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

User:   lacmarco@node248.cluster
Date:   Sun Mar 26 01:35:41 2023
Arch:   x86_64
Pid:    69180
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: -8249978.888572

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: 172.09 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 01:37:22  -140.414064
iter:   2 01:38:00  -132.057837  -1.32  -1.21
iter:   3 01:38:38  -140.561039  -1.46  -1.26
iter:   4 01:39:15  -129.411364  -1.27  -1.23
iter:   5 01:39:52  -121.258922  -0.61  -1.32
iter:   6 01:40:30  -114.714689  -1.66  -1.70
iter:   7 01:41:07  -110.710030  -1.94  -1.80
iter:   8 01:41:45  -109.614956  -2.31  -1.84
iter:   9 01:42:22  -109.159956  -2.01  -1.93
iter:  10 01:42:59  -109.698749  -2.53  -2.09
iter:  11 01:43:36  -108.952105  -2.93  -2.08
iter:  12 01:44:14  -108.773547  -3.26  -2.18
iter:  13 01:44:52  -108.677552c -3.15  -2.23
iter:  14 01:45:29  -108.614240c -2.97  -2.30
iter:  15 01:46:06  -108.709728c -3.35  -2.40
iter:  16 01:46:43  -108.487053c -3.15  -2.41
iter:  17 01:47:21  -108.466498c -3.55  -2.66
iter:  18 01:47:59  -108.462492c -4.25  -2.82
iter:  19 01:48:36  -108.465577c -4.41  -2.93
iter:  20 01:49:14  -108.458507c -4.23  -2.94
iter:  21 01:49:51  -108.459790c -4.81  -3.28
iter:  22 01:50:29  -108.458315c -5.13  -3.38
iter:  23 01:51:07  -108.458903c -5.51  -3.40
iter:  24 01:51:44  -108.457519c -5.45  -3.52
iter:  25 01:52:21  -108.457653c -5.64  -3.75
iter:  26 01:52:59  -108.457305c -6.26  -3.81
iter:  27 01:53:36  -108.457517c -6.62  -3.86
iter:  28 01:54:13  -108.457169c -6.20  -3.92
iter:  29 01:54:52  -108.457697c -6.42  -3.99
iter:  30 01:55:29  -108.457231c -6.57  -4.03c
iter:  31 01:56:07  -108.457283c -7.35  -4.28c
iter:  32 01:56:44  -108.457249c -7.05  -4.37c
iter:  33 01:57:21  -108.457410c -7.20  -4.35c
iter:  34 01:57:58  -108.457345c -7.65c -4.59c

Converged after 34 iterations.

Dipole moment: (-0.885865, -0.883568, 0.124638) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -176.649897
Potential:      +18.255655
External:        +0.000000
XC:             +53.691180
Entropy (-ST):   -2.077871
Local:           -2.715348
--------------------------
Free energy:   -109.496281
Extrapolated:  -108.457345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49667    1.45889
  0   283     -0.46919    1.34390
  0   284     -0.43584    1.18943
  0   285     -0.41920    1.10813

  1   282     -0.46365    1.31923
  1   283     -0.45263    1.26893
  1   284     -0.42090    1.11656
  1   285     -0.39764    1.00076


Fermi level: -0.39749

No gap

Forces in eV/Ang:
  0 Pd    0.22055    0.17037    0.56011
  1 Pd   -0.03484   -0.19541    0.25056
  2 Pd    0.05225   -0.16001   -0.05193
  3 Pd    0.14642    0.02588   -0.16665
  4 Pd   -0.07950   -0.18433   -0.31526
  5 Pd    0.07171    0.09555   -0.22475
  6 Au   -0.17488    0.22168   -0.15009
  7 Pd   -0.43996   -0.14108   -0.27117
  8 Pd    0.21039   -0.01641    0.06215
  9 Au   -0.01049    0.01885    0.02801
 10 Pd   -0.04638   -0.05208   -0.05252
 11 Pd    0.31697    0.11404    0.12598
 12 Au   -0.23305    0.03586    0.27452
 13 Pd   -0.01940   -0.23864   -0.03868
 14 Pd    0.09431    0.21021   -0.00237
 15 Pd   -0.14766    0.07859    0.03377
 16 Au    0.06789   -0.02955    0.08482
 17 Pd    0.10621    0.15937    0.20343
 18 Pd    0.00266   -0.02990    0.37433
 19 Pd    0.02384    0.19538    0.31661
 20 Au   -0.13912    0.03750    0.42816
 21 Pd    0.00990    0.08173    0.00482
 22 Pd    0.09559   -0.06960   -0.07682
 23 Pd   -0.04802    0.08882   -0.31376
 24 Au    0.01889    0.03414   -0.43460
 25 Pd   -0.13306    0.03257   -0.14090
 26 Au    0.28182   -0.08943   -0.76789
 27 Pd   -0.14238    0.17569   -0.19019
 28 Pd   -0.13908    0.08925    0.14629
 29 Au    0.02450   -0.36726    0.31135
 30 Pd    0.02448    0.19327    0.07989
 31 Pd   -0.20233   -0.20097    0.15339
 32 Pd    0.13428    0.24008    0.11705
 33 Pd    0.11779   -0.17538    0.04770
 34 Pd    0.17678   -0.05118    0.28733
 35 Pd   -0.02447   -0.14854   -0.02347
 36 Pd    0.07707   -0.07851   -0.05410
 37 Pd   -0.26223   -0.07129   -0.62429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301704    0.017037   10.125025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070997    2.178671   10.094070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592625    4.014054   10.883046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807209    1.834431   10.871574    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271699    3.645253   11.675938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491988    1.475029   11.684990    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954409    3.319486   12.511681    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133069    1.084998   12.499573    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711022    2.929308   13.352130    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894102    0.734622   13.348716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377594    2.559373   14.159888    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619097    0.377773   14.177738    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.051176    2.201798   15.011818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277709   -0.023864   14.980497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801998    1.852864   15.803354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572634    4.037914   15.806967    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491605    1.462520   16.631298    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290270    3.679624   16.643159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177332    1.096116   17.479474    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974282    3.316856   17.473702    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881240    0.736487   18.304083    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690974    2.939123   18.261748    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596959    0.359408   19.072810    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377431    2.573463   19.049115    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871203    4.399838   10.025554    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650841    6.597893   10.054923    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410414    6.219325   10.811450    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.060243    5.879468   11.688446    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752822    5.504455   12.541319    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487266    5.092435   13.377050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179514    4.782120   14.173129    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643914    6.574539   14.999705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882742    4.420432   14.996070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394011    6.210729   15.808361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092159    5.856781   16.651549    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764283    5.480676   17.439694    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492523    5.121310   18.255857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150843    4.755664   19.018062    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 01:59:01  -118.796772  -1.40
iter:   2 01:59:44  -168.266213  -0.91  -1.70
iter:   3 03:00:28  -115.070891  -1.53  -1.32
iter:   4 03:01:11  -110.104182  -2.07  -1.90
iter:   5 03:01:53  -109.184519  -2.63  -2.23
iter:   6 03:02:36  -109.133682  -3.33  -2.38
iter:   7 03:03:19  -108.839441  -2.77  -2.40
iter:   8 03:04:01  -108.780448  -3.85  -2.62
iter:   9 03:04:44  -108.753427c -3.65  -2.71
iter:  10 03:05:27  -108.744533c -3.94  -2.84
iter:  11 03:06:09  -108.737726c -4.36  -2.98
iter:  12 03:06:51  -108.742379c -4.77  -3.07
iter:  13 03:07:35  -108.742365c -4.80  -3.01
iter:  14 03:08:17  -108.733435c -4.67  -3.08
iter:  15 03:09:00  -108.734468c -4.68  -3.31
iter:  16 03:09:42  -108.733231c -5.31  -3.42
iter:  17 03:10:26  -108.733092c -5.27  -3.50
iter:  18 03:11:09  -108.733300c -5.41  -3.72
iter:  19 03:11:52  -108.732922c -5.99  -3.85
iter:  20 03:12:34  -108.733829c -5.94  -3.78
iter:  21 03:13:16  -108.733027c -6.11  -3.78
iter:  22 03:13:59  -108.732864c -6.35  -4.14c
iter:  23 03:14:42  -108.732864c -6.94  -4.26c
iter:  24 03:15:24  -108.732796c -6.88  -4.32c
iter:  25 03:16:07  -108.732925c -6.86  -4.36c
iter:  26 03:16:50  -108.732831c -7.26  -4.49c
iter:  27 03:17:34  -108.732980c -7.36  -4.49c
iter:  28 03:18:18  -108.732980c -7.35  -4.60c
iter:  29 03:19:02  -108.732962c -7.52c -4.81c

Converged after 29 iterations.

Dipole moment: (0.160588, -0.903634, 0.134327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -183.908726
Potential:      +24.347486
External:        +0.000000
XC:             +54.584703
Entropy (-ST):   -2.072364
Local:           -2.720242
--------------------------
Free energy:   -109.769144
Extrapolated:  -108.732962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51340    1.47132
  0   283     -0.48270    1.34367
  0   284     -0.44760    1.18076
  0   285     -0.43728    1.13041

  1   282     -0.47998    1.33161
  1   283     -0.46864    1.28027
  1   284     -0.42328    1.06109
  1   285     -0.41450    1.01725


Fermi level: -0.41105

No gap

Forces in eV/Ang:
  0 Pd    0.07177    0.09146    0.17711
  1 Pd    0.05915   -0.07706    0.09720
  2 Pd   -0.00349    0.04694   -0.00538
  3 Pd    0.04329    0.03289   -0.02991
  4 Pd   -0.08826    0.01482   -0.18978
  5 Pd   -0.10114    0.06471   -0.17212
  6 Au   -0.04197    0.04282    0.03863
  7 Pd   -0.04596    0.03666    0.15882
  8 Pd   -0.07677   -0.06857   -0.05343
  9 Au    0.06189   -0.06567   -0.02315
 10 Pd    0.09387   -0.04746    0.05899
 11 Pd   -0.03821   -0.04798   -0.08186
 12 Au   -0.03166   -0.00330    0.05518
 13 Pd    0.01289   -0.03520    0.06350
 14 Pd   -0.07423   -0.00213    0.07544
 15 Pd    0.00257   -0.04130    0.12393
 16 Au    0.08274   -0.01899   -0.01926
 17 Pd    0.00563   -0.01096   -0.09406
 18 Pd    0.02992   -0.01897    0.25494
 19 Pd    0.08220   -0.00753    0.19818
 20 Au   -0.01726    0.02596    0.18193
 21 Pd   -0.02807   -0.00766    0.02568
 22 Pd    0.01626    0.00738   -0.05702
 23 Pd   -0.06037    0.02833   -0.11538
 24 Au    0.03377   -0.05135   -0.19339
 25 Pd    0.08361   -0.03157    0.02392
 26 Au    0.00119   -0.06682   -0.28055
 27 Pd   -0.15405   -0.04241   -0.10075
 28 Pd   -0.01158    0.00190   -0.06200
 29 Au    0.11162    0.12913   -0.16549
 30 Pd    0.04808    0.01213    0.00294
 31 Pd    0.02570    0.10543    0.12120
 32 Pd   -0.06625   -0.06659    0.01389
 33 Pd   -0.01297    0.05307    0.05727
 34 Pd    0.16770    0.07286    0.11183
 35 Pd    0.03465   -0.05014    0.10905
 36 Pd   -0.06484    0.02303   -0.03178
 37 Pd   -0.15476   -0.02375   -0.24823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316157    0.032743   10.161078    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077602    2.164168   10.112464    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593465    4.016051   10.881095    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816254    1.839212   10.863720    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258623    3.642605   11.644286    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480993    1.485529   11.657782    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944833    3.330317   12.512874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.116494    1.086164   12.512953    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706498    2.920260   13.346916    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901648    0.726805   13.346483    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388292    2.552112   14.166038    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.622046    0.374517   14.170504    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.041475    2.202260   15.025501    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278859   -0.034149   14.987555    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794950    1.857746   15.812807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569341    4.034633   15.823420    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503700    1.459402   16.630948    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293583    3.682146   16.636285    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181169    1.092993   17.520789    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985230    3.320694   17.506445    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875655    0.740679   18.337511    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687677    2.940159   18.265104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601352    0.358634   19.063739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368643    2.579211   19.026881    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875924    4.394200    9.990523    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658122    6.594710   10.054487    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.417470    6.208708   10.757265    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037331    5.878425   11.671084    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747955    5.506881   12.537087    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501939    5.099718   13.363814    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186175    4.788384   14.175457    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642197    6.582907   15.018744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877679    4.417919   15.000690    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395262    6.213123   15.816750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117633    5.864713   16.672689    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768052    5.470714   17.452869    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486237    5.122290   18.250525    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124905    4.750923   18.971469    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:20:06  -112.790852  -1.80
iter:   2 03:20:49  -137.676999  -1.32  -1.89
iter:   3 03:21:33  -111.636967  -1.89  -1.51
iter:   4 03:22:16  -109.280661  -2.45  -2.10
iter:   5 03:23:00  -108.939845  -3.13  -2.46
iter:   6 03:23:43  -108.983010  -3.77  -2.66
iter:   7 03:24:26  -108.850347c -3.58  -2.60
iter:   8 03:25:09  -108.842118c -4.35  -2.93
iter:   9 03:25:52  -108.836851c -4.18  -3.00
iter:  10 03:26:34  -108.835231c -4.69  -3.16
iter:  11 03:27:17  -108.834565c -5.08  -3.24
iter:  12 03:27:59  -108.843101c -4.87  -3.31
iter:  13 03:28:43  -108.832030c -5.07  -3.08
iter:  14 03:29:26  -108.831822c -5.33  -3.58
iter:  15 03:30:10  -108.831459c -5.72  -3.62
iter:  16 03:30:53  -108.831338c -5.87  -3.77
iter:  17 03:31:37  -108.831567c -5.86  -3.96
iter:  18 03:32:20  -108.831553c -6.43  -4.11c
iter:  19 03:33:04  -108.831388c -6.66  -4.22c
iter:  20 03:33:48  -108.831650c -6.73  -4.15c
iter:  21 03:34:31  -108.831486c -6.85  -4.26c
iter:  22 03:35:15  -108.831490c -7.15  -4.53c
iter:  23 03:35:58  -108.831500c -7.41c -4.62c

Converged after 23 iterations.

Dipole moment: (-0.123518, -1.248094, 0.179650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -186.980878
Potential:      +26.794718
External:        +0.000000
XC:             +55.101326
Entropy (-ST):   -2.056198
Local:           -2.718567
--------------------------
Free energy:   -109.859599
Extrapolated:  -108.831500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52664    1.47296
  0   283     -0.49580    1.34495
  0   284     -0.45907    1.17426
  0   285     -0.44784    1.11933

  1   282     -0.49211    1.32859
  1   283     -0.48314    1.28801
  1   284     -0.43142    1.03778
  1   285     -0.42242    0.99281


Fermi level: -0.42386

No gap

Forces in eV/Ang:
  0 Pd    0.02348    0.02382    0.00747
  1 Pd    0.09074   -0.01101    0.04672
  2 Pd   -0.05513    0.07465   -0.02859
  3 Pd   -0.03073    0.02638   -0.00972
  4 Pd   -0.03102    0.00086   -0.08793
  5 Pd   -0.07445    0.01944   -0.06224
  6 Au    0.00053   -0.01887   -0.00022
  7 Pd    0.05593    0.06105    0.21824
  8 Pd   -0.00623    0.03752    0.00822
  9 Au   -0.00635   -0.00119   -0.02429
 10 Pd   -0.04125    0.05808   -0.03282
 11 Pd   -0.04648   -0.00776   -0.08434
 12 Au    0.08514   -0.04935    0.05519
 13 Pd    0.02994   -0.00835    0.05754
 14 Pd   -0.04179   -0.06076    0.05854
 15 Pd    0.03381   -0.01398   -0.07919
 16 Au   -0.00142   -0.04414   -0.09134
 17 Pd    0.00217   -0.02846   -0.17788
 18 Pd    0.05845    0.02899    0.14203
 19 Pd    0.02003   -0.06220    0.08473
 20 Au    0.02018    0.01283    0.11590
 21 Pd   -0.01042   -0.06148    0.04375
 22 Pd   -0.01517    0.04063   -0.03052
 23 Pd   -0.05848    0.01940   -0.00380
 24 Au    0.01043   -0.04764   -0.03406
 25 Pd    0.07810   -0.03233    0.04918
 26 Au   -0.04130    0.00005   -0.17986
 27 Pd   -0.05349   -0.07496   -0.03950
 28 Pd   -0.00383   -0.02692   -0.05267
 29 Au    0.00760    0.02311   -0.04242
 30 Pd   -0.00143   -0.01218   -0.00188
 31 Pd    0.05513    0.03677    0.05598
 32 Pd   -0.00447   -0.07439    0.02100
 33 Pd   -0.01857    0.06099   -0.00765
 34 Pd    0.09452    0.05361   -0.00698
 35 Pd    0.04723    0.00282    0.09772
 36 Pd   -0.09225    0.04727   -0.00362
 37 Pd   -0.08096    0.00508   -0.01161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328876    0.045215   10.185068    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093647    2.153750   10.130779    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586095    4.025851   10.875103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817329    1.845556   10.856543    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247489    3.638815   11.613423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466332    1.494122   11.634038    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938439    3.335100   12.510951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.111774    1.093836   12.547628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707072    2.922273   13.347127    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903443    0.723869   13.342299    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385363    2.557438   14.162541    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620986    0.373839   14.156632    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.047190    2.195380   15.043664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283627   -0.043190   14.998588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787226    1.853560   15.825498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570965    4.032427   15.818129    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509260    1.450905   16.618033    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296875    3.681233   16.609319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191735    1.095785   17.564702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992965    3.315646   17.537261    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874414    0.744882   18.375158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684938    2.932347   18.273245    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602221    0.363517   19.054284    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355432    2.585841   19.012708    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879671    4.385178    9.964792    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670938    6.588986   10.059704    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418259    6.203176   10.696319    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017905    5.869195   11.655233    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743285    5.505068   12.529596    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509216    5.100366   13.356985    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188935    4.791976   14.177327    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646871    6.588697   15.037218    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877121    4.409213   15.007571    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394728    6.220728   15.819586    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.144936    5.875284   16.684356    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776434    5.464937   17.472731    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470746    5.128742   18.247039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098178    4.748742   18.941725    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:37:01  -110.614080  -1.91
iter:   2 03:37:43  -122.224593  -1.73  -2.08
iter:   3 03:38:26  -109.949762  -2.21  -1.70
iter:   4 03:39:07  -108.990435  -2.83  -2.26
iter:   5 03:39:48  -108.929802  -3.42  -2.69
iter:   6 03:40:30  -108.942224c -3.90  -2.81
iter:   7 03:41:11  -108.900726c -4.33  -2.79
iter:   8 03:41:52  -108.893029c -4.07  -3.01
iter:   9 03:42:34  -108.892753c -4.78  -3.23
iter:  10 03:43:16  -108.890281c -5.06  -3.27
iter:  11 03:43:57  -108.889653c -5.16  -3.40
iter:  12 03:44:39  -108.888814c -5.29  -3.56
iter:  13 03:45:21  -108.888529c -5.64  -3.74
iter:  14 03:46:03  -108.888858c -5.93  -3.76
iter:  15 03:46:45  -108.888518c -6.03  -3.91
iter:  16 03:47:26  -108.888529c -6.17  -3.98
iter:  17 03:48:07  -108.888651c -6.19  -3.86
iter:  18 03:48:48  -108.888648c -6.63  -4.19c
iter:  19 03:49:30  -108.888604c -6.86  -4.27c
iter:  20 03:50:12  -108.888708c -6.93  -4.39c
iter:  21 03:50:54  -108.888576c -7.05  -4.42c
iter:  22 03:51:36  -108.888572c -7.37  -4.63c
iter:  23 03:52:19  -108.888640c -7.69c -4.69c

Converged after 23 iterations.

Dipole moment: (-0.810791, -1.302211, 0.187610) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.411854
Potential:      +29.581968
External:        +0.000000
XC:             +55.673583
Entropy (-ST):   -2.034764
Local:           -2.714956
--------------------------
Free energy:   -109.906022
Extrapolated:  -108.888640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54073    1.47526
  0   283     -0.50760    1.33743
  0   284     -0.46931    1.15837
  0   285     -0.45772    1.10143

  1   282     -0.50278    1.31588
  1   283     -0.49520    1.28139
  1   284     -0.44645    1.04538
  1   285     -0.42765    0.95145


Fermi level: -0.43737

No gap

Forces in eV/Ang:
  0 Pd    0.02894   -0.00336   -0.01186
  1 Pd    0.04683   -0.00090    0.00460
  2 Pd   -0.03952    0.05062   -0.02657
  3 Pd   -0.03643    0.01049    0.01755
  4 Pd   -0.00476    0.00028   -0.00878
  5 Pd    0.00085   -0.02814    0.02355
  6 Au    0.02118   -0.01876    0.04535
  7 Pd    0.02938    0.01975    0.09646
  8 Pd   -0.04204    0.03156    0.00705
  9 Au    0.01622    0.00630    0.00384
 10 Pd   -0.01415    0.02564   -0.06169
 11 Pd   -0.03814   -0.01095   -0.09143
 12 Au    0.06247   -0.03027    0.02566
 13 Pd    0.02787    0.01327    0.01849
 14 Pd    0.02186   -0.06006    0.02763
 15 Pd    0.01078   -0.01904   -0.04014
 16 Au   -0.00073    0.00686   -0.05850
 17 Pd   -0.02801   -0.00600   -0.06252
 18 Pd    0.02083    0.05738    0.03536
 19 Pd   -0.03593   -0.02291    0.00653
 20 Au    0.02238    0.00087    0.06347
 21 Pd    0.01986   -0.03822   -0.00277
 22 Pd   -0.00551    0.02329   -0.00693
 23 Pd   -0.03801    0.02106   -0.00345
 24 Au   -0.01579    0.01038    0.04240
 25 Pd   -0.01105   -0.00738    0.03355
 26 Au   -0.01627    0.01681   -0.04106
 27 Pd    0.01312   -0.02526    0.00760
 28 Pd   -0.01014   -0.01835    0.00052
 29 Au   -0.01701    0.07008   -0.06544
 30 Pd    0.00565   -0.02563   -0.03211
 31 Pd    0.02821   -0.03167    0.01940
 32 Pd    0.02626   -0.04630    0.02727
 33 Pd   -0.00949    0.02175   -0.02474
 34 Pd    0.00578   -0.00836   -0.03556
 35 Pd    0.02587    0.00292    0.04632
 36 Pd   -0.04018   -0.00217   -0.02098
 37 Pd   -0.03250    0.01775    0.06272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337108    0.049078   10.193274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103020    2.149691   10.137251    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579940    4.033729   10.870202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814175    1.848574   10.856223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243397    3.637231   11.602738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463184    1.493265   11.629598    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938528    3.335367   12.516126    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.111495    1.097286   12.566402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702017    2.925815   13.347825    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906579    0.723513   13.341994    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383873    2.560792   14.154227    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617321    0.372413   14.142049    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.054509    2.190424   15.052517    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288134   -0.044908   15.003416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788486    1.846253   15.832186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571754    4.029537   15.813699    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511551    1.449958   16.608458    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294483    3.681163   16.596680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196639    1.103386   17.582259    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990701    3.312925   17.547754    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876058    0.746261   18.394802    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686809    2.926425   18.274597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602448    0.367054   19.050592    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347157    2.590641   19.006459    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878758    4.384610    9.960909    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671828    6.586868   10.064401    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418050    6.203067   10.672340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013563    5.864906   11.651120    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740140    5.502935   12.528565    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509735    5.108971   13.347149    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190892    4.790579   14.173956    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650407    6.585531   15.045347    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880517    4.402351   15.013231    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393975    6.224414   15.817815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.153476    5.876536   16.684836    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781522    5.462790   17.483367    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462538    5.129328   18.242956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.085833    4.749968   18.937964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:53:22  -109.154041  -2.62
iter:   2 03:54:04  -111.829619  -2.54  -2.49
iter:   3 03:54:46  -109.014191  -2.92  -2.01
iter:   4 03:55:29  -108.912492  -3.71  -2.70
iter:   5 03:56:12  -108.908527c -4.35  -3.19
iter:   6 03:56:55  -108.906740c -4.73  -3.23
iter:   7 03:57:36  -108.905639c -4.82  -3.38
iter:   8 03:58:18  -108.904573c -5.28  -3.47
iter:   9 03:59:00  -108.904217c -5.62  -3.64
iter:  10 03:59:42  -108.903758c -5.53  -3.79
iter:  11 04:00:24  -108.904430c -5.92  -3.99
iter:  12 04:01:07  -108.903774c -6.29  -3.88
iter:  13 04:01:49  -108.903815c -6.56  -4.11c
iter:  14 04:02:32  -108.903757c -6.61  -4.23c
iter:  15 04:03:15  -108.903719c -6.61  -4.36c
iter:  16 04:03:57  -108.903697c -7.00  -4.37c
iter:  17 04:04:40  -108.903728c -7.37  -4.56c
iter:  18 04:05:24  -108.903626c -7.48c -4.64c

Converged after 18 iterations.

Dipole moment: (-0.971953, -1.281211, 0.186146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.411376
Potential:      +30.386745
External:        +0.000000
XC:             +55.841819
Entropy (-ST):   -2.027091
Local:           -2.707268
--------------------------
Free energy:   -109.917171
Extrapolated:  -108.903626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54689    1.47684
  0   283     -0.51204    1.33165
  0   284     -0.47265    1.14662
  0   285     -0.46183    1.09335

  1   282     -0.50750    1.31127
  1   283     -0.49943    1.27440
  1   284     -0.45324    1.05063
  1   285     -0.43090    0.93902


Fermi level: -0.44311

No gap

Forces in eV/Ang:
  0 Pd    0.01177    0.00427   -0.01366
  1 Pd    0.00689    0.00772   -0.00078
  2 Pd   -0.00938    0.00002   -0.01183
  3 Pd   -0.00851    0.00364    0.01710
  4 Pd    0.00761   -0.00207    0.00266
  5 Pd    0.01264   -0.00939    0.01893
  6 Au    0.00072   -0.02153    0.02677
  7 Pd    0.02748   -0.00168   -0.00216
  8 Pd   -0.00123    0.02548   -0.00273
  9 Au   -0.01057    0.01186    0.00312
 10 Pd   -0.01136    0.02651   -0.04260
 11 Pd    0.01217    0.00107   -0.04244
 12 Au    0.02099   -0.01175    0.01758
 13 Pd    0.00499    0.00529    0.00732
 14 Pd    0.02390   -0.03914    0.01331
 15 Pd    0.00972   -0.01106   -0.03850
 16 Au    0.01318   -0.00862   -0.04369
 17 Pd   -0.01248    0.01069   -0.00462
 18 Pd   -0.00274    0.02277   -0.00666
 19 Pd   -0.02471    0.00438   -0.00865
 20 Au    0.00217    0.00327    0.02305
 21 Pd   -0.00264   -0.01052   -0.02135
 22 Pd    0.01146   -0.00172   -0.00894
 23 Pd   -0.01412    0.01513    0.00020
 24 Au   -0.02902    0.01290    0.05071
 25 Pd   -0.02317    0.01376    0.01902
 26 Au    0.00359    0.00813   -0.00754
 27 Pd    0.02674   -0.00655    0.01120
 28 Pd   -0.00593    0.00359    0.02109
 29 Au   -0.01312    0.00951   -0.03873
 30 Pd   -0.00376   -0.00938   -0.02426
 31 Pd    0.00507   -0.02895    0.01614
 32 Pd    0.01322   -0.01822    0.02958
 33 Pd    0.00726   -0.00266   -0.02933
 34 Pd   -0.02582   -0.01588   -0.02709
 35 Pd   -0.01194    0.00379    0.01024
 36 Pd    0.00194   -0.01226   -0.01641
 37 Pd   -0.01356    0.01667    0.04138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340557    0.050753   10.193682    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106095    2.149640   10.138802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577411    4.035551   10.867625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812540    1.849797   10.858328    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243249    3.636724   11.600227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463780    1.492102   11.630555    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938504    3.332676   12.520863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.115025    1.097956   12.570654    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700540    2.929676   13.347399    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906020    0.724767   13.342233    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382389    2.564858   14.147130    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617990    0.372073   14.133139    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058729    2.187823   15.056822    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289763   -0.044656   15.005638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791575    1.839525   15.835612    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573261    4.027322   15.808099    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514054    1.448515   16.600600    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292366    3.682480   16.593027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197411    1.107865   17.585883    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987301    3.312858   17.549462    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876641    0.747073   18.402475    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686708    2.923764   18.272167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604049    0.367598   19.048443    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343375    2.593710   19.004857    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874860    4.385966    9.966169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669335    6.588124   10.068006    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418415    6.203884   10.665481    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015643    5.862938   11.651403    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738704    5.502962   12.530861    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.508519    5.112478   13.339369    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190954    4.789069   14.170070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651950    6.581521   15.049583    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882669    4.398229   15.018332    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394710    6.225068   15.813773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.152431    5.875008   16.681712    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781116    5.462702   17.487328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460838    5.127958   18.239857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080973    4.752347   18.941848    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 04:06:28  -108.917245  -3.27
iter:   2 04:07:11  -108.994518  -3.95  -3.21
iter:   3 04:07:54  -108.912168c -4.31  -2.68
iter:   4 04:08:36  -108.909275c -5.07  -3.40
iter:   5 04:09:17  -108.908536c -5.35  -3.60
iter:   6 04:09:59  -108.908618c -5.43  -3.65
iter:   7 04:10:42  -108.908299c -5.59  -3.76
iter:   8 04:11:25  -108.908229c -6.06  -3.94
iter:   9 04:12:08  -108.908479c -5.96  -4.01c
iter:  10 04:12:51  -108.908175c -6.47  -4.09c
iter:  11 04:13:34  -108.908334c -6.64  -4.32c
iter:  12 04:14:18  -108.908274c -6.97  -4.29c
iter:  13 04:15:02  -108.908169c -7.00  -4.48c
iter:  14 04:15:45  -108.908191c -7.29  -4.70c
iter:  15 04:16:28  -108.908174c -7.63c -4.80c

Converged after 15 iterations.

Dipole moment: (-0.965272, -1.300530, 0.186888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.513042
Potential:      +30.477818
External:        +0.000000
XC:             +55.850129
Entropy (-ST):   -2.025896
Local:           -2.710132
--------------------------
Free energy:   -109.921122
Extrapolated:  -108.908174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54805    1.47816
  0   283     -0.51233    1.32927
  0   284     -0.47263    1.14254
  0   285     -0.46299    1.09500

  1   282     -0.50792    1.30944
  1   283     -0.49891    1.26819
  1   284     -0.45456    1.05312
  1   285     -0.43191    0.93998


Fermi level: -0.44393

No gap

Forces in eV/Ang:
  0 Pd   -0.00241    0.00603   -0.00279
  1 Pd   -0.00648    0.01363   -0.00010
  2 Pd    0.00036   -0.00873   -0.01094
  3 Pd    0.00612    0.00291    0.01225
  4 Pd    0.01082    0.00106   -0.00561
  5 Pd    0.01366   -0.00123    0.00483
  6 Au   -0.00392   -0.00234    0.01512
  7 Pd   -0.00298   -0.00515   -0.01382
  8 Pd    0.00333    0.00255   -0.00022
  9 Au    0.00357    0.00399    0.01579
 10 Pd    0.01478    0.00832   -0.01807
 11 Pd    0.01520    0.00342   -0.01726
 12 Au   -0.01495   -0.00116    0.01662
 13 Pd    0.00595   -0.00665   -0.00340
 14 Pd    0.01191   -0.01942    0.00231
 15 Pd    0.00474   -0.00179   -0.01436
 16 Au    0.01321   -0.00185   -0.00648
 17 Pd    0.00363    0.01111    0.01125
 18 Pd   -0.00797   -0.00326   -0.00207
 19 Pd   -0.01246    0.00703    0.00445
 20 Au   -0.00921   -0.00198    0.00650
 21 Pd   -0.00686   -0.00211   -0.02406
 22 Pd    0.00966   -0.00312   -0.02087
 23 Pd   -0.00594    0.00098   -0.00915
 24 Au   -0.02438    0.01006    0.03778
 25 Pd   -0.00862    0.00537    0.01070
 26 Au    0.01120   -0.00051    0.00165
 27 Pd    0.01386    0.00403    0.00221
 28 Pd   -0.00821    0.00212    0.02836
 29 Au    0.00161    0.00360   -0.01509
 30 Pd   -0.00321    0.00017   -0.00738
 31 Pd   -0.00174   -0.01454    0.02020
 32 Pd   -0.00036   -0.00244    0.01998
 33 Pd    0.00547   -0.00932   -0.01878
 34 Pd   -0.02074   -0.01330   -0.00667
 35 Pd   -0.01447    0.00641    0.00131
 36 Pd    0.00309    0.00058   -0.02029
 37 Pd   -0.00361    0.01066    0.01033

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.952    15.952   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.491    72.491   1.2% |
Hamiltonian:                                11.857     0.073   0.0% |
 Atomic:                                     2.400     1.267   0.0% |
  XC Correction:                             1.132     1.132   0.0% |
 Calculate atomic Hamiltonians:              5.130     5.130   0.1% |
 Communicate:                                0.065     0.065   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 4.153     4.153   0.1% |
LCAO initialization:                        52.918     0.508   0.0% |
 LCAO eigensolver:                           4.904     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.205     0.205   0.0% |
  Orbital Layouts:                           0.272     0.272   0.0% |
  Potential matrix:                          4.351     4.351   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              46.187    46.187   0.8% |
 Set positions (LCAO WFS):                   1.318     0.283   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.273     0.273   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.509     0.509   0.0% |
Redistribute:                                0.178     0.178   0.0% |
SCF-cycle:                                5872.932   259.910   4.3% |-|
 Davidson:                                4920.616   992.684  16.4% |------|
  Apply H:                                 493.469   483.463   8.0% |--|
   HMM T:                                   10.006    10.006   0.2% |
  Subspace diag:                           882.495     0.039   0.0% |
   calc_h_matrix:                          651.397   141.171   2.3% ||
    Apply H:                               510.226   497.427   8.2% |--|
     HMM T:                                 12.800    12.800   0.2% |
   diagonalize:                             14.612    14.612   0.2% |
   rotate_psi:                             216.447   216.447   3.6% ||
  calc. matrices:                         1837.375   842.820  13.9% |-----|
   Apply H:                                994.555   974.021  16.1% |-----|
    HMM T:                                  20.534    20.534   0.3% |
  diagonalize:                             325.502   325.502   5.4% |-|
  rotate_psi:                              389.092   389.092   6.4% |--|
 Density:                                  407.558     0.008   0.0% |
  Atomic density matrices:                   1.427     1.427   0.0% |
  Mix:                                     147.017   147.017   2.4% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          258.993   258.986   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              266.646     1.835   0.0% |
  Atomic:                                   49.582    24.321   0.4% |
   XC Correction:                           25.260    25.260   0.4% |
  Calculate atomic Hamiltonians:           116.352   116.352   1.9% ||
  Communicate:                               1.330     1.330   0.0% |
  Poisson:                                   1.001     1.001   0.0% |
  XC 3D grid:                               96.546    96.546   1.6% ||
 Orthonormalize:                            18.201     0.003   0.0% |
  calc_s_matrix:                             2.909     2.909   0.0% |
  inverse-cholesky:                          0.238     0.238   0.0% |
  projections:                              10.040    10.040   0.2% |
  rotate_psi_s:                              5.012     5.012   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.093    33.093   0.5% |
-------------------------------------------------------------------
Total:                                              6059.932 100.0%

Memory usage: 914.66 MiB
Date: Sun Mar 26 04:16:41 2023
