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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 04:38:15 2023
Arch:   x86_64
Pid:    2204
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: -8766591.846592

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: 174.31 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 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 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 04:40:20  -144.072776
iter:   2 04:40:58  -133.910742  -1.33  -1.20
iter:   3 04:41:36  -131.427275  -1.43  -1.27
iter:   4 04:42:14  -158.864220  -0.75  -1.31
iter:   5 04:42:52  -123.977553  -0.91  -1.29
iter:   6 04:43:30  -115.455289  -1.72  -1.72
iter:   7 04:44:08  -114.598305  -2.20  -1.78
iter:   8 04:44:46  -113.850345  -1.97  -1.82
iter:   9 04:45:24  -111.825629  -2.68  -1.86
iter:  10 04:46:03  -111.701673  -2.58  -2.01
iter:  11 04:46:42  -111.524037  -2.79  -2.10
iter:  12 04:47:20  -111.553754c -3.39  -2.21
iter:  13 04:47:58  -111.569076c -3.27  -2.23
iter:  14 04:48:37  -111.271992  -3.14  -2.30
iter:  15 04:49:15  -111.206053  -3.19  -2.51
iter:  16 04:49:54  -111.193072c -3.90  -2.77
iter:  17 04:50:31  -111.184821c -3.93  -2.82
iter:  18 04:51:09  -111.176272c -4.30  -2.92
iter:  19 04:51:48  -111.177260c -4.79  -2.98
iter:  20 04:52:26  -111.174140c -4.86  -2.97
iter:  21 04:53:03  -111.173593c -4.89  -3.03
iter:  22 04:53:41  -111.174249c -5.27  -3.08
iter:  23 04:54:21  -111.174886c -5.28  -3.12
iter:  24 04:54:59  -111.177064c -4.92  -3.18
iter:  25 04:55:38  -111.175835c -5.46  -3.23
iter:  26 04:56:15  -111.175175c -5.78  -3.34
iter:  27 04:56:54  -111.173376c -4.95  -3.44
iter:  28 04:57:32  -111.173134c -5.79  -3.82
iter:  29 04:58:09  -111.173265c -5.94  -3.91
iter:  30 04:58:48  -111.173405c -5.97  -4.06c
iter:  31 04:59:27  -111.173423c -6.83  -4.20c
iter:  32 05:00:05  -111.173410c -7.43c -4.17c

Converged after 32 iterations.

Dipole moment: (-2.272248, -1.423227, 0.047341) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -182.485338
Potential:      +22.583675
External:        +0.000000
XC:             +52.340775
Entropy (-ST):   -2.078246
Local:           -2.573399
--------------------------
Free energy:   -112.212533
Extrapolated:  -111.173410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42174    1.45230
  0   288     -0.38944    1.31500
  0   289     -0.37652    1.25571
  0   290     -0.35688    1.16184

  1   287     -0.40574    1.38642
  1   288     -0.39012    1.31807
  1   289     -0.36839    1.21732
  1   290     -0.35267    1.14129


Fermi level: -0.32422

No gap

Forces in eV/Ang:
  0 Pd    0.18111    0.00030    0.44893
  1 Pd    0.15757    0.06329    0.30436
  2 Au    0.11759   -0.08015   -0.41742
  3 Pd   -0.04281    0.05392   -0.07579
  4 Pd    0.01881    0.08721   -0.25811
  5 Pd   -0.05232   -0.04007   -0.36726
  6 Pd   -0.02407    0.38639   -0.25483
  7 Au   -0.34262   -0.03940   -0.42794
  8 Pd    0.10078    0.26581   -0.03325
  9 Au    0.09859   -0.19971   -0.35128
 10 Pd   -0.10768    0.22913    0.12825
 11 Au    0.34444   -0.16404   -0.07688
 12 Au   -0.32577    0.21579    0.26985
 13 Pd   -0.00561   -0.15864    0.05439
 14 Au    0.12979    0.20565    0.45735
 15 Pd    0.07867    0.20576   -0.02309
 16 Pd    0.13135    0.23468    0.09561
 17 Pd   -0.22253   -0.20802   -0.01288
 18 Pd    0.21990    0.18737    0.25395
 19 Pd    0.13638   -0.13426    0.40351
 20 Pd    0.04605   -0.12210    0.09496
 21 Pd    0.07522    0.00074    0.01606
 22 Pd   -0.29514    0.26241   -0.04018
 23 Pd   -0.00704    0.08256   -0.20448
 24 Pd   -0.12585   -0.00137    0.23117
 25 Pd   -0.05605   -0.02742   -0.15793
 26 Pd    0.10162   -0.00408   -0.19950
 27 Pd   -0.11955   -0.29650   -0.34232
 28 Pd   -0.20906   -0.22369    0.20344
 29 Pd    0.06798   -0.26051    0.23962
 30 Pd   -0.02948    0.00613   -0.13272
 31 Pd   -0.10206   -0.36626    0.19559
 32 Pd    0.14006    0.24275   -0.22534
 33 Pd   -0.18088   -0.17981    0.11575
 34 Au    0.08829   -0.02406   -0.33355
 35 Pd    0.35780   -0.04634    0.20359
 36 Pd   -0.20973   -0.06020   -0.12865
 37 Au   -0.22038   -0.24914    0.28624
 38 Au    0.09105    0.15702    0.08562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297759    0.000030   10.113907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090237    2.204541   10.099450    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599158    4.022039   10.846497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788286    1.837235   10.880660    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281528    3.672407   11.681653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479583    1.461467   11.670738    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969488    3.335956   12.501206    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142802    1.095165   12.483895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700061    2.957529   13.342589    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905010    0.712766   13.310786    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371464    2.587493   14.177964    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621843    0.349965   14.157451    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.041902    2.219790   15.011349    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279087   -0.015864   14.989803    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805546    1.852408   15.849324    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595266    4.050630   15.801280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497950    1.488942   16.632375    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.257394    3.642884   16.621526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199053    1.117843   17.467434    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985533    3.283891   17.482390    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899756    0.720527   18.270760    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697505    2.931023   18.262870    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557885    0.392610   19.076471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381527    2.572836   19.060042    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856726    4.396286   10.092131    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658538    6.591893   10.053221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392394    6.227857   10.868289    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062525    5.832247   11.673232    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745822    5.473160   12.547033    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491614    5.103109   13.369876    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174115    4.763404   14.151868    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653938    6.558008   15.003923    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883317    4.420698   14.961830    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364144    6.210285   15.815164    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.083308    5.859491   16.589460    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802508    5.490894   17.462398    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463843    5.123140   18.248399    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155026    4.737878   19.109113    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.981000    6.976705   19.089051    ( 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 05:01:22  -116.502742  -1.41
iter:   2 05:02:03  -136.839830  -1.35  -1.85
iter:   3 05:02:42  -114.498909  -1.79  -1.54
iter:   4 05:03:20  -112.436276  -2.38  -2.01
iter:   5 05:04:03  -111.934695  -2.74  -2.21
iter:   6 05:04:46  -111.587357  -3.38  -2.29
iter:   7 05:05:28  -111.459077  -2.96  -2.51
iter:   8 05:06:07  -111.435725c -3.86  -2.70
iter:   9 05:06:49  -111.421646c -3.70  -2.79
iter:  10 05:07:31  -111.418500c -4.35  -2.93
iter:  11 05:08:10  -111.427618c -4.62  -3.01
iter:  12 05:08:51  -111.416820c -4.69  -2.93
iter:  13 05:09:33  -111.413936c -4.50  -3.14
iter:  14 05:10:16  -111.413867c -4.97  -3.27
iter:  15 05:10:55  -111.413148c -5.12  -3.42
iter:  16 05:11:37  -111.413130c -5.07  -3.57
iter:  17 05:12:18  -111.413493c -5.53  -3.61
iter:  18 05:12:58  -111.412437c -5.84  -3.54
iter:  19 05:13:39  -111.412532c -6.22  -3.71
iter:  20 05:14:21  -111.412235c -5.92  -3.76
iter:  21 05:15:03  -111.412121c -6.00  -3.85
iter:  22 05:15:43  -111.412052c -6.30  -3.92
iter:  23 05:16:25  -111.412451c -6.32  -4.04c
iter:  24 05:17:06  -111.412220c -6.35  -3.85
iter:  25 05:17:46  -111.412122c -7.07  -4.26c
iter:  26 05:18:28  -111.412197c -6.80  -4.38c
iter:  27 05:19:10  -111.412157c -6.89  -4.47c
iter:  28 05:19:52  -111.412144c -7.28  -4.61c
iter:  29 05:20:32  -111.412141c -7.60c -4.72c

Converged after 29 iterations.

Dipole moment: (-2.650504, -2.085586, 0.132320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -186.453552
Potential:      +25.490582
External:        +0.000000
XC:             +53.219755
Entropy (-ST):   -2.079339
Local:           -2.629257
--------------------------
Free energy:   -112.451811
Extrapolated:  -111.412141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42700    1.43738
  0   288     -0.39483    1.29872
  0   289     -0.38417    1.24944
  0   290     -0.37019    1.18287

  1   287     -0.41665    1.39461
  1   288     -0.40174    1.32988
  1   289     -0.37181    1.19068
  1   290     -0.35922    1.12936


Fermi level: -0.33320

No gap

Forces in eV/Ang:
  0 Pd    0.07971   -0.07448    0.05774
  1 Pd    0.13208    0.06428    0.08042
  2 Au    0.05973    0.03483   -0.24566
  3 Pd    0.02985    0.04620   -0.04732
  4 Pd   -0.08876    0.03931   -0.18057
  5 Pd   -0.14521    0.03214   -0.20425
  6 Pd   -0.08097   -0.09843    0.12025
  7 Au   -0.02662    0.07259    0.28396
  8 Pd    0.00388   -0.08878   -0.00663
  9 Au   -0.06743    0.05744    0.15995
 10 Pd   -0.03810   -0.03322   -0.08030
 11 Au   -0.01933    0.07609   -0.01509
 12 Au    0.14993   -0.09700   -0.11956
 13 Pd    0.08338    0.10062   -0.10358
 14 Au   -0.06534   -0.05083   -0.15830
 15 Pd   -0.03374   -0.00543    0.01909
 16 Pd    0.04627   -0.03496   -0.00870
 17 Pd    0.01105    0.08382    0.08953
 18 Pd    0.15114    0.00413    0.21488
 19 Pd    0.03754    0.09729    0.26923
 20 Pd    0.00158   -0.06650    0.12171
 21 Pd    0.05853    0.05701    0.13700
 22 Pd   -0.03662    0.01010   -0.04067
 23 Pd   -0.04492    0.00405   -0.03448
 24 Pd    0.00671    0.00276    0.04085
 25 Pd    0.02025   -0.10373   -0.07699
 26 Pd    0.02456   -0.03147   -0.14363
 27 Pd   -0.15762   -0.10255   -0.21636
 28 Pd    0.04488    0.07806   -0.04706
 29 Pd    0.03249    0.01235   -0.08676
 30 Pd   -0.01879   -0.04181   -0.08428
 31 Pd    0.00953    0.13366   -0.04719
 32 Pd   -0.01575   -0.12687    0.04465
 33 Pd    0.04228    0.02992    0.00905
 34 Au    0.01606   -0.07165    0.16746
 35 Pd    0.01934   -0.03015    0.18464
 36 Pd   -0.02702   -0.02538    0.02183
 37 Au   -0.09755    0.04182   -0.01440
 38 Au   -0.09735   -0.00051   -0.09965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309676   -0.007439   10.129412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106902    2.212362   10.114105    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607696    4.023802   10.812810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790357    1.843039   10.874272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273025    3.678239   11.657946    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463875    1.463827   11.642292    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960840    3.334432   12.507765    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132720    1.101599   12.503144    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702630    2.954367   13.341205    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900373    0.714212   13.319244    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365310    2.589114   14.172678    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.627352    0.354056   14.154273    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049907    2.214720   15.005184    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287335   -0.009195   14.980582    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801794    1.851753   15.843325    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593581    4.054535   15.802697    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505435    1.490508   16.633570    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.253691    3.646799   16.630234    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218980    1.122310   17.494495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992251    3.290753   17.518141    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900911    0.711211   18.285031    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705007    2.936762   18.276969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547827    0.399299   19.071520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376866    2.575028   19.052159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854678    4.396533   10.101231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659359    6.580888   10.042078    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397057    6.224610   10.849557    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044118    5.815541   11.644111    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745806    5.476158   12.546709    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496345    5.098714   13.366349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171592    4.759339   14.140538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652688    6.563504   15.003416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884765    4.413213   14.961438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364476    6.209399   15.818576    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086830    5.851778   16.599056    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812188    5.486866   17.485335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456595    5.119290   18.247808    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.140468    4.736688   19.113858    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.973198    6.980050   19.080900    ( 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 05:21:36  -112.948897  -2.04
iter:   2 05:22:17  -114.870470  -2.06  -2.12
iter:   3 05:22:54  -113.635852  -2.36  -2.00
iter:   4 05:23:32  -111.576269  -3.07  -2.09
iter:   5 05:24:14  -111.509473  -3.73  -2.76
iter:   6 05:24:55  -111.496063c -4.05  -2.92
iter:   7 05:25:36  -111.491415c -4.35  -3.07
iter:   8 05:26:18  -111.490613c -4.63  -3.20
iter:   9 05:26:59  -111.489578c -5.10  -3.29
iter:  10 05:27:38  -111.489421c -5.08  -3.34
iter:  11 05:28:20  -111.489509c -5.43  -3.46
iter:  12 05:29:02  -111.488123c -5.45  -3.49
iter:  13 05:29:43  -111.488122c -5.74  -3.72
iter:  14 05:30:23  -111.487875c -5.84  -3.86
iter:  15 05:31:04  -111.487936c -6.05  -4.00c
iter:  16 05:31:45  -111.487702c -6.23  -4.05c
iter:  17 05:32:25  -111.487687c -6.54  -4.20c
iter:  18 05:33:07  -111.487642c -6.91  -4.14c
iter:  19 05:33:50  -111.487604c -6.89  -4.38c
iter:  20 05:34:29  -111.487652c -7.23  -4.51c
iter:  21 05:35:09  -111.487657c -7.31  -4.62c
iter:  22 05:35:51  -111.487688c -7.48c -4.76c

Converged after 22 iterations.

Dipole moment: (-3.003801, -2.436541, 0.177311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -190.495972
Potential:      +28.818028
External:        +0.000000
XC:             +53.834630
Entropy (-ST):   -2.068645
Local:           -2.610052
--------------------------
Free energy:   -112.522010
Extrapolated:  -111.487688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43094    1.43011
  0   288     -0.40053    1.29856
  0   289     -0.39091    1.25415
  0   290     -0.37311    1.16924

  1   287     -0.42563    1.40820
  1   288     -0.40914    1.33729
  1   289     -0.37290    1.16820
  1   290     -0.36107    1.11020


Fermi level: -0.33894

No gap

Forces in eV/Ang:
  0 Pd    0.07402   -0.01732    0.01604
  1 Pd    0.05944   -0.00547    0.06830
  2 Au   -0.00011    0.02666   -0.13566
  3 Pd    0.01093    0.01129    0.00727
  4 Pd   -0.08223   -0.04670   -0.12593
  5 Pd   -0.05281    0.01495   -0.11807
  6 Pd   -0.01723   -0.06849    0.10536
  7 Au   -0.04738    0.01936    0.08314
  8 Pd   -0.00137   -0.02532   -0.08398
  9 Au    0.01491   -0.01639   -0.01763
 10 Pd    0.00250   -0.00670   -0.05208
 11 Au   -0.02250    0.01550   -0.05827
 12 Au    0.03789    0.02331    0.10039
 13 Pd   -0.00584   -0.00373    0.02762
 14 Au   -0.01084   -0.02167    0.03004
 15 Pd   -0.04336   -0.03288    0.00376
 16 Pd    0.02757   -0.07001   -0.03471
 17 Pd    0.09540    0.01848   -0.02726
 18 Pd    0.09463    0.01441    0.06622
 19 Pd    0.04448    0.03144    0.13687
 20 Pd    0.01847    0.00403    0.05777
 21 Pd   -0.00433   -0.00660    0.04974
 22 Pd    0.00459   -0.02586   -0.01339
 23 Pd   -0.03928   -0.01932    0.03505
 24 Pd    0.04959   -0.01450    0.01072
 25 Pd    0.03151   -0.00291    0.02057
 26 Pd   -0.05721    0.03387   -0.08230
 27 Pd   -0.09268   -0.00147   -0.09194
 28 Pd    0.04643    0.02049   -0.07211
 29 Pd   -0.00872    0.05133   -0.12413
 30 Pd    0.00695    0.00396   -0.00700
 31 Pd    0.00153    0.05417    0.02489
 32 Pd   -0.03208   -0.04080    0.08580
 33 Pd    0.05944    0.04734   -0.03684
 34 Au    0.04770   -0.02560    0.02354
 35 Pd   -0.04441   -0.01398    0.09047
 36 Pd    0.02451    0.00780    0.05896
 37 Au   -0.07207    0.08420    0.01361
 38 Au   -0.11230   -0.01707   -0.03125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329261   -0.013663   10.144797    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126080    2.215921   10.135596    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613122    4.027858   10.770338    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792522    1.848209   10.871509    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256227    3.674614   11.623658    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447516    1.466800   11.605684    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953777    3.327671   12.524382    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.116203    1.107177   12.519956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704869    2.952200   13.326785    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901825    0.709776   13.315970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361498    2.591673   14.163542    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.630649    0.356367   14.142563    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055573    2.218776   15.021668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290170   -0.008676   14.981370    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799951    1.850577   15.851045    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586886    4.053699   15.803665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514947    1.483039   16.629801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264356    3.648951   16.629784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246053    1.129026   17.520792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004159    3.297263   17.561592    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904962    0.705991   18.302045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708748    2.938390   18.291638    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540183    0.401584   19.066585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368363    2.574008   19.051507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860037    4.394325   10.110063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664050    6.574965   10.038191    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391398    6.228438   10.825257    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019319    5.803824   11.611658    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750564    5.478009   12.537637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498009    5.101573   13.347966    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171155    4.758156   14.132494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651071    6.570086   15.009590    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882091    4.406284   14.972082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371820    6.214265   15.815752    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.097161    5.843818   16.603082    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814107    5.482189   17.512941    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454497    5.117986   18.255301    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119474    4.746408   19.121815    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.952847    6.980857   19.073212    ( 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 05:36:51  -114.036569  -1.86
iter:   2 05:37:31  -116.263137  -1.86  -2.00
iter:   3 05:38:12  -114.492653  -2.20  -1.96
iter:   4 05:38:54  -111.664834  -2.95  -2.01
iter:   5 05:39:34  -111.569192  -3.54  -2.70
iter:   6 05:40:16  -111.550248c -3.98  -2.84
iter:   7 05:40:57  -111.542723c -4.22  -3.01
iter:   8 05:41:36  -111.541108c -4.41  -3.13
iter:   9 05:42:17  -111.543389c -4.90  -3.21
iter:  10 05:42:57  -111.538062c -4.94  -3.19
iter:  11 05:43:40  -111.538677c -5.25  -3.45
iter:  12 05:44:20  -111.537647c -5.28  -3.56
iter:  13 05:45:02  -111.537365c -5.65  -3.61
iter:  14 05:45:43  -111.537036c -5.68  -3.80
iter:  15 05:46:23  -111.537011c -5.95  -3.97
iter:  16 05:47:04  -111.537070c -6.25  -4.13c
iter:  17 05:47:45  -111.537101c -6.58  -4.15c
iter:  18 05:48:28  -111.537016c -6.75  -4.11c
iter:  19 05:49:09  -111.537108c -6.94  -4.35c
iter:  20 05:49:51  -111.537061c -7.11  -4.41c
iter:  21 05:50:33  -111.537110c -7.25  -4.48c
iter:  22 05:51:14  -111.537119c -7.31  -4.63c
iter:  23 05:51:56  -111.537131c -7.66c -4.77c

Converged after 23 iterations.

Dipole moment: (-2.863183, -2.323964, 0.168925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.231582
Potential:      +31.865421
External:        +0.000000
XC:             +54.466866
Entropy (-ST):   -2.054817
Local:           -2.610428
--------------------------
Free energy:   -112.564539
Extrapolated:  -111.537131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43748    1.42351
  0   288     -0.40952    1.30242
  0   289     -0.39991    1.25815
  0   290     -0.37608    1.14394

  1   287     -0.43659    1.41987
  1   288     -0.41790    1.33998
  1   289     -0.37830    1.15481
  1   290     -0.36293    1.07904


Fermi level: -0.34709

No gap

Forces in eV/Ang:
  0 Pd    0.04665    0.02057   -0.05418
  1 Pd   -0.01266   -0.04443    0.02565
  2 Au   -0.02851   -0.01150   -0.05480
  3 Pd    0.00092    0.00128    0.00185
  4 Pd   -0.02023   -0.05776   -0.03350
  5 Pd    0.03396   -0.01063   -0.03138
  6 Pd    0.00192    0.00562    0.06730
  7 Au   -0.01152   -0.01778    0.01527
  8 Pd   -0.01003    0.02449   -0.04654
  9 Au   -0.01126    0.02425    0.00008
 10 Pd    0.01077    0.02786   -0.01838
 11 Au   -0.01519    0.00909   -0.07128
 12 Au   -0.00464   -0.00418    0.09309
 13 Pd   -0.01775   -0.04596    0.04034
 14 Au    0.02871   -0.01124    0.03655
 15 Pd    0.02617   -0.01051   -0.01441
 16 Pd    0.02453   -0.01826   -0.03021
 17 Pd    0.02336   -0.00083   -0.01171
 18 Pd   -0.01597    0.00641   -0.00385
 19 Pd    0.01617    0.01017    0.05559
 20 Pd    0.02581    0.01373    0.01892
 21 Pd   -0.00424   -0.03334   -0.00368
 22 Pd    0.02805   -0.03632   -0.00459
 23 Pd   -0.00978   -0.00631    0.01901
 24 Pd    0.03522   -0.02368   -0.00573
 25 Pd    0.01564    0.06942    0.04003
 26 Pd   -0.05516    0.03335   -0.05310
 27 Pd   -0.00867    0.01013    0.03456
 28 Pd   -0.02118   -0.01428   -0.00016
 29 Pd   -0.02321    0.02317   -0.06833
 30 Pd   -0.01173    0.02288   -0.01365
 31 Pd    0.01186   -0.02904    0.02621
 32 Pd    0.02949    0.01416    0.02966
 33 Pd    0.01811   -0.01390   -0.05322
 34 Au    0.02927    0.01123   -0.02102
 35 Pd   -0.03296    0.01192    0.01072
 36 Pd    0.03282    0.00768    0.00551
 37 Au   -0.03664    0.05530    0.00899
 38 Au   -0.08241   -0.01784    0.03067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341525   -0.013661   10.143747    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131436    2.212362   10.146018    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612162    4.027438   10.748196    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793474    1.850557   10.869881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248706    3.667574   11.607958    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445698    1.466431   11.588824    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950905    3.326900   12.537666    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.109523    1.107202   12.529098    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704502    2.954393   13.317734    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899607    0.712485   13.317181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360911    2.596184   14.158342    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.630437    0.358852   14.130336    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057672    2.217880   15.035650    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290098   -0.013246   14.984879    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802624    1.848752   15.856017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588791    4.053010   15.802234    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521519    1.479632   16.625387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268555    3.650053   16.630020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253095    1.132053   17.530831    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009891    3.301242   17.584457    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909357    0.704864   18.310676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710473    2.935501   18.296813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540344    0.398640   19.064026    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364539    2.573466   19.052201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865214    4.390847   10.112859    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667134    6.580727   10.040390    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384085    6.232843   10.809828    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009758    5.799456   11.604129    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748598    5.477079   12.535930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496256    5.104194   13.334877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168980    4.760101   14.126803    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652075    6.568579   15.014073    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885834    4.405325   14.977821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375596    6.213097   15.808939    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.103654    5.842217   16.603058    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812190    5.482059   17.524256    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456896    5.117938   18.257242    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.107712    4.755203   19.125473    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.936613    6.979369   19.074148    ( 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 05:52:58  -112.030131  -2.52
iter:   2 05:53:40  -112.155770  -2.59  -2.35
iter:   3 05:54:20  -112.251809c -3.03  -2.38
iter:   4 05:55:02  -111.574372  -3.56  -2.28
iter:   5 05:55:43  -111.559093  -4.51  -3.00
iter:   6 05:56:24  -111.555535c -4.48  -3.22
iter:   7 05:57:06  -111.553579c -4.99  -3.35
iter:   8 05:57:47  -111.553452c -5.34  -3.50
iter:   9 05:58:29  -111.553128c -5.46  -3.57
iter:  10 05:59:10  -111.555243c -5.46  -3.67
iter:  11 05:59:52  -111.552632c -5.70  -3.40
iter:  12 06:00:33  -111.552463c -6.13  -3.96
iter:  13 06:01:14  -111.552483c -6.23  -4.02c
iter:  14 06:01:55  -111.552400c -6.49  -4.18c
iter:  15 06:02:37  -111.552448c -6.56  -4.30c
iter:  16 06:03:19  -111.552499c -6.90  -4.37c
iter:  17 06:03:59  -111.552362c -7.18  -4.23c
iter:  18 06:04:41  -111.552370c -7.28  -4.42c
iter:  19 06:05:22  -111.552333c -7.27  -4.58c
iter:  20 06:06:02  -111.552348c -7.77c -4.73c

Converged after 20 iterations.

Dipole moment: (-2.524906, -2.065024, 0.139107) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.919420
Potential:      +33.252496
External:        +0.000000
XC:             +54.750525
Entropy (-ST):   -2.048495
Local:           -2.611701
--------------------------
Free energy:   -112.576596
Extrapolated:  -111.552348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44157    1.42250
  0   288     -0.41363    1.30135
  0   289     -0.40456    1.25959
  0   290     -0.37771    1.13065

  1   287     -0.44107    1.42042
  1   288     -0.42214    1.33955
  1   289     -0.38272    1.15519
  1   290     -0.36436    1.06456


Fermi level: -0.35143

No gap

Forces in eV/Ang:
  0 Pd    0.02623    0.01556   -0.03036
  1 Pd   -0.02697   -0.02714    0.01358
  2 Au   -0.01557   -0.00891   -0.00540
  3 Pd   -0.00443   -0.00072    0.00710
  4 Pd    0.00744   -0.02257    0.00438
  5 Pd    0.04973   -0.02230   -0.00023
  6 Pd   -0.00929    0.01886    0.01738
  7 Au   -0.00508   -0.02851   -0.00560
  8 Pd    0.00650    0.02401   -0.01635
  9 Au   -0.01228    0.02342    0.01747
 10 Pd    0.01253    0.01834    0.00137
 11 Au   -0.00567    0.01726   -0.04590
 12 Au   -0.01729    0.00828    0.06281
 13 Pd   -0.02024   -0.02321    0.02013
 14 Au    0.03139    0.00316    0.02545
 15 Pd    0.02922   -0.00893   -0.00626
 16 Pd    0.00654   -0.00035   -0.02724
 17 Pd    0.00847   -0.00065   -0.00038
 18 Pd   -0.03525   -0.00439   -0.00031
 19 Pd   -0.00700    0.00003    0.01440
 20 Pd    0.01297    0.00399   -0.00916
 21 Pd    0.00907   -0.02069   -0.02332
 22 Pd    0.01428   -0.01545   -0.01839
 23 Pd    0.00517    0.00190    0.01000
 24 Pd   -0.01045   -0.00246    0.00135
 25 Pd   -0.00735    0.05263    0.03982
 26 Pd   -0.02174    0.01145   -0.01400
 27 Pd    0.02541    0.00984    0.02406
 28 Pd   -0.02170   -0.00773    0.00929
 29 Pd   -0.01813    0.00964   -0.05099
 30 Pd   -0.01160    0.00640    0.00627
 31 Pd    0.01544   -0.02937    0.02866
 32 Pd    0.02411   -0.00261    0.02885
 33 Pd    0.01127   -0.01421   -0.04166
 34 Au   -0.00056   -0.00317   -0.02687
 35 Pd    0.00039    0.01557   -0.01057
 36 Pd   -0.00408    0.00346   -0.02342
 37 Au   -0.01093    0.01094    0.01093
 38 Au   -0.03533   -0.00529    0.04824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350157   -0.012270   10.139903    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130754    2.208073   10.152304    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610313    4.026485   10.737665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793444    1.851696   10.869962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246346    3.662535   11.601506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450678    1.463426   11.581086    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947722    3.328234   12.545650    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.106218    1.103857   12.534164    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705460    2.957575   13.312298    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896544    0.717171   13.321642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362149    2.599857   14.156018    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.629377    0.362956   14.119647    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057383    2.218014   15.048144    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287966   -0.016921   14.987843    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807308    1.848148   15.859779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593100    4.051363   15.801133    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525018    1.478013   16.619893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271473    3.651190   16.630885    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252070    1.132443   17.536418    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011135    3.303520   17.596792    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912627    0.704361   18.313383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712971    2.932237   18.296556    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541974    0.395649   19.060037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363553    2.573589   19.053571    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865334    4.389488   10.114460    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667243    6.588945   10.046086    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378881    6.235572   10.801386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008619    5.798418   11.602568    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745469    5.476543   12.536047    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493430    5.106618   13.322204    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166468    4.761138   14.125133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654714    6.565388   15.019269    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890174    4.403157   14.984523    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378999    6.211152   15.800841    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.105815    5.840355   16.600882    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811897    5.483907   17.528422    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456656    5.118164   18.254767    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.101288    4.760013   19.128158    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925286    6.978162   19.080355    ( 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 06:07:04  -111.658670  -2.96
iter:   2 06:07:46  -112.175874  -3.13  -2.71
iter:   3 06:08:28  -111.699027  -3.39  -2.33
iter:   4 06:09:09  -111.562040  -4.16  -2.63
iter:   5 06:09:53  -111.561938c -4.79  -3.43
iter:   6 06:10:33  -111.560126c -5.19  -3.45
iter:   7 06:11:15  -111.559727c -5.28  -3.62
iter:   8 06:11:56  -111.559378c -5.69  -3.75
iter:   9 06:12:37  -111.559289c -5.82  -3.92
iter:  10 06:13:18  -111.559454c -6.23  -4.10c
iter:  11 06:14:01  -111.559301c -6.45  -3.94
iter:  12 06:14:42  -111.559215c -6.71  -4.19c
iter:  13 06:15:23  -111.559269c -6.67  -4.34c
iter:  14 06:16:06  -111.559184c -7.11  -4.53c
iter:  15 06:16:47  -111.559232c -7.39  -4.61c
iter:  16 06:17:28  -111.559219c -7.49c -4.64c

Converged after 16 iterations.

Dipole moment: (-2.331583, -1.941516, 0.126301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.530564
Potential:      +33.752831
External:        +0.000000
XC:             +54.852256
Entropy (-ST):   -2.046082
Local:           -2.610701
--------------------------
Free energy:   -112.582260
Extrapolated:  -111.559219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44444    1.42305
  0   288     -0.41576    1.29866
  0   289     -0.40712    1.25878
  0   290     -0.37963    1.12666

  1   287     -0.44331    1.41840
  1   288     -0.42452    1.33797
  1   289     -0.38658    1.16073
  1   290     -0.36601    1.05920


Fermi level: -0.35416

No gap

Forces in eV/Ang:
  0 Pd    0.00116    0.00440   -0.02244
  1 Pd   -0.02064    0.00144   -0.00299
  2 Au   -0.00267   -0.00611    0.00029
  3 Pd    0.00363   -0.00048    0.00974
  4 Pd    0.00994    0.00832    0.00831
  5 Pd    0.01829   -0.00601   -0.00866
  6 Pd   -0.00746    0.00527   -0.00662
  7 Au    0.00513   -0.00805    0.00463
  8 Pd    0.00720    0.01135   -0.00555
  9 Au   -0.00955    0.01998    0.01898
 10 Pd    0.01166    0.00894    0.00095
 11 Au    0.00317    0.00333   -0.02345
 12 Au   -0.00697   -0.00256    0.01904
 13 Pd   -0.00111   -0.00577    0.00098
 14 Au    0.00630    0.00434    0.00695
 15 Pd    0.02259    0.00132   -0.01212
 16 Pd    0.00446    0.00781   -0.00723
 17 Pd   -0.01108   -0.00207    0.01792
 18 Pd   -0.02593   -0.01455    0.01236
 19 Pd   -0.00574   -0.01159   -0.00265
 20 Pd    0.00356    0.00398   -0.02127
 21 Pd    0.00935   -0.00301   -0.01819
 22 Pd   -0.00052   -0.00068   -0.02522
 23 Pd    0.00446    0.00478   -0.00167
 24 Pd   -0.01945    0.00092   -0.00302
 25 Pd   -0.00026    0.00224    0.02602
 26 Pd    0.00090   -0.00264    0.00104
 27 Pd    0.01246    0.00393    0.00181
 28 Pd   -0.00801   -0.00470    0.01760
 29 Pd   -0.00223    0.00409   -0.02221
 30 Pd   -0.00801    0.00292   -0.00059
 31 Pd    0.00219   -0.00961    0.00748
 32 Pd    0.00944   -0.00755    0.00892
 33 Pd    0.00040   -0.00548   -0.02476
 34 Au   -0.00481   -0.00176    0.00534
 35 Pd    0.00170    0.00609   -0.00867
 36 Pd   -0.00763    0.00013   -0.02539
 37 Au   -0.00278   -0.01183    0.01164
 38 Au   -0.00526   -0.00287    0.02965

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.000    20.999   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.561    80.561   1.4% ||
Hamiltonian:                                15.946     0.068   0.0% |
 Atomic:                                     4.757     3.719   0.1% |
  XC Correction:                             1.037     1.037   0.0% |
 Calculate atomic Hamiltonians:              6.359     6.359   0.1% |
 Communicate:                                0.291     0.291   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.426     4.426   0.1% |
LCAO initialization:                        54.700     0.384   0.0% |
 LCAO eigensolver:                           4.602     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.386     0.386   0.0% |
  Orbital Layouts:                           0.253     0.253   0.0% |
  Potential matrix:                          3.885     3.885   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              48.625    48.625   0.8% |
 Set positions (LCAO WFS):                   1.089     0.266   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.538     0.538   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.610     0.610   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                                5761.712   222.727   3.7% ||
 Davidson:                                4770.637   912.582  15.3% |-----|
  Apply H:                                 517.062   504.689   8.5% |--|
   HMM T:                                   12.374    12.374   0.2% |
  Subspace diag:                           859.379     0.044   0.0% |
   calc_h_matrix:                          649.511   133.596   2.2% ||
    Apply H:                               515.915   502.780   8.4% |--|
     HMM T:                                 13.135    13.135   0.2% |
   diagonalize:                             12.711    12.711   0.2% |
   rotate_psi:                             197.113   197.113   3.3% ||
  calc. matrices:                         1808.636   787.345  13.2% |----|
   Apply H:                               1021.291   996.821  16.7% |------|
    HMM T:                                  24.470    24.470   0.4% |
  diagonalize:                             329.357   329.357   5.5% |-|
  rotate_psi:                              343.620   343.620   5.8% |-|
 Density:                                  472.293     0.009   0.0% |
  Atomic density matrices:                   1.401     1.401   0.0% |
  Mix:                                     182.880   182.880   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          287.896   287.888   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              278.309     1.796   0.0% |
  Atomic:                                   39.137    19.207   0.3% |
   XC Correction:                           19.930    19.930   0.3% |
  Calculate atomic Hamiltonians:           140.632   140.632   2.4% ||
  Communicate:                               3.332     3.332   0.1% |
  Poisson:                                   1.013     1.013   0.0% |
  XC 3D grid:                               92.398    92.398   1.5% ||
 Orthonormalize:                            17.747     0.003   0.0% |
  calc_s_matrix:                             2.802     2.802   0.0% |
  inverse-cholesky:                          0.288     0.288   0.0% |
  projections:                               9.998     9.998   0.2% |
  rotate_psi_s:                              4.657     4.657   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.760    32.760   0.5% |
-------------------------------------------------------------------
Total:                                              5967.339 100.0%

Memory usage: 911.37 MiB
Date: Mon Mar 27 06:17:42 2023
