00702
 30 Pd    0.04715   -0.03591   -0.11111
 31 Pd    0.01452    0.02215    0.06281
 32 Au   -0.03548   -0.03370    0.06556
 33 Pd   -0.04033    0.01866   -0.00788
 34 Pd    0.10973   -0.00156   -0.07783
 35 Pd    0.02210   -0.03408    0.11052
 36 Pd   -0.02380    0.00024    0.00981
 37 Pd   -0.06638    0.03022    0.00662
 38 Au   -0.13170    0.02465    0.01268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352606    0.014903   10.190223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112165    2.153266   10.117467    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564423    4.062183   10.874382    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.844138    1.805282   10.747044    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.224060    3.662009   11.530788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472487    1.450670   11.640505    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951616    3.305460   12.522131    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155066    1.095544   12.537710    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731620    2.910034   13.309093    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897524    0.715991   13.340589    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384718    2.574690   14.145830    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588021    0.361833   14.146416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047947    2.196512   15.002335    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260238    0.012857   14.980046    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783221    1.804789   15.822627    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.623550    4.047784   15.828891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516681    1.457524   16.648114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325952    3.638626   16.614597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248347    1.136204   17.517785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988258    3.294686   17.572901    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905423    0.707695   18.304918    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678706    2.917891   18.299058    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542424    0.386909   19.064836    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370691    2.589672   19.023765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877712    4.415179   10.088559    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670905    6.575227   10.077320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358364    6.257971   10.868649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012970    5.855082   11.636318    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779492    5.503980   12.517326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491424    5.141277   13.332510    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.125671    4.773483   14.169241    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659611    6.604521   15.004735    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852672    4.400567   15.021025    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409778    6.227690   15.808228    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083371    5.848170   16.635961    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796559    5.504202   17.558866    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495638    5.131804   18.271526    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117787    4.751653   18.997441    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914615    6.965074   19.047044    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:07:01  -113.372450  -1.90
iter:   2 06:07:41  -112.868852  -2.15  -2.12
iter:   3 06:08:21  -112.225245  -2.96  -2.31
iter:   4 06:08:58  -112.213428  -3.44  -2.51
iter:   5 06:09:35  -112.056651c -3.82  -2.52
iter:   6 06:10:11  -112.043091c -4.08  -2.90
iter:   7 06:10:48  -112.037485c -4.36  -3.05
iter:   8 06:11:23  -112.035517c -4.52  -3.17
iter:   9 06:12:01  -112.033717c -4.88  -3.30
iter:  10 06:12:38  -112.034139c -4.87  -3.44
iter:  11 06:13:14  -112.033281c -5.32  -3.66
iter:  12 06:13:51  -112.034506c -5.57  -3.52
iter:  13 06:14:28  -112.033363c -5.85  -3.67
iter:  14 06:15:06  -112.033362c -5.72  -3.84
iter:  15 06:15:45  -112.033429c -6.03  -4.05c
iter:  16 06:16:28  -112.033310c -6.38  -4.12c
iter:  17 06:17:11  -112.033080c -6.50  -4.24c
iter:  18 06:17:56  -112.033307c -6.95  -4.37c
iter:  19 06:18:40  -112.033014c -6.92  -4.37c
iter:  20 06:19:25  -112.033150c -7.21  -4.32c
iter:  21 06:20:10  -112.033196c -7.36  -4.59c
iter:  22 06:20:53  -112.033233c -7.55c -4.75c

Converged after 22 iterations.

Dipole moment: (-0.123107, -1.429456, 0.121676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -190.888820
Potential:      +25.376588
External:        +0.000000
XC:             +57.356164
Entropy (-ST):   -2.137252
Local:           -2.808540
--------------------------
Free energy:   -113.101859
Extrapolated:  -112.033233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42170    1.40454
  0   291     -0.38293    1.23094
  0   292     -0.36743    1.15639
  0   293     -0.34691    1.05502

  1   290     -0.39507    1.28755
  1   291     -0.37715    1.20340
  1   292     -0.35880    1.11406
  1   293     -0.33718    1.00643


Fermi level: -0.33589

No gap

Forces in eV/Ang:
  0 Pd    0.02785   -0.01482   -0.02969
  1 Pd    0.05798   -0.00699   -0.00700
  2 Pd   -0.01940   -0.00823   -0.02000
  3 Au   -0.00162    0.04335   -0.01300
  4 Au    0.01035   -0.03329   -0.03919
  5 Pd    0.01405    0.00527   -0.01856
  6 Au    0.01452   -0.00756    0.01410
  7 Pd   -0.00846    0.00699    0.06548
  8 Pd   -0.07433    0.03116   -0.00562
  9 Pd   -0.01026    0.03517   -0.00383
 10 Pd   -0.02422   -0.00338   -0.06346
 11 Pd   -0.01368    0.04222   -0.01123
 12 Pd    0.04271   -0.03749    0.04711
 13 Au    0.02983    0.00225    0.01912
 14 Au    0.03210    0.00729    0.01947
 15 Au   -0.04769   -0.04005   -0.03966
 16 Pd   -0.00887    0.00010   -0.06096
 17 Pd    0.01847    0.02271   -0.06123
 18 Pd   -0.00833   -0.02741   -0.01991
 19 Pd    0.02288    0.03511    0.02500
 20 Pd    0.01784    0.00671    0.02380
 21 Pd    0.02852    0.00474    0.00708
 22 Pd    0.02810   -0.00839    0.00830
 23 Pd   -0.02467   -0.00895    0.02135
 24 Pd   -0.01860   -0.02114    0.00777
 25 Pd    0.02528    0.02083    0.05104
 26 Pd   -0.01496   -0.00616   -0.02193
 27 Pd    0.00046    0.00298    0.05530
 28 Pd   -0.03516    0.03181    0.05647
 29 Pd   -0.03462    0.00945   -0.04365
 30 Pd    0.03599   -0.02396   -0.08413
 31 Pd    0.00819   -0.03324    0.02979
 32 Au    0.06242   -0.04600    0.04729
 33 Pd    0.01318   -0.00752   -0.01860
 34 Pd    0.00373   -0.00484   -0.02475
 35 Pd   -0.02728   -0.01758    0.02376
 36 Pd   -0.01765   -0.01028   -0.00197
 37 Pd   -0.00989    0.04197    0.02494
 38 Au   -0.08880    0.01779    0.03863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363843    0.014582   10.196505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125074    2.147835   10.121251    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558630    4.063751   10.869437    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.848295    1.809415   10.731105    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220797    3.656932   11.507866    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472578    1.451058   11.630747    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951979    3.305408   12.524648    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152049    1.098345   12.550354    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723991    2.911712   13.304536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896459    0.721975   13.338584    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381819    2.575801   14.134059    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586617    0.367942   14.143179    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052739    2.192091   15.009944    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262240    0.012287   14.982769    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786401    1.805101   15.826889    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.619563    4.043425   15.826547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518855    1.457127   16.641572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332242    3.638411   16.603756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255061    1.135011   17.522596    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995415    3.299106   17.589608    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909090    0.705777   18.312885    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680866    2.917610   18.303523    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541409    0.388457   19.065236    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365679    2.590806   19.021658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876116    4.412407   10.091813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677051    6.576553   10.084225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353177    6.260465   10.862650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005807    5.852309   11.638802    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774005    5.507955   12.525982    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487692    5.143016   13.325783    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.126836    4.770473   14.156015    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659567    6.600664   15.011820    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859361    4.393966   15.031455    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413325    6.227039   15.806278    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087166    5.846697   16.632223    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796232    5.501786   17.573747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493752    5.130800   18.272548    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110063    4.756634   18.993854    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.895696    6.968246   19.049315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:22:01  -112.196977  -2.67
iter:   2 06:22:44  -112.939819  -2.94  -2.62
iter:   3 06:23:31  -112.283001  -3.20  -2.26
iter:   4 06:24:15  -112.053272  -3.91  -2.49
iter:   5 06:25:01  -112.050181c -4.52  -3.22
iter:   6 06:25:46  -112.048765c -4.96  -3.29
iter:   7 06:26:30  -112.047028c -4.96  -3.40
iter:   8 06:27:15  -112.046657c -5.28  -3.57
iter:   9 06:28:00  -112.045922c -5.61  -3.69
iter:  10 06:28:45  -112.048584c -5.58  -3.77
iter:  11 06:29:31  -112.045990c -5.98  -3.60
iter:  12 06:30:15  -112.046075c -6.32  -3.99
iter:  13 06:31:00  -112.046118c -6.45  -4.08c
iter:  14 06:31:46  -112.046105c -6.55  -4.23c
iter:  15 06:32:30  -112.046052c -6.81  -4.39c
iter:  16 06:33:16  -112.046089c -7.04  -4.47c
iter:  17 06:33:59  -112.045895c -7.21  -4.57c
iter:  18 06:34:45  -112.045997c -7.56c -4.54c

Converged after 18 iterations.

Dipole moment: (-0.035543, -1.447524, 0.124683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.917322
Potential:      +26.203332
External:        +0.000000
XC:             +57.535591
Entropy (-ST):   -2.130736
Local:           -2.802230
--------------------------
Free energy:   -113.111366
Extrapolated:  -112.045997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42614    1.40212
  0   291     -0.38761    1.22939
  0   292     -0.37405    1.16424
  0   293     -0.35246    1.05771

  1   290     -0.39883    1.28182
  1   291     -0.38102    1.19796
  1   292     -0.36369    1.11344
  1   293     -0.34204    1.00570


Fermi level: -0.34090

No gap

Forces in eV/Ang:
  0 Pd    0.00872   -0.01608   -0.01913
  1 Pd    0.00378   -0.00151   -0.01292
  2 Pd    0.00166   -0.00174    0.00231
  3 Au    0.01876    0.01180    0.03083
  4 Au    0.02369   -0.01310   -0.00143
  5 Pd    0.00840   -0.00866    0.00482
  6 Au   -0.00474   -0.00459    0.01322
  7 Pd    0.00187    0.00274   -0.01442
  8 Pd   -0.03636    0.02599   -0.01323
  9 Pd   -0.00024    0.00765    0.02132
 10 Pd   -0.01621    0.01196   -0.03081
 11 Pd   -0.01004    0.01137   -0.01448
 12 Pd    0.03101   -0.01180    0.02975
 13 Au    0.00369   -0.01179    0.03233
 14 Au    0.00583   -0.04084    0.02835
 15 Au    0.02716   -0.00791   -0.01964
 16 Pd    0.00335    0.01046   -0.02978
 17 Pd   -0.01457    0.01636   -0.01290
 18 Pd   -0.04159   -0.01258   -0.00786
 19 Pd   -0.01892    0.01219   -0.00373
 20 Pd    0.00366    0.01229   -0.00357
 21 Pd    0.03008    0.00173   -0.00095
 22 Pd    0.00789   -0.01247   -0.01462
 23 Pd    0.00459    0.00105   -0.00382
 24 Pd   -0.02200    0.02059    0.00456
 25 Pd   -0.01545    0.01319    0.04903
 26 Pd    0.02013   -0.01213    0.00258
 27 Pd    0.02396    0.02551    0.02973
 28 Pd   -0.01454    0.01572    0.01830
 29 Pd   -0.00977    0.00520   -0.02961
 30 Pd    0.02622   -0.01043   -0.04181
 31 Pd    0.03743   -0.01615    0.02547
 32 Au   -0.00786   -0.00753    0.01350
 33 Pd   -0.00170   -0.03210   -0.02393
 34 Pd   -0.00926   -0.00427   -0.01937
 35 Pd   -0.03641    0.01344    0.00247
 36 Pd   -0.01126   -0.01496   -0.03342
 37 Pd   -0.00209    0.01177    0.02186
 38 Au   -0.02658    0.01268    0.02787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367296    0.012558   10.195351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128391    2.146481   10.120453    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557599    4.063804   10.868543    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.851338    1.811759   10.731576    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223099    3.654190   11.503001    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473650    1.450130   11.629220    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951532    3.304736   12.527038    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151690    1.099593   12.551420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717553    2.915315   13.302293    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896201    0.724653   13.340436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379244    2.577622   14.127504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585170    0.370675   14.140680    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057729    2.189873   15.015029    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263238    0.010407   14.987344    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788216    1.801331   15.831132    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.621134    4.041147   15.823515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519547    1.458356   16.636510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331875    3.640349   16.599853    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.251387    1.133040   17.522683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994869    3.301553   17.592663    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910289    0.706866   18.314376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684987    2.917796   18.304132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542199    0.387280   19.063549    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365137    2.591151   19.020797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873058    4.414181   10.092994    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676662    6.578578   10.091587    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354506    6.259550   10.861601    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007100    5.854660   11.643213    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770783    5.510562   12.530471    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485816    5.143829   13.320699    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130273    4.768476   14.147708    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663564    6.597277   15.016585    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860511    4.391343   15.035363    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414162    6.222949   15.803019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086910    5.846031   16.629047    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791747    5.502782   17.577035    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491930    5.128786   18.268809    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.108146    4.759180   18.995845    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888294    6.970513   19.053220    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:35:53  -112.079219  -3.28
iter:   2 06:36:37  -113.088076  -3.27  -2.89
iter:   3 06:37:22  -112.051154  -3.60  -2.20
iter:   4 06:38:08  -112.051161  -4.57  -3.55
iter:   5 06:38:52  -112.050212c -5.34  -3.49
iter:   6 06:39:38  -112.050587c -5.52  -3.63
iter:   7 06:40:23  -112.050256c -5.58  -3.81
iter:   8 06:41:07  -112.050293c -6.03  -3.94
iter:   9 06:41:53  -112.050243c -6.14  -4.09c
iter:  10 06:42:37  -112.050122c -6.29  -4.25c
iter:  11 06:43:23  -112.050193c -6.79  -4.40c
iter:  12 06:44:10  -112.049888c -6.95  -4.39c
iter:  13 06:44:53  -112.050076c -7.29  -4.37c
iter:  14 06:45:39  -112.050046c -7.31  -4.59c
iter:  15 06:46:24  -112.050008c -7.57c -4.85c

Converged after 15 iterations.

Dipole moment: (-0.029245, -1.379458, 0.116068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.943858
Potential:      +26.222535
External:        +0.000000
XC:             +57.536343
Entropy (-ST):   -2.130345
Local:           -2.799856
--------------------------
Free energy:   -113.115181
Extrapolated:  -112.050008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42692    1.40220
  0   291     -0.38853    1.23012
  0   292     -0.37488    1.16456
  0   293     -0.35259    1.05454

  1   290     -0.39870    1.27768
  1   291     -0.38063    1.19239
  1   292     -0.36463    1.11430
  1   293     -0.34323    1.00781


Fermi level: -0.34167

No gap

Forces in eV/Ang:
  0 Pd   -0.00356   -0.00771   -0.00819
  1 Pd    0.00733   -0.00065   -0.00702
  2 Pd    0.00677    0.00240    0.00199
  3 Au    0.00493   -0.00215    0.02563
  4 Au    0.01189    0.00515   -0.00275
  5 Pd    0.00072   -0.00296    0.00198
  6 Au   -0.00401   -0.00560   -0.01023
  7 Pd   -0.00079   -0.00089   -0.00468
  8 Pd   -0.00500    0.00905   -0.00159
  9 Pd    0.00323   -0.00797    0.02296
 10 Pd    0.00954   -0.00322   -0.01043
 11 Pd    0.00050    0.00134   -0.00800
 12 Pd   -0.01083   -0.01126    0.01021
 13 Au    0.00484    0.01969    0.00189
 14 Au    0.00575   -0.02152    0.01503
 15 Au    0.00892   -0.00560   -0.01696
 16 Pd    0.00200    0.00017   -0.00919
 17 Pd    0.00369    0.00082   -0.00247
 18 Pd   -0.01949    0.00014    0.00216
 19 Pd   -0.02020   -0.00782   -0.00277
 20 Pd   -0.00942    0.00616   -0.00028
 21 Pd    0.00533    0.00362   -0.00410
 22 Pd   -0.00517   -0.00921   -0.02790
 23 Pd    0.01092    0.00189   -0.01063
 24 Pd   -0.00959    0.00722    0.01481
 25 Pd   -0.00334    0.00956    0.03373
 26 Pd    0.01672   -0.00397   -0.00083
 27 Pd    0.02177    0.02271    0.00679
 28 Pd   -0.00195    0.00569    0.00564
 29 Pd    0.00597    0.00389   -0.01810
 30 Pd   -0.00606   -0.00279   -0.00587
 31 Pd    0.01216   -0.00712    0.01192
 32 Au   -0.00663   -0.00451    0.00887
 33 Pd    0.01323   -0.01658   -0.02420
 34 Pd   -0.02074   -0.00153    0.01258
 35 Pd   -0.01686    0.01229    0.00026
 36 Pd   -0.00693   -0.00034   -0.02651
 37 Pd   -0.00322    0.00197    0.00065
 38 Au   -0.00337    0.00607    0.01411

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.470    20.470   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.681    87.681   1.4% ||
Hamiltonian:                                15.094     0.074   0.0% |
 Atomic:                                     3.804     2.920   0.0% |
  XC Correction:                             0.884     0.884   0.0% |
 Calculate atomic Hamiltonians:              6.978     6.978   0.1% |
 Communicate:                                0.317     0.317   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.873     3.873   0.1% |
LCAO initialization:                        58.951     0.380   0.0% |
 LCAO eigensolver:                           4.519     0.002   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.410     0.410   0.0% |
  Orbital Layouts:                           0.282     0.282   0.0% |
  Potential matrix:                          3.755     3.755   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              52.974    52.974   0.8% |
 Set positions (LCAO WFS):                   1.078     0.268   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.536     0.536   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.371     0.371   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                                6110.661   190.992   3.0% ||
 Davidson:                                5117.577   924.425  14.6% |-----|
  Apply H:                                 558.747   545.770   8.6% |--|
   HMM T:                                   12.977    12.977   0.2% |
  Subspace diag:                           907.358     0.041   0.0% |
   calc_h_matrix:                          683.449   131.299   2.1% ||
    Apply H:                               552.150   538.477   8.5% |--|
     HMM T:                                 13.673    13.673   0.2% |
   diagonalize:                             16.385    16.385   0.3% |
   rotate_psi:                             207.482   207.482   3.3% ||
  calc. matrices:                         1944.235   835.017  13.2% |----|
   Apply H:                               1109.219  1083.503  17.1% |------|
    HMM T:                                  25.716    25.716   0.4% |
  diagonalize:                             453.822   453.822   7.2% |--|
  rotate_psi:                              328.990   328.990   5.2% |-|
 Density:                                  492.004     0.009   0.0% |
  Atomic density matrices:                   1.528     1.528   0.0% |
  Mix:                                     197.637   197.637   3.1% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          292.688   292.680   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              292.952     1.883   0.0% |
  Atomic:                                   50.830    30.791   0.5% |
   XC Correction:                           20.039    20.039   0.3% |
  Calculate atomic Hamiltonians:           147.690   147.690   2.3% ||
  Communicate:                               0.261     0.261   0.0% |
  Poisson:                                   1.082     1.082   0.0% |
  XC 3D grid:                               91.205    91.205   1.4% ||
 Orthonormalize:                            17.136     0.003   0.0% |
  calc_s_matrix:                             2.661     2.661   0.0% |
  inverse-cholesky:                          0.261     0.261   0.0% |
  projections:                              10.004    10.004   0.2% |
  rotate_psi_s:                              4.207     4.207   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.713    28.713   0.5% |
-------------------------------------------------------------------
Total:                                              6322.005 100.0%

Memory usage: 934.59 MiB
Date: Mon Mar 27 06:46:38 2023
