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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 06:02:26 2023
Arch:   x86_64
Pid:    88745
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: -8007837.612181

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: 173.42 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     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 Pd     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 Au     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 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Au     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Au     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 Pd     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 Au    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 Pd     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 06:05:05  -146.112720
iter:   2 06:06:05  -137.547087  -1.29  -1.20
iter:   3 06:07:03  -142.153914  -1.52  -1.26
iter:   4 06:08:04  -145.547835  -1.15  -1.25
iter:   5 06:09:06  -130.258525  -0.65  -1.27
iter:   6 06:10:04  -121.257678  -1.45  -1.63
iter:   7 06:10:57  -115.003850  -1.72  -1.78
iter:   8 06:11:45  -114.013098  -2.39  -1.82
iter:   9 06:12:32  -114.522484  -2.01  -1.89
iter:  10 06:13:08  -113.123583  -2.58  -1.97
iter:  11 06:13:50  -112.813797  -2.82  -2.05
iter:  12 06:14:31  -112.757038  -3.19  -2.14
iter:  13 06:15:15  -112.749200c -3.16  -2.17
iter:  14 06:15:59  -112.627464c -3.21  -2.22
iter:  15 06:16:42  -112.907619c -3.22  -2.33
iter:  16 06:17:24  -112.513426  -3.35  -2.31
iter:  17 06:18:07  -112.484662  -3.60  -2.55
iter:  18 06:18:52  -112.503047c -3.58  -2.72
iter:  19 06:19:37  -112.464361c -4.15  -2.72
iter:  20 06:20:19  -112.448138c -4.38  -2.90
iter:  21 06:21:03  -112.448888c -4.26  -3.07
iter:  22 06:21:46  -112.443617c -4.73  -3.16
iter:  23 06:22:28  -112.443201c -5.14  -3.32
iter:  24 06:23:11  -112.442871c -5.47  -3.48
iter:  25 06:23:55  -112.444501c -5.55  -3.56
iter:  26 06:24:39  -112.442838c -6.13  -3.54
iter:  27 06:25:22  -112.443434c -6.42  -3.65
iter:  28 06:26:05  -112.443044c -5.89  -3.66
iter:  29 06:26:50  -112.443189c -5.90  -3.77
iter:  30 06:27:34  -112.442964c -6.43  -3.98
iter:  31 06:28:17  -112.443038c -6.77  -4.15c
iter:  32 06:29:02  -112.442541c -6.47  -4.21c
iter:  33 06:29:46  -112.442788c -7.08  -4.13c
iter:  34 06:30:29  -112.442727c -7.59c -4.41c

Converged after 34 iterations.

Dipole moment: (1.190765, 0.594439, -0.008349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.134547
Potential:      +19.062626
External:        +0.000000
XC:             +60.780212
Entropy (-ST):   -2.289869
Local:           -3.006082
--------------------------
Free energy:   -113.587661
Extrapolated:  -112.442727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39179    1.43648
  0   293     -0.36334    1.31455
  0   294     -0.35091    1.25752
  0   295     -0.32733    1.14454

  1   292     -0.36865    1.33828
  1   293     -0.35022    1.25429
  1   294     -0.33360    1.17509
  1   295     -0.32368    1.12664


Fermi level: -0.29822

No gap

Forces in eV/Ang:
  0 Pd    0.18754    0.05638    0.54051
  1 Au    0.02461    0.00741   -0.02680
  2 Pd   -0.10701   -0.03101    0.08639
  3 Pd    0.10941    0.16523    0.08917
  4 Pd   -0.04568    0.00875   -0.26490
  5 Pd   -0.04371    0.04022   -0.33860
  6 Pd    0.01049    0.10634    0.09902
  7 Pd   -0.00567   -0.07539   -0.17665
  8 Pd   -0.12700    0.02327    0.00234
  9 Pd   -0.08721    0.10470    0.16382
 10 Au   -0.07294    0.23899   -0.03918
 11 Pd   -0.20042   -0.03262    0.19478
 12 Pd    0.25850    0.07448   -0.30953
 13 Au   -0.01492   -0.31761   -0.18102
 14 Pd    0.08568   -0.11264   -0.14339
 15 Pd   -0.00733    0.00787   -0.02349
 16 Pd   -0.30880    0.05798    0.18981
 17 Pd   -0.08117    0.22406    0.09650
 18 Au    0.06421    0.28518    0.63219
 19 Au    0.04979    0.00534    0.59919
 20 Pd    0.34731   -0.09236    0.05342
 21 Pd    0.18775   -0.18591   -0.00005
 22 Pd    0.00741   -0.02175   -0.12304
 23 Pd   -0.12798    0.07512   -0.18700
 24 Pd    0.03107    0.09277    0.23348
 25 Pd   -0.07847   -0.16242    0.10950
 26 Au    0.07779   -0.07507   -0.41928
 27 Pd   -0.04552   -0.17245   -0.33606
 28 Pd    0.05940   -0.10683   -0.05911
 29 Pd   -0.09065    0.06379    0.15018
 30 Pd    0.02487    0.03277    0.04453
 31 Pd    0.35565   -0.03770   -0.28686
 32 Pd    0.04093   -0.18836   -0.39286
 33 Pd    0.00225    0.02312   -0.05634
 34 Pd   -0.29566   -0.01402    0.13851
 35 Au    0.25342   -0.04246    0.68574
 36 Pd    0.17374   -0.10064   -0.06183
 37 Pd   -0.22489    0.10712   -0.30807
 38 Pd   -0.38366   -0.02992   -0.32180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298402    0.005638   10.123065    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076942    2.198953   10.066334    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576698    4.026954   10.896878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803509    1.848367   10.897156    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275081    3.664561   11.680975    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480445    1.469497   11.673605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972946    3.307951   12.536591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176498    1.091567   12.509025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677284    2.933276   13.346149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886430    0.743207   13.362297    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374938    2.588480   14.161221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567357    0.363106   14.184618    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100330    2.205660   14.953412    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278156   -0.031761   14.966262    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801135    1.820579   15.789251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586666    4.030842   15.801241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.453935    1.471273   16.641796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271532    3.686093   16.632465    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183485    1.127624   17.505259    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976875    3.297852   17.501960    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929882    0.723501   18.266607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708759    2.912358   18.261261    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588141    0.364194   19.068187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369434    2.572093   19.061790    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872420    4.405701   10.092362    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656298    6.578393   10.079964    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390011    6.220760   10.846311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.069928    5.844653   11.673859    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772669    5.484846   12.520778    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475751    5.135539   13.360932    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179551    4.766069   14.169593    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.699711    6.590865   14.955679    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873406    4.377587   14.945079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382457    6.230579   15.797956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.044915    5.860496   16.636666    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792071    5.491283   17.510614    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502190    5.119096   18.255083    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154576    4.773505   19.049684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.933531    6.958012   19.048310    ( 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 06:31:35  -116.445864  -1.47
iter:   2 06:32:18  -119.132333  -1.78  -1.95
iter:   3 06:32:51  -116.735095  -2.05  -1.85
iter:   4 06:33:22  -113.121906  -2.60  -1.95
iter:   5 06:33:54  -112.973069  -2.96  -2.36
iter:   6 06:34:26  -112.795870  -3.31  -2.42
iter:   7 06:34:58  -112.777927c -3.41  -2.58
iter:   8 06:35:30  -112.713247c -3.78  -2.70
iter:   9 06:36:02  -112.706509c -4.15  -2.91
iter:  10 06:36:35  -112.703274c -4.69  -3.01
iter:  11 06:37:07  -112.699905c -4.44  -3.10
iter:  12 06:37:39  -112.701184c -4.72  -3.27
iter:  13 06:38:12  -112.701514c -5.18  -3.39
iter:  14 06:38:44  -112.701307c -5.48  -3.32
iter:  15 06:39:16  -112.700124c -5.09  -3.51
iter:  16 06:39:48  -112.699942c -5.51  -3.73
iter:  17 06:40:21  -112.699750c -5.83  -3.68
iter:  18 06:40:53  -112.699586c -6.18  -3.84
iter:  19 06:41:25  -112.699726c -6.00  -3.93
iter:  20 06:41:57  -112.699245c -6.64  -4.05c
iter:  21 06:42:30  -112.699553c -6.40  -4.01c
iter:  22 06:43:02  -112.699505c -6.74  -4.21c
iter:  23 06:43:34  -112.699640c -6.86  -4.38c
iter:  24 06:44:06  -112.699528c -7.14  -4.36c
iter:  25 06:44:38  -112.699563c -7.35  -4.59c
iter:  26 06:45:10  -112.699574c -7.49c -4.80c

Converged after 26 iterations.

Dipole moment: (0.508936, 1.764593, -0.146866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.723000
Potential:      +22.039908
External:        +0.000000
XC:             +61.143159
Entropy (-ST):   -2.287781
Local:           -3.015751
--------------------------
Free energy:   -113.843465
Extrapolated:  -112.699574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39656    1.42920
  0   293     -0.37283    1.32775
  0   294     -0.35816    1.26078
  0   295     -0.32909    1.12097

  1   292     -0.37347    1.33061
  1   293     -0.35798    1.25991
  1   294     -0.34415    1.19439
  1   295     -0.32349    1.09331


Fermi level: -0.30477

No gap

Forces in eV/Ang:
  0 Pd    0.12284    0.03457    0.26992
  1 Au    0.11170    0.03591   -0.00246
  2 Pd    0.00765    0.00367    0.05847
  3 Pd   -0.00495    0.03367    0.07723
  4 Pd   -0.05920    0.00903   -0.14532
  5 Pd   -0.04855    0.02194   -0.10201
  6 Pd   -0.09679    0.01786   -0.07949
  7 Pd   -0.05890    0.03905    0.05669
  8 Pd    0.03293   -0.05680   -0.02207
  9 Pd    0.02973   -0.01677   -0.12235
 10 Au    0.03603   -0.09837   -0.01715
 11 Pd    0.00885   -0.01426   -0.09134
 12 Pd   -0.06453   -0.03233    0.10143
 13 Au    0.04770    0.12065    0.11271
 14 Pd   -0.05615    0.07438    0.03756
 15 Pd   -0.11767    0.03808    0.03922
 16 Pd    0.07818   -0.01131   -0.07875
 17 Pd    0.04539   -0.07114   -0.11365
 18 Au    0.16038   -0.00357    0.00580
 19 Au    0.15545    0.03698    0.21080
 20 Pd    0.17108   -0.08145   -0.02990
 21 Pd    0.04100   -0.06412    0.01178
 22 Pd   -0.06496    0.00967    0.00731
 23 Pd   -0.12176    0.09171   -0.02099
 24 Pd    0.00954   -0.02078    0.10541
 25 Pd    0.07044   -0.04495    0.07848
 26 Au   -0.01496    0.00227   -0.18448
 27 Pd   -0.16990   -0.07497   -0.12534
 28 Pd    0.04323    0.00682   -0.04091
 29 Pd    0.04451    0.03552   -0.10656
 30 Pd   -0.04000   -0.00106   -0.03301
 31 Pd   -0.09532    0.01407    0.11314
 32 Pd    0.05395    0.00012    0.17231
 33 Pd   -0.00417   -0.03512   -0.03612
 34 Pd    0.14532   -0.00536   -0.11670
 35 Au    0.05482    0.01793    0.21344
 36 Pd    0.05257   -0.03466   -0.01385
 37 Pd   -0.17842    0.06852   -0.06972
 38 Pd   -0.32984   -0.04531   -0.11408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317275    0.011040   10.167746    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090455    2.203286   10.065380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574907    4.026603   10.905789    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805672    1.856384   10.908303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267103    3.665822   11.657572    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473746    1.473036   11.653360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962031    3.312672   12.529887    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169554    1.094192   12.511155    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677912    2.927299   13.343658    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887683    0.743887   13.352262    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377275    2.583095   14.158261    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563369    0.360645   14.178939    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099340    2.203789   14.957387    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283292   -0.025768   14.974754    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796793    1.826353   15.790004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572895    4.035436   15.805183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.455244    1.471416   16.637447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274744    3.683479   16.621753    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203611    1.134341   17.521732    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996071    3.302256   17.541281    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958319    0.711787   18.264490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718186    2.900307   18.262619    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580825    0.364767   19.065955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352174    2.584561   19.054692    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874299    4.405620   10.110371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662471    6.569142   10.091764    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390227    6.219145   10.814527    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049170    5.831685   11.650985    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779146    5.482963   12.514577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478624    5.141235   13.352381    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175554    4.766765   14.166894    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.697593    6.591548   14.961574    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880659    4.372893   14.955157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382032    6.227102   15.792377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.054305    5.859527   16.626651    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804736    5.492293   17.552403    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512604    5.112578   18.251937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128350    4.784095   19.033932    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.885851    6.952031   19.027092    ( 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 06:45:59  -113.990943  -2.03
iter:   2 06:46:32  -120.178375  -1.99  -2.17
iter:   3 06:47:04  -113.844551  -2.35  -1.84
iter:   4 06:47:36  -112.910062  -2.96  -2.24
iter:   5 06:48:09  -112.826720  -3.45  -2.66
iter:   6 06:48:41  -112.812886c -4.05  -2.82
iter:   7 06:49:13  -112.796359c -4.42  -2.95
iter:   8 06:49:45  -112.793832c -4.36  -3.15
iter:   9 06:50:18  -112.794005c -4.86  -3.33
iter:  10 06:50:50  -112.793922c -5.07  -3.44
iter:  11 06:51:22  -112.793490c -5.32  -3.35
iter:  12 06:51:54  -112.792341c -5.23  -3.56
iter:  13 06:52:27  -112.792231c -5.73  -3.76
iter:  14 06:52:59  -112.792503c -6.04  -3.78
iter:  15 06:53:31  -112.792096c -5.96  -3.86
iter:  16 06:54:04  -112.791949c -6.02  -4.03c
iter:  17 06:54:36  -112.792209c -6.43  -4.14c
iter:  18 06:55:08  -112.792036c -7.03  -4.20c
iter:  19 06:55:40  -112.792051c -7.08  -4.28c
iter:  20 06:56:13  -112.792141c -6.92  -4.37c
iter:  21 06:56:45  -112.792052c -7.08  -4.44c
iter:  22 06:57:17  -112.792055c -7.58c -4.64c

Converged after 22 iterations.

Dipole moment: (0.471097, 1.333444, -0.098470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.532129
Potential:      +21.756819
External:        +0.000000
XC:             +61.119378
Entropy (-ST):   -2.277642
Local:           -2.997302
--------------------------
Free energy:   -113.930876
Extrapolated:  -112.792055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40544    1.43413
  0   293     -0.38226    1.33557
  0   294     -0.36464    1.25521
  0   295     -0.33401    1.10742

  1   292     -0.38082    1.32914
  1   293     -0.36498    1.25680
  1   294     -0.35082    1.18956
  1   295     -0.32796    1.07741


Fermi level: -0.31245

No gap

Forces in eV/Ang:
  0 Pd    0.09129    0.01700    0.05490
  1 Au    0.08383   -0.00618   -0.00153
  2 Pd    0.03958    0.00112   -0.00031
  3 Pd   -0.02554   -0.01016    0.01284
  4 Pd   -0.05383   -0.03239   -0.06959
  5 Pd   -0.02199    0.00876   -0.00786
  6 Pd   -0.06828    0.00942    0.05499
  7 Pd   -0.01607    0.05124    0.13545
  8 Pd    0.02856   -0.00442    0.03636
  9 Pd    0.00846   -0.01238   -0.03598
 10 Au   -0.02793   -0.02477   -0.05930
 11 Pd    0.04369   -0.00665   -0.11659
 12 Pd   -0.01416    0.01226    0.10872
 13 Au    0.01736    0.01089    0.00933
 14 Pd   -0.04549    0.01595    0.01147
 15 Pd   -0.01751    0.01396   -0.01091
 16 Pd    0.09938   -0.03488   -0.08218
 17 Pd    0.08157   -0.09776   -0.09560
 18 Au    0.11043   -0.00470   -0.00152
 19 Au    0.05427    0.04034    0.10914
 20 Pd    0.03334   -0.04422   -0.02471
 21 Pd    0.00295    0.00109    0.02247
 22 Pd   -0.04955    0.01367   -0.02300
 23 Pd   -0.02504    0.01374   -0.01760
 24 Pd    0.02229   -0.02654    0.00902
 25 Pd    0.06586    0.02514    0.01068
 26 Au   -0.01576    0.01415   -0.11234
 27 Pd   -0.10899   -0.00166    0.07707
 28 Pd   -0.06616    0.04252    0.09691
 29 Pd    0.03407   -0.01039   -0.06642
 30 Pd    0.01654    0.00561   -0.06339
 31 Pd   -0.08213    0.00429    0.08330
 32 Pd   -0.02130    0.04326    0.11714
 33 Pd    0.02919   -0.03638   -0.06073
 34 Pd    0.12978   -0.04012   -0.12393
 35 Au    0.00152    0.06064    0.11815
 36 Pd   -0.03338   -0.01244   -0.02332
 37 Pd   -0.09109    0.00400   -0.02568
 38 Pd   -0.19814   -0.00339   -0.03281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343701    0.017114   10.204947    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.110421    2.204104   10.064237    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578848    4.026066   10.910906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804290    1.860974   10.916578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253996    3.661028   11.631545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466553    1.476677   11.637606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946383    3.318141   12.538365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163981    1.102452   12.531505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680580    2.924619   13.348844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887961    0.744046   13.345303    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372117    2.581291   14.146348    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565369    0.357930   14.160703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101440    2.206519   14.971455    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287977   -0.027547   14.976282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789015    1.829209   15.789532    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564337    4.039762   15.804466    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466692    1.466685   16.625447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288240    3.670187   16.603202    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231434    1.141598   17.539948    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013782    3.310907   17.586606    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.981789    0.697935   18.260491    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725971    2.892196   18.266946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569705    0.366890   19.058869    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338683    2.593246   19.045377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879390    4.402865   10.123449    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674545    6.566642   10.100317    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389124    6.219473   10.775052    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021693    5.823002   11.648554    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771685    5.487369   12.527338    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483799    5.142950   13.340620    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177225    4.768606   14.155975    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689617    6.591830   14.972545    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880721    4.374767   14.971495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386827    6.220024   15.778858    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074336    5.852113   16.604394    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.814805    5.502117   17.601861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514389    5.105993   18.245590    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098334    4.790996   19.017533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.826268    6.948520   19.007061    ( 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 06:58:06  -113.101550  -1.99
iter:   2 06:58:39  -114.878770  -2.63  -2.52
iter:   3 06:59:10  -112.971434  -2.96  -2.08
iter:   4 06:59:43  -112.871921  -3.54  -2.66
iter:   5 07:00:15  -112.861131c -4.10  -2.92
iter:   6 07:00:47  -112.859147c -4.26  -3.03
iter:   7 07:01:19  -112.855760c -4.27  -3.11
iter:   8 07:01:52  -112.854961c -4.64  -3.33
iter:   9 07:02:24  -112.859971c -4.94  -3.47
iter:  10 07:02:57  -112.853884c -5.13  -3.31
iter:  11 07:03:29  -112.852926c -5.16  -3.48
iter:  12 07:04:02  -112.852842c -5.66  -3.76
iter:  13 07:04:34  -112.852848c -5.88  -3.83
iter:  14 07:05:06  -112.852763c -5.96  -3.97
iter:  15 07:05:39  -112.852641c -6.23  -4.12c
iter:  16 07:06:11  -112.852966c -6.56  -4.10c
iter:  17 07:06:44  -112.852793c -6.75  -4.12c
iter:  18 07:07:16  -112.852836c -6.80  -4.27c
iter:  19 07:07:48  -112.852821c -6.91  -4.44c
iter:  20 07:08:21  -112.852827c -7.27  -4.58c
iter:  21 07:08:53  -112.852830c -7.49c -4.71c

Converged after 21 iterations.

Dipole moment: (0.702767, 1.051070, -0.068101) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.640048
Potential:      +21.755170
External:        +0.000000
XC:             +61.137519
Entropy (-ST):   -2.260900
Local:           -2.975022
--------------------------
Free energy:   -113.983280
Extrapolated:  -112.852830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41836    1.44155
  0   293     -0.39505    1.34309
  0   294     -0.37217    1.23851
  0   295     -0.34481    1.10599

  1   292     -0.39154    1.32753
  1   293     -0.37533    1.25334
  1   294     -0.35927    1.17680
  1   295     -0.33666    1.06555


Fermi level: -0.32353

No gap

Forces in eV/Ang:
  0 Pd    0.03987   -0.01045   -0.04034
  1 Au    0.02353   -0.02372    0.02922
  2 Pd   -0.01463    0.02561   -0.02167
  3 Pd   -0.01021   -0.00149   -0.00704
  4 Pd   -0.00137   -0.04378   -0.03871
  5 Pd    0.00680   -0.02765    0.01523
  6 Pd    0.00620   -0.01541    0.05268
  7 Pd    0.03564    0.03578    0.06476
  8 Pd   -0.04277    0.04674    0.02817
  9 Pd    0.00458   -0.02134    0.03783
 10 Au   -0.00801    0.02155   -0.02211
 11 Pd    0.00107    0.01142   -0.07679
 12 Pd   -0.00385    0.00870    0.08420
 13 Au   -0.01619    0.05798    0.00710
 14 Pd    0.02250   -0.02343    0.01894
 15 Pd    0.03069   -0.00569    0.00847
 16 Pd    0.05069   -0.03009   -0.05403
 17 Pd    0.04066   -0.04340   -0.04036
 18 Au    0.00492   -0.02486    0.00951
 19 Au    0.00779    0.03869    0.03173
 20 Pd   -0.04864    0.01065   -0.02159
 21 Pd   -0.01871    0.03640   -0.01878
 22 Pd   -0.04432   -0.00569   -0.08174
 23 Pd    0.04581   -0.04104   -0.02570
 24 Pd    0.02482    0.01811    0.01192
 25 Pd    0.00636    0.02913    0.00815
 26 Au    0.00549   -0.00307   -0.03884
 27 Pd   -0.00413    0.03272    0.05979
 28 Pd   -0.03668   -0.00150    0.04137
 29 Pd   -0.00673    0.01791   -0.04673
 30 Pd   -0.02259   -0.02854   -0.04004
 31 Pd   -0.00680   -0.01658    0.04609
 32 Pd   -0.00598    0.00520    0.09790
 33 Pd    0.04876   -0.02516   -0.05937
 34 Pd    0.03988   -0.03333   -0.02934
 35 Au   -0.05071    0.04030    0.02875
 36 Pd   -0.06215   -0.01165   -0.05728
 37 Pd   -0.01009   -0.03340   -0.00689
 38 Pd   -0.02535    0.02830    0.03339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356821    0.017775   10.214036    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119080    2.201779   10.067588    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577209    4.029134   10.910464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803276    1.863125   10.918921    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250161    3.654651   11.617868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465075    1.474373   11.633058    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942809    3.318091   12.546186    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166599    1.108783   12.543561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675328    2.929423   13.353159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888534    0.741693   13.347992    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370199    2.583667   14.140729    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564851    0.358479   14.147099    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101906    2.208123   14.984691    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287408   -0.020498   14.978094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790092    1.827178   15.791596    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564868    4.040468   15.805859    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474770    1.462072   16.616129    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296267    3.662302   16.593327    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.240154    1.141404   17.548452    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.020771    3.318129   17.606010    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.984584    0.694905   18.256813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726758    2.893295   18.265532    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560946    0.366581   19.046368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339449    2.591418   19.038875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883887    4.404904   10.130415    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678265    6.568302   10.104807    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389853    6.218735   10.757294    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013109    5.823435   11.651978    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766509    5.487499   12.534172    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484054    5.146481   13.331647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174192    4.765460   14.148493    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687880    6.589736   14.980582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880996    4.374699   14.987490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393981    6.215040   15.767751    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083738    5.846233   16.595426    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.812496    5.509212   17.622220    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508516    5.102129   18.236428    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087323    4.789655   19.010667    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.804449    6.950647   19.003952    ( 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 07:09:42  -112.901864  -2.59
iter:   2 07:10:14  -112.956606  -3.43  -2.93
iter:   3 07:10:47  -112.947647c -3.81  -2.74
iter:   4 07:11:19  -112.878963c -4.17  -2.72
iter:   5 07:11:51  -112.872910c -4.69  -3.18
iter:   6 07:12:24  -112.871728c -4.84  -3.35
iter:   7 07:12:56  -112.871550c -5.01  -3.50
iter:   8 07:13:28  -112.871571c -5.42  -3.64
iter:   9 07:14:00  -112.871979c -5.52  -3.72
iter:  10 07:14:32  -112.871246c -5.51  -3.52
iter:  11 07:15:03  -112.870854c -6.05  -3.97
iter:  12 07:15:35  -112.870920c -6.29  -4.08c
iter:  13 07:16:07  -112.870778c -6.42  -4.17c
iter:  14 07:16:39  -112.870733c -6.50  -4.34c
iter:  15 07:17:11  -112.870895c -6.88  -4.47c
iter:  16 07:17:42  -112.870733c -7.22  -4.36c
iter:  17 07:18:15  -112.870770c -7.49c -4.54c

Converged after 17 iterations.

Dipole moment: (0.765801, 0.518274, -0.004973) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.150874
Potential:      +21.296958
External:        +0.000000
XC:             +61.066159
Entropy (-ST):   -2.253930
Local:           -2.956048
--------------------------
Free energy:   -113.997735
Extrapolated:  -112.870770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42085    1.44061
  0   293     -0.39747    1.34173
  0   294     -0.37291    1.22915
  0   295     -0.34767    1.10667

  1   292     -0.39322    1.32285
  1   293     -0.37796    1.25293
  1   294     -0.36118    1.17285
  1   295     -0.33801    1.05869


Fermi level: -0.32625

No gap

Forces in eV/Ang:
  0 Pd    0.00093   -0.00683   -0.03086
  1 Au    0.00785   -0.00914    0.03374
  2 Pd   -0.00895    0.00546   -0.00587
  3 Pd    0.00655   -0.00110    0.00927
  4 Pd    0.01139   -0.02081   -0.01593
  5 Pd    0.01386   -0.00782    0.01826
  6 Pd    0.01940   -0.00871    0.03577
  7 Pd    0.03283    0.00713    0.00827
  8 Pd   -0.02338    0.03480    0.00824
  9 Pd   -0.00599   -0.00601    0.03598
 10 Au   -0.02818    0.03618   -0.03543
 11 Pd   -0.00170    0.02027   -0.04059
 12 Pd    0.02973   -0.00302    0.04177
 13 Au   -0.01037   -0.00709   -0.00406
 14 Pd    0.03220   -0.02650    0.02056
 15 Pd    0.03428   -0.00715   -0.00035
 16 Pd   -0.00071   -0.00720   -0.01242
 17 Pd    0.00699    0.00528    0.01473
 18 Au   -0.01733   -0.01029    0.00799
 19 Au   -0.02423   -0.00374    0.01021
 20 Pd   -0.04807    0.02389   -0.02177
 21 Pd    0.00196    0.01720   -0.02612
 22 Pd   -0.01769   -0.02391   -0.08843
 23 Pd    0.02605   -0.03078   -0.03425
 24 Pd   -0.00202    0.01178    0.01810
 25 Pd    0.00129    0.02988    0.01937
 26 Au    0.00976   -0.01389   -0.00949
 27 Pd    0.04427    0.02336    0.03401
 28 Pd   -0.03501    0.00657    0.03970
 29 Pd   -0.01475   -0.00165   -0.03357
 30 Pd    0.01302   -0.00291   -0.03231
 31 Pd    0.00635   -0.02375    0.01314
 32 Pd   -0.01165    0.01156    0.03583
 33 Pd    0.02875   -0.01084   -0.03258
 34 Pd   -0.02271   -0.01174    0.02185
 35 Au   -0.04409    0.02358    0.00671
 36 Pd   -0.02232   -0.00951   -0.05637
 37 Pd    0.00311   -0.01836   -0.01300
 38 Pd    0.01714    0.01803    0.04494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363195    0.017424   10.215761    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.124759    2.199962   10.073775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575501    4.031049   10.910072    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803790    1.864068   10.922015    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249703    3.649296   11.608870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466037    1.472680   11.633024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943206    3.317022   12.553659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171748    1.112629   12.550035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670423    2.935700   13.355793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888155    0.739781   13.352941    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365556    2.588855   14.133045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564620    0.361528   14.134945    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105870    2.207949   14.996939    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286220   -0.017900   14.979288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794557    1.823312   15.795799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568886    4.040097   15.806656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478573    1.459160   16.609951    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300858    3.659309   16.590589    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.242700    1.139816   17.552825    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.021413    3.320609   17.617066    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.980365    0.696389   18.251877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727823    2.895530   18.261330    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554387    0.363031   19.028718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342206    2.587207   19.031141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885332    4.407083   10.136757    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680718    6.572939   10.110170    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391374    6.216450   10.747232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014567    5.826245   11.657142    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759683    5.488736   12.542419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482502    5.147808   13.322164    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174747    4.763955   14.140476    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687012    6.585600   14.986766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879842    4.376525   15.000558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400839    6.211185   15.758389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085524    5.842225   16.593941    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.805733    5.515616   17.633166    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503613    5.098922   18.224541    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.081686    4.787205   19.005418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.795130    6.953590   19.008204    ( 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 07:19:08  -112.956779  -2.76
iter:   2 07:19:43  -114.016729  -3.06  -2.74
iter:   3 07:20:17  -112.915849  -3.37  -2.18
iter:   4 07:20:51  -112.888901  -4.24  -2.88
iter:   5 07:21:25  -112.882024c -4.83  -3.20
iter:   6 07:22:00  -112.881064c -4.99  -3.39
iter:   7 07:22:34  -112.880648c -5.10  -3.52
iter:   8 07:23:08  -112.880986c -5.48  -3.66
iter:   9 07:23:43  -112.880486c -5.75  -3.74
iter:  10 07:24:18  -112.880768c -5.63  -3.90
iter:  11 07:24:52  -112.880333c -6.22  -4.06c
iter:  12 07:25:27  -112.880516c -6.42  -4.10c
iter:  13 07:26:01  -112.880456c -6.60  -4.26c
iter:  14 07:26:35  -112.880311c -6.61  -4.38c
iter:  15 07:27:09  -112.880376c -7.18  -4.49c
iter:  16 07:27:44  -112.880346c -7.40  -4.54c
iter:  17 07:28:18  -112.880361c -7.59c -4.63c

Converged after 17 iterations.

Dipole moment: (0.846915, 0.236436, 0.029386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.409288
Potential:      +20.675094
External:        +0.000000
XC:             +60.937363
Entropy (-ST):   -2.251446
Local:           -2.957806
--------------------------
Free energy:   -114.006084
Extrapolated:  -112.880361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42076    1.43830
  0   293     -0.39656    1.33563
  0   294     -0.37256    1.22522
  0   295     -0.34892    1.11049

  1   292     -0.39221    1.31618
  1   293     -0.37868    1.25405
  1   294     -0.36129    1.17108
  1   295     -0.33749    1.05371


Fermi level: -0.32673

No gap

Forces in eV/Ang:
  0 Pd   -0.01219   -0.00305   -0.00889
  1 Au   -0.00015    0.00333    0.01182
  2 Pd   -0.00793   -0.00000   -0.00434
  3 Pd    0.02141   -0.00270    0.01645
  4 Pd    0.01760    0.01363   -0.00837
  5 Pd    0.00726   -0.00036   -0.00025
  6 Pd    0.01808   -0.00088    0.02682
  7 Pd    0.00439   -0.00560   -0.00145
  8 Pd   -0.01833    0.01482    0.01440
  9 Pd    0.00260    0.00413    0.03524
 10 Au    0.01404    0.01617   -0.00161
 11 Pd   -0.00527    0.01070   -0.00246
 12 Pd    0.01165   -0.00465    0.00077
 13 Au   -0.01131    0.00025    0.00585
 14 Pd    0.01951   -0.00924   -0.00857
 15 Pd    0.00648   -0.00086   -0.02309
 16 Pd   -0.00367    0.01197   -0.02029
 17 Pd   -0.00844    0.00654   -0.01083
 18 Au   -0.03698   -0.00577   -0.00008
 19 Au   -0.01843   -0.01913    0.00166
 20 Pd   -0.01999    0.00533   -0.00534
 21 Pd    0.00034    0.00626   -0.01243
 22 Pd    0.00993   -0.02021   -0.04132
 23 Pd   -0.00378   -0.01200   -0.01372
 24 Pd   -0.00517    0.00920    0.01552
 25 Pd   -0.00307    0.00116    0.02244
 26 Au    0.02344   -0.01491    0.00341
 27 Pd    0.03082    0.00864   -0.00512
 28 Pd   -0.00262    0.00168    0.01683
 29 Pd   -0.00558    0.00918   -0.00334
 30 Pd    0.01118   -0.00281   -0.00245
 31 Pd    0.01749   -0.02295   -0.00669
 32 Pd   -0.00109   -0.00862    0.00724
 33 Pd   -0.00676   -0.00580   -0.04450
 34 Pd   -0.02839    0.00761    0.02619
 35 Au   -0.01767   -0.01008   -0.00012
 36 Pd   -0.00352    0.00495   -0.02554
 37 Pd   -0.00175    0.00468    0.00776
 38 Pd    0.00159    0.01165    0.03316

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.891    13.890   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.076    69.076   1.3% ||
Hamiltonian:                                14.096     0.064   0.0% |
 Atomic:                                     4.694     3.706   0.1% |
  XC Correction:                             0.987     0.987   0.0% |
 Calculate atomic Hamiltonians:              5.503     5.503   0.1% |
 Communicate:                                0.216     0.216   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.579     3.579   0.1% |
LCAO initialization:                        62.453     0.395   0.0% |
 LCAO eigensolver:                           4.753     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.406     0.406   0.0% |
  Orbital Layouts:                           0.388     0.388   0.0% |
  Potential matrix:                          3.848     3.848   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              56.147    56.147   1.1% |
 Set positions (LCAO WFS):                   1.158     0.261   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.610     0.610   0.0% |
  ST tci:                                    0.224     0.224   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.715     0.715   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                4973.711   207.916   4.0% |-|
 Davidson:                                4133.725   827.585  16.0% |-----|
  Apply H:                                 392.481   383.726   7.4% |--|
   HMM T:                                    8.755     8.755   0.2% |
  Subspace diag:                           692.575     0.036   0.0% |
   calc_h_matrix:                          498.495   112.534   2.2% ||
    Apply H:                               385.961   376.900   7.3% |--|
     HMM T:                                  9.061     9.061   0.2% |
   diagonalize:                             13.754    13.754   0.3% |
   rotate_psi:                             180.290   180.290   3.5% ||
  calc. matrices:                         1474.758   704.813  13.6% |----|
   Apply H:                                769.945   752.749  14.6% |-----|
    HMM T:                                  17.196    17.196   0.3% |
  diagonalize:                             403.242   403.242   7.8% |--|
  rotate_psi:                              343.085   343.085   6.6% |--|
 Density:                                  374.309     0.006   0.0% |
  Atomic density matrices:                   1.704     1.704   0.0% |
  Mix:                                     149.848   149.848   2.9% ||
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          222.646   222.640   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              241.660     1.477   0.0% |
  Atomic:                                   43.228    21.447   0.4% |
   XC Correction:                           21.782    21.782   0.4% |
  Calculate atomic Hamiltonians:           114.606   114.606   2.2% ||
  Communicate:                               3.695     3.695   0.1% |
  Poisson:                                   0.788     0.788   0.0% |
  XC 3D grid:                               77.866    77.866   1.5% ||
 Orthonormalize:                            16.101     0.003   0.0% |
  calc_s_matrix:                             2.475     2.475   0.0% |
  inverse-cholesky:                          0.251     0.251   0.0% |
  projections:                               9.289     9.289   0.2% |
  rotate_psi_s:                              4.082     4.082   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.886    29.886   0.6% |
-------------------------------------------------------------------
Total:                                              5163.857 100.0%

Memory usage: 952.59 MiB
Date: Mon Mar 27 07:28:30 2023
