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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 05:44:23 2023
Arch:   x86_64
Pid:    89827
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: 174.17 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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:45:56  -146.116352
iter:   2 05:46:29  -138.714425  -1.27  -1.20
iter:   3 05:47:02  -142.039966  -1.58  -1.25
iter:   4 05:47:36  -137.825470  -1.36  -1.24
iter:   5 05:48:09  -125.999483  -0.75  -1.28
iter:   6 05:48:41  -121.603452  -1.24  -1.56
iter:   7 05:49:15  -115.785631  -1.88  -1.76
iter:   8 05:49:48  -113.675596  -2.02  -1.82
iter:   9 05:50:20  -113.087412  -2.20  -1.91
iter:  10 05:50:53  -113.668387  -2.44  -2.02
iter:  11 05:51:27  -112.642017  -2.93  -2.03
iter:  12 05:52:01  -112.554262  -3.25  -2.15
iter:  13 05:52:34  -112.413686c -3.04  -2.20
iter:  14 05:53:07  -112.293598c -3.02  -2.30
iter:  15 05:53:39  -112.250665c -3.27  -2.42
iter:  16 05:54:10  -112.365823c -3.51  -2.59
iter:  17 05:54:41  -112.229472c -4.00  -2.51
iter:  18 05:55:12  -112.220316c -4.02  -2.72
iter:  19 05:55:43  -112.216828c -4.09  -2.82
iter:  20 05:56:14  -112.216483c -4.42  -2.93
iter:  21 05:56:45  -112.210963c -4.52  -2.97
iter:  22 05:57:15  -112.212189c -5.14  -3.19
iter:  23 05:57:46  -112.214387c -4.76  -3.25
iter:  24 05:58:17  -112.210417c -5.21  -3.16
iter:  25 05:58:47  -112.208317c -5.50  -3.48
iter:  26 05:59:18  -112.208780c -6.03  -3.77
iter:  27 05:59:49  -112.208288c -6.08  -3.80
iter:  28 06:00:20  -112.208631c -6.40  -3.89
iter:  29 06:00:51  -112.208316c -6.49  -3.99
iter:  30 06:01:21  -112.208742c -6.66  -3.91
iter:  31 06:01:52  -112.208482c -6.77  -4.06c
iter:  32 06:02:23  -112.208660c -7.04  -4.18c
iter:  33 06:02:53  -112.208456c -6.92  -4.30c
iter:  34 06:03:24  -112.208611c -7.39  -4.35c
iter:  35 06:03:55  -112.208410c -7.58c -4.45c

Converged after 35 iterations.

Dipole moment: (0.526688, -0.356627, 0.040516) |e|*Ang

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

Kinetic:       -187.188684
Potential:      +21.268262
External:        +0.000000
XC:             +57.599587
Entropy (-ST):   -2.199015
Local:           -2.788067
--------------------------
Free energy:   -113.307917
Extrapolated:  -112.208410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42126    1.45149
  0   291     -0.38629    1.30202
  0   292     -0.36328    1.19418
  0   293     -0.32786    1.01955

  1   290     -0.38410    1.29203
  1   291     -0.36718    1.21285
  1   292     -0.34266    1.09332
  1   293     -0.32607    1.01062


Fermi level: -0.32395

No gap

Forces in eV/Ang:
  0 Pd    0.17909    0.06671    0.55872
  1 Au   -0.07381   -0.10756   -0.23755
  2 Pd    0.01704    0.06834    0.09988
  3 Pd    0.26874   -0.03110    0.00722
  4 Pd   -0.32655    0.07456   -0.23039
  5 Pd   -0.02081    0.05955   -0.29759
  6 Au    0.03057    0.16350    0.13713
  7 Pd   -0.26056   -0.18474    0.07682
  8 Pd    0.13199    0.11911   -0.00340
  9 Pd   -0.06523   -0.15259    0.06206
 10 Pd    0.16860    0.20095   -0.07287
 11 Au   -0.06627   -0.10464   -0.20360
 12 Pd   -0.03571   -0.10857    0.10844
 13 Pd    0.28547   -0.06768   -0.07032
 14 Pd   -0.37088   -0.00536   -0.14199
 15 Pd   -0.00834    0.12995   -0.53993
 16 Au    0.25859   -0.07082    0.04387
 17 Pd    0.28464   -0.11205   -0.27065
 18 Pd    0.24442    0.17311    0.19196
 19 Pd   -0.10538   -0.17977    0.13143
 20 Pd   -0.01595    0.10448   -0.06871
 21 Au   -0.32154   -0.18990    0.58911
 22 Pd    0.03433    0.08238    0.05667
 23 Pd    0.20673   -0.13530    0.00241
 24 Pd    0.09429    0.14679    0.09952
 25 Pd    0.03884   -0.21737    0.14183
 26 Pd   -0.12408   -0.02224   -0.07379
 27 Pd   -0.07185    0.02849   -0.37179
 28 Pd    0.10700    0.13696    0.04994
 29 Pd   -0.08175   -0.16614    0.01405
 30 Pd   -0.02846   -0.05740    0.18215
 31 Pd    0.00739    0.11372   -0.24263
 32 Pd   -0.05072   -0.00457   -0.13164
 33 Pd   -0.09453   -0.11996   -0.10091
 34 Pd    0.10831   -0.09902   -0.07369
 35 Au   -0.17501    0.25101    0.49155
 36 Au   -0.04065    0.22944    0.43885
 37 Au    0.10757   -0.01280    0.09284
 38 Pd   -0.23029   -0.00092   -0.42353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297556    0.006671   10.124885    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067099    2.187455   10.045259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589103    4.036889   10.898227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819441    1.828733   10.888961    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246992    3.671141   11.684425    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482735    1.471429   11.677705    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974953    3.313667   12.540402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151007    1.080631   12.534371    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703182    2.942860   13.345574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888628    0.717478   13.352120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399091    2.584675   14.157852    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580773    0.355905   14.144779    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070909    2.187354   14.995208    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308194   -0.006768   14.977332    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755479    1.831307   15.789390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586565    4.043049   15.749597    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510674    1.458393   16.627202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308112    3.652481   16.595749    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201506    1.116417   17.461236    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961358    3.279340   17.455182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893556    0.743185   18.254394    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657829    2.911958   18.320176    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590832    0.374606   19.086157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402905    2.551050   19.080730    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878741    4.411102   10.078966    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668028    6.572898   10.083197    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369824    6.226042   10.880860    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067294    5.864746   11.670285    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777427    5.509224   12.531683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476640    5.112546   13.347319    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174217    4.757051   14.183354    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664883    6.606006   14.960101    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864240    4.395966   14.971200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372778    6.216270   15.793498    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085311    5.851995   16.615445    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.749227    5.520630   17.491194    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.480750    5.152104   18.305149    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.187820    4.761512   19.089773    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948867    6.960911   19.038137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:04:47  -119.703145  -1.49
iter:   2 06:05:19  -158.455680  -1.13  -1.79
iter:   3 06:05:51  -117.796211  -1.82  -1.40
iter:   4 06:06:24  -112.874224  -2.19  -1.92
iter:   5 06:06:57  -112.598097  -2.79  -2.37
iter:   6 06:07:29  -112.523834  -3.35  -2.51
iter:   7 06:08:02  -112.497531c -3.58  -2.62
iter:   8 06:08:35  -112.463073c -3.91  -2.70
iter:   9 06:09:08  -112.455664c -3.99  -2.81
iter:  10 06:09:40  -112.444970c -4.29  -2.94
iter:  11 06:10:13  -112.441753c -4.73  -3.08
iter:  12 06:10:46  -112.440551c -4.59  -3.19
iter:  13 06:11:19  -112.441888c -4.98  -3.34
iter:  14 06:11:51  -112.441259c -5.33  -3.44
iter:  15 06:12:24  -112.442300c -5.15  -3.38
iter:  16 06:12:58  -112.439843c -5.58  -3.55
iter:  17 06:13:32  -112.440428c -5.57  -3.59
iter:  18 06:14:05  -112.440283c -5.94  -3.83
iter:  19 06:14:38  -112.440104c -6.18  -3.93
iter:  20 06:15:12  -112.439740c -6.21  -4.03c
iter:  21 06:15:45  -112.440063c -6.70  -4.11c
iter:  22 06:16:19  -112.439558c -6.82  -4.14c
iter:  23 06:16:52  -112.439840c -7.04  -4.23c
iter:  24 06:17:26  -112.439796c -7.11  -4.34c
iter:  25 06:18:00  -112.439785c -7.25  -4.47c
iter:  26 06:18:33  -112.439815c -7.39  -4.61c
iter:  27 06:19:07  -112.439932c -7.51c -4.72c

Converged after 27 iterations.

Dipole moment: (0.071743, -0.527149, 0.055400) |e|*Ang

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

Kinetic:       -196.518007
Potential:      +29.372239
External:        +0.000000
XC:             +58.584635
Entropy (-ST):   -2.189467
Local:           -2.784066
--------------------------
Free energy:   -113.534666
Extrapolated:  -112.439932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42672    1.43145
  0   291     -0.39617    1.29945
  0   292     -0.37275    1.18950
  0   293     -0.33606    1.00838

  1   290     -0.39457    1.29215
  1   291     -0.37696    1.20971
  1   292     -0.35254    1.09053
  1   293     -0.33061    0.98113


Fermi level: -0.33438

No gap

Forces in eV/Ang:
  0 Pd    0.12599    0.04231    0.26393
  1 Au    0.07473   -0.01691    0.05121
  2 Pd   -0.03145    0.02521    0.01355
  3 Pd    0.03483    0.01096    0.05633
  4 Pd   -0.04276    0.00867   -0.16535
  5 Pd   -0.04071    0.04965   -0.15518
  6 Au   -0.11160   -0.05606   -0.09684
  7 Pd   -0.04238    0.08777    0.04272
  8 Pd    0.02203   -0.06152   -0.05472
  9 Pd   -0.04186    0.03632   -0.08451
 10 Pd    0.05155   -0.04849   -0.08564
 11 Au    0.08767    0.01841   -0.04885
 12 Pd   -0.02058   -0.05572   -0.05680
 13 Pd    0.00880   -0.03617   -0.03815
 14 Pd    0.03115    0.06132   -0.00245
 15 Pd   -0.10491    0.00754    0.13705
 16 Au   -0.06207    0.05181   -0.06502
 17 Pd   -0.00048    0.04447    0.03102
 18 Pd    0.16713    0.05520    0.08215
 19 Pd    0.02426    0.01036    0.10989
 20 Pd    0.01783   -0.05082   -0.05122
 21 Au   -0.01048    0.07538    0.13504
 22 Pd   -0.02102   -0.01131   -0.02642
 23 Pd    0.09479    0.05684   -0.07243
 24 Pd    0.05000   -0.02750    0.10635
 25 Pd    0.06784   -0.02550    0.08291
 26 Pd   -0.07826   -0.00557   -0.08103
 27 Pd   -0.16406   -0.09885   -0.11989
 28 Pd    0.00590    0.01895    0.00028
 29 Pd    0.04692   -0.00073   -0.07947
 30 Pd    0.01908    0.05537   -0.05683
 31 Pd   -0.03229   -0.03328    0.05295
 32 Pd    0.03063    0.03541    0.10348
 33 Pd   -0.03383   -0.00822    0.02557
 34 Pd    0.04054   -0.06618   -0.08817
 35 Au    0.12392   -0.10164    0.16661
 36 Au   -0.07449   -0.06160    0.11328
 37 Au    0.00202   -0.04767   -0.01323
 38 Pd   -0.20990    0.05014   -0.19089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315782    0.012926   10.166802    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074244    2.183308   10.046348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585811    4.041198   10.901828    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828942    1.829368   10.895627    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235396    3.673662   11.660600    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477600    1.478387   11.653688    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962661    3.310508   12.531988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140798    1.087027   12.540879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708419    2.938165   13.339173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882456    0.718574   13.343604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408489    2.583154   14.146458    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589569    0.355906   14.134981    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067800    2.178696   14.990843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315024   -0.012332   14.971485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751533    1.838294   15.786215    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574255    4.046567   15.754464    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508756    1.462946   16.620570    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313850    3.655346   16.593828    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225823    1.126329   17.474650    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962019    3.276880   17.470575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895295    0.739432   18.247067    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650071    2.916816   18.347796    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589098    0.374974   19.084253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.418082    2.554873   19.072398    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886447    4.410908   10.093299    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676669    6.565522   10.095678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358241    6.224945   10.869981    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046846    5.853887   11.648841    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780288    5.514205   12.532732    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480405    5.109080   13.338408    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175846    4.762290   14.180486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661297    6.604470   14.961288    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866752    4.399971   14.980495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366939    6.212876   15.794403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092207    5.842321   16.603741    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760004    5.513977   17.520482    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.471303    5.149646   18.327192    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.190244    4.755735   19.090132    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919889    6.966694   19.007424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:19:57  -113.983494  -2.10
iter:   2 06:20:30  -127.077239  -1.75  -2.11
iter:   3 06:21:06  -113.764934  -2.27  -1.68
iter:   4 06:21:53  -112.575796  -2.81  -2.24
iter:   5 06:22:39  -112.538664  -3.46  -2.79
iter:   6 06:23:25  -112.520997c -4.04  -2.85
iter:   7 06:24:11  -112.516971c -4.53  -3.05
iter:   8 06:24:56  -112.509312c -4.39  -3.08
iter:   9 06:25:40  -112.509865c -4.98  -3.31
iter:  10 06:26:26  -112.507208c -5.22  -3.38
iter:  11 06:27:11  -112.507392c -5.19  -3.53
iter:  12 06:27:58  -112.507882c -5.50  -3.67
iter:  13 06:28:42  -112.507109c -5.69  -3.76
iter:  14 06:29:27  -112.507003c -6.11  -3.62
iter:  15 06:30:14  -112.507047c -5.96  -3.88
iter:  16 06:31:00  -112.506732c -6.28  -4.11c
iter:  17 06:31:44  -112.507057c -6.56  -4.11c
iter:  18 06:32:30  -112.506943c -6.78  -4.20c
iter:  19 06:33:16  -112.506724c -6.73  -4.31c
iter:  20 06:34:02  -112.506876c -7.03  -4.29c
iter:  21 06:34:47  -112.506808c -7.42c -4.53c

Converged after 21 iterations.

Dipole moment: (-0.537115, -0.876734, 0.093073) |e|*Ang

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

Kinetic:       -197.000127
Potential:      +29.662997
External:        +0.000000
XC:             +58.705918
Entropy (-ST):   -2.178668
Local:           -2.786262
--------------------------
Free energy:   -113.596142
Extrapolated:  -112.506808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43118    1.42100
  0   291     -0.40429    1.30448
  0   292     -0.37977    1.18954
  0   293     -0.34117    0.99886

  1   290     -0.40196    1.29387
  1   291     -0.38225    1.20148
  1   292     -0.35923    1.08890
  1   293     -0.33188    0.95242


Fermi level: -0.34140

No gap

Forces in eV/Ang:
  0 Pd    0.09749    0.00961    0.07476
  1 Au    0.09333   -0.00809    0.04106
  2 Pd   -0.03165   -0.00352   -0.03242
  3 Pd   -0.02760    0.01069    0.00972
  4 Pd    0.00714   -0.01630   -0.11618
  5 Pd   -0.02211    0.00836   -0.07127
  6 Au   -0.04022    0.00594    0.02264
  7 Pd   -0.00671    0.05888    0.05038
  8 Pd   -0.03214   -0.01858    0.00994
  9 Pd    0.02457    0.04554    0.00272
 10 Pd   -0.02759   -0.00334   -0.01930
 11 Au    0.02182    0.02873   -0.02736
 12 Pd    0.01378    0.02544   -0.01965
 13 Pd   -0.05904   -0.00753    0.00857
 14 Pd    0.06715    0.01205    0.00983
 15 Pd   -0.01257   -0.02964    0.12107
 16 Au   -0.02514    0.02434   -0.02096
 17 Pd   -0.05880    0.02793    0.00715
 18 Pd    0.02500   -0.02558   -0.00686
 19 Pd    0.05633    0.04010    0.05533
 20 Pd    0.06906   -0.05289   -0.01357
 21 Au    0.04889   -0.00461    0.06995
 22 Pd   -0.06235   -0.01998   -0.07898
 23 Pd    0.01208    0.04691   -0.07677
 24 Pd    0.03555   -0.04772    0.05553
 25 Pd    0.03697    0.03327    0.01544
 26 Pd   -0.01744    0.02090   -0.05380
 27 Pd   -0.12138   -0.07977   -0.00852
 28 Pd   -0.06535   -0.04160    0.03962
 29 Pd    0.04192    0.03644   -0.00142
 30 Pd    0.01255    0.01607   -0.08307
 31 Pd    0.00672   -0.03754    0.05996
 32 Pd    0.00718   -0.02553    0.02378
 33 Pd    0.00084    0.00993    0.01194
 34 Pd    0.02941    0.02117   -0.06747
 35 Au    0.01861   -0.03909    0.08427
 36 Au    0.02566   -0.04169    0.06156
 37 Au   -0.02721   -0.01416   -0.02710
 38 Pd   -0.11688    0.03257   -0.09890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339073    0.017269   10.198962    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090113    2.179345   10.050038    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580051    4.042897   10.899204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831117    1.830836   10.899351    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228623    3.672882   11.631956    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472255    1.482667   11.631120    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952880    3.312535   12.534608    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133156    1.095860   12.551787    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706771    2.935310   13.338644    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883486    0.724058   13.342121    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409342    2.584737   14.138892    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594911    0.359037   14.124984    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068502    2.178514   14.987789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311664   -0.016144   14.970058    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755974    1.842322   15.784913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568278    4.044736   15.767935    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507556    1.467276   16.615761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310170    3.659167   16.590850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240590    1.127717   17.480312    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969655    3.280035   17.485781    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906408    0.731339   18.241741    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651089    2.915196   18.375056    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579268    0.373036   19.072066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.427447    2.561659   19.057815    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895650    4.405297   10.107789    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685676    6.565568   10.103876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350246    6.227569   10.857189    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020505    5.838369   11.635917    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772387    5.511065   12.539883    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487083    5.111521   13.335537    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177953    4.765721   14.168970    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661300    6.599594   14.967889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868017    4.397204   14.985460    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363998    6.211802   15.795252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100376    5.841274   16.588558    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764076    5.509000   17.549248    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.471779    5.145319   18.349438    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.188156    4.751528   19.087215    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.889501    6.973597   18.976802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:35:54  -113.187005  -2.20
iter:   2 06:36:41  -118.683672  -2.14  -2.30
iter:   3 06:37:25  -112.928307  -2.55  -1.87
iter:   4 06:38:10  -112.561618  -3.25  -2.46
iter:   5 06:38:56  -112.563849  -3.77  -3.00
iter:   6 06:39:42  -112.547780c -4.37  -2.94
iter:   7 06:40:27  -112.544847c -4.60  -3.17
iter:   8 06:41:13  -112.542665c -4.73  -3.28
iter:   9 06:41:51  -112.542306c -5.13  -3.46
iter:  10 06:42:23  -112.541887c -5.26  -3.59
iter:  11 06:42:56  -112.544188c -5.47  -3.55
iter:  12 06:43:29  -112.541977c -5.56  -3.60
iter:  13 06:44:02  -112.541897c -6.07  -3.83
iter:  14 06:44:36  -112.542054c -5.96  -3.90
iter:  15 06:45:10  -112.541804c -6.32  -4.06c
iter:  16 06:45:43  -112.541811c -6.67  -4.17c
iter:  17 06:46:17  -112.541703c -6.71  -4.20c
iter:  18 06:46:50  -112.541911c -6.81  -4.33c
iter:  19 06:47:24  -112.541600c -7.08  -4.30c
iter:  20 06:47:57  -112.541751c -7.45c -4.45c

Converged after 20 iterations.

Dipole moment: (-0.603226, -1.216514, 0.132931) |e|*Ang

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

Kinetic:       -197.091741
Potential:      +29.694961
External:        +0.000000
XC:             +58.701824
Entropy (-ST):   -2.166596
Local:           -2.763497
--------------------------
Free energy:   -113.625049
Extrapolated:  -112.541751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43680    1.41555
  0   291     -0.41210    1.30842
  0   292     -0.38596    1.18592
  0   293     -0.34619    0.98924

  1   290     -0.40860    1.29251
  1   291     -0.38799    1.19570
  1   292     -0.36483    1.08225
  1   293     -0.33504    0.93358


Fermi level: -0.34834

No gap

Forces in eV/Ang:
  0 Pd    0.04696   -0.02954   -0.04539
  1 Au    0.07347    0.00551    0.02317
  2 Pd   -0.00202   -0.00329   -0.01469
  3 Pd   -0.03536    0.00436   -0.01584
  4 Pd   -0.00341   -0.04136   -0.05457
  5 Pd    0.00345   -0.01537    0.00698
  6 Au   -0.00097   -0.00880    0.02919
  7 Pd    0.01396   -0.00898    0.04049
  8 Pd   -0.00402    0.03785    0.02294
  9 Pd    0.00674   -0.00788    0.04499
 10 Pd   -0.05600    0.03518   -0.00375
 11 Au   -0.01223    0.02866   -0.01406
 12 Pd    0.00723    0.02523    0.05655
 13 Pd   -0.03319    0.02457    0.00638
 14 Pd    0.03773   -0.02260    0.03913
 15 Pd    0.01798   -0.00409    0.06248
 16 Au   -0.00327   -0.00899   -0.01239
 17 Pd    0.00570    0.01947   -0.03176
 18 Pd   -0.00545   -0.02519   -0.07102
 19 Pd    0.03067    0.01601   -0.00012
 20 Pd    0.01346   -0.02630    0.00585
 21 Au    0.04115   -0.00077    0.01127
 22 Pd   -0.03755   -0.03295   -0.05668
 23 Pd   -0.02993    0.00066   -0.02526
 24 Pd    0.00865   -0.01193    0.00168
 25 Pd   -0.00266    0.03024    0.01211
 26 Pd    0.01390    0.01612   -0.02306
 27 Pd   -0.01828    0.00073    0.01162
 28 Pd   -0.02742    0.00883    0.02126
 29 Pd   -0.01161    0.01715    0.00502
 30 Pd   -0.03460   -0.00523   -0.02443
 31 Pd   -0.00342   -0.02311    0.02438
 32 Pd    0.01326   -0.01964    0.03111
 33 Pd    0.03573   -0.00985   -0.03029
 34 Pd   -0.01432    0.00035   -0.03131
 35 Au    0.00070   -0.00600    0.01388
 36 Au    0.00918   -0.00603    0.00878
 37 Au   -0.00064    0.01663   -0.03788
 38 Pd   -0.03180    0.01779    0.00198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350137    0.014985   10.202740    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.102007    2.178934   10.053294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578652    4.043224   10.897468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828297    1.831617   10.898628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225800    3.668051   11.618592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471370    1.482157   11.626052    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950157    3.311605   12.537849    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132508    1.096529   12.559013    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706662    2.939138   13.340732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883803    0.723882   13.346599    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403722    2.589273   14.136154    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595006    0.362890   14.120674    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069152    2.180620   14.993880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308046   -0.014320   14.969996    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760507    1.840843   15.789043    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568382    4.044423   15.777511    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507023    1.467201   16.612944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311124    3.662275   16.586128    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244673    1.125972   17.473986    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974480    3.282051   17.489616    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909839    0.726677   18.240897    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655206    2.915166   18.383638    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573118    0.368854   19.063247    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.426843    2.562992   19.051788    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898888    4.403129   10.111607    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687553    6.568345   10.107889    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349526    6.229789   10.851381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012355    5.835141   11.633020    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768259    5.512275   12.543667    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486951    5.113484   13.334874    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174193    4.766048   14.164184    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660545    6.596017   14.971727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870014    4.394792   14.990755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367257    6.210014   15.791697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100604    5.840140   16.581316    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765651    5.507114   17.558445    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.472015    5.143912   18.356307    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.188100    4.752358   19.082299    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.878147    6.977335   18.969179    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:48:47  -112.675595  -2.94
iter:   2 06:49:21  -114.913460  -2.74  -2.63
iter:   3 06:49:54  -112.588804  -3.17  -2.04
iter:   4 06:50:27  -112.554637  -3.99  -3.00
iter:   5 06:51:01  -112.553596c -4.82  -3.39
iter:   6 06:51:35  -112.552249c -5.02  -3.45
iter:   7 06:52:08  -112.551881c -5.23  -3.58
iter:   8 06:52:41  -112.552034c -5.60  -3.72
iter:   9 06:53:15  -112.551806c -5.87  -3.84
iter:  10 06:53:48  -112.551988c -5.93  -3.63
iter:  11 06:54:22  -112.551905c -6.10  -4.03c
iter:  12 06:54:55  -112.551880c -6.48  -4.16c
iter:  13 06:55:29  -112.551689c -6.67  -4.25c
iter:  14 06:56:02  -112.551642c -6.79  -4.38c
iter:  15 06:56:35  -112.551814c -7.19  -4.51c
iter:  16 06:57:09  -112.551538c -7.31  -4.38c
iter:  17 06:57:43  -112.551606c -7.52c -4.53c

Converged after 17 iterations.

Dipole moment: (-0.451906, -1.447593, 0.160898) |e|*Ang

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

Kinetic:       -196.810058
Potential:      +29.440744
External:        +0.000000
XC:             +58.656895
Entropy (-ST):   -2.162869
Local:           -2.757753
--------------------------
Free energy:   -113.633041
Extrapolated:  -112.551606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43916    1.41704
  0   291     -0.41458    1.31060
  0   292     -0.38858    1.18892
  0   293     -0.34673    0.98197

  1   290     -0.41032    1.29122
  1   291     -0.38985    1.19502
  1   292     -0.36485    1.07244
  1   293     -0.33597    0.92830


Fermi level: -0.35034

No gap

Forces in eV/Ang:
  0 Pd    0.02666   -0.01233   -0.03319
  1 Au    0.02756   -0.00246    0.00515
  2 Pd    0.00060    0.00049    0.00157
  3 Pd   -0.00244    0.00321    0.00935
  4 Pd    0.00645   -0.02907   -0.02190
  5 Pd    0.00894   -0.01461    0.00927
  6 Au    0.00767    0.00207    0.04106
  7 Pd    0.00309   -0.00226    0.01143
  8 Pd   -0.01994    0.03104    0.01126
  9 Pd    0.00314    0.00458    0.03778
 10 Pd   -0.01734    0.02641   -0.00473
 11 Au   -0.01994    0.01255   -0.01345
 12 Pd    0.01035    0.01548    0.02126
 13 Pd   -0.01449    0.00822   -0.00113
 14 Pd    0.01026   -0.01785    0.03128
 15 Pd    0.02090    0.00740    0.03397
 16 Au    0.01193    0.00279   -0.00110
 17 Pd    0.00061   -0.00039   -0.00733
 18 Pd   -0.02243   -0.01720   -0.03179
 19 Pd    0.01905   -0.00571    0.00135
 20 Pd    0.00021   -0.00348    0.00473
 21 Au    0.01393   -0.01090   -0.00225
 22 Pd   -0.01930   -0.02004   -0.03510
 23 Pd   -0.01568   -0.00714   -0.02192
 24 Pd   -0.00020    0.00567    0.00539
 25 Pd   -0.00099    0.01136    0.01865
 26 Pd    0.00997    0.00411   -0.00505
 27 Pd    0.01746    0.00128    0.00475
 28 Pd   -0.01996   -0.00176    0.01287
 29 Pd   -0.01661    0.01174   -0.00659
 30 Pd   -0.00949   -0.01054   -0.03042
 31 Pd    0.00093   -0.01442    0.00878
 32 Pd   -0.00108   -0.01019    0.00658
 33 Pd    0.00612   -0.01439   -0.02233
 34 Pd    0.00061   -0.00100   -0.00735
 35 Au   -0.02049    0.01552    0.00325
 36 Au    0.01000    0.00360   -0.00656
 37 Au   -0.00272    0.00750   -0.03305
 38 Pd    0.00290    0.01389    0.00248

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.086    13.086   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     54.628    54.628   1.2% |
Hamiltonian:                                10.845     0.051   0.0% |
 Atomic:                                     3.549     2.745   0.1% |
  XC Correction:                             0.805     0.805   0.0% |
 Calculate atomic Hamiltonians:              4.158     4.158   0.1% |
 Communicate:                                0.163     0.163   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 2.891     2.891   0.1% |
LCAO initialization:                        48.444     0.380   0.0% |
 LCAO eigensolver:                           4.436     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.078     0.078   0.0% |
  Orbital Layouts:                           0.245     0.245   0.0% |
  Potential matrix:                          4.041     4.041   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              42.552    42.552   1.0% |
 Set positions (LCAO WFS):                   1.075     0.254   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.535     0.535   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.394     0.394   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                4257.886   196.338   4.5% |-|
 Davidson:                                3538.600   716.653  16.3% |------|
  Apply H:                                 346.260   338.146   7.7% |--|
   HMM T:                                    8.114     8.114   0.2% |
  Subspace diag:                           612.411     0.029   0.0% |
   calc_h_matrix:                          444.230    97.720   2.2% ||
    Apply H:                               346.510   337.824   7.7% |--|
     HMM T:                                  8.686     8.686   0.2% |
   diagonalize:                             14.414    14.414   0.3% |
   rotate_psi:                             153.737   153.737   3.5% ||
  calc. matrices:                         1299.569   612.305  13.9% |-----|
   Apply H:                                687.264   671.068  15.2% |-----|
    HMM T:                                  16.196    16.196   0.4% |
  diagonalize:                             251.591   251.591   5.7% |-|
  rotate_psi:                              312.116   312.116   7.1% |--|
 Density:                                  306.440     0.005   0.0% |
  Atomic density matrices:                   1.100     1.100   0.0% |
  Mix:                                     121.941   121.941   2.8% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          183.309   183.304   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              203.629     1.146   0.0% |
  Atomic:                                   33.273    14.402   0.3% |
   XC Correction:                           18.870    18.870   0.4% |
  Calculate atomic Hamiltonians:            96.982    96.982   2.2% ||
  Communicate:                               3.868     3.868   0.1% |
  Poisson:                                   0.741     0.741   0.0% |
  XC 3D grid:                               67.618    67.618   1.5% ||
 Orthonormalize:                            12.879     0.002   0.0% |
  calc_s_matrix:                             1.986     1.986   0.0% |
  inverse-cholesky:                          0.235     0.235   0.0% |
  projections:                               7.237     7.237   0.2% |
  rotate_psi_s:                              3.419     3.419   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.250    24.250   0.5% |
-------------------------------------------------------------------
Total:                                              4409.554 100.0%

Memory usage: 922.70 MiB
Date: Mon Mar 27 06:57:53 2023
