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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 04:12:14 2023
Arch:   x86_64
Pid:    2003
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: 174.17 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              
                          Pd                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                APd    Au       Pd             
           Au                                  
                          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 Au     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 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     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 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     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 04:13:58  -144.450123
iter:   2 04:14:36  -136.439561  -1.31  -1.20
iter:   3 04:15:13  -146.265228  -1.46  -1.26
iter:   4 04:15:52  -130.542968  -1.39  -1.22
iter:   5 04:16:32  -122.183304  -0.67  -1.32
iter:   6 04:17:11  -117.662212  -1.58  -1.65
iter:   7 04:17:47  -114.058051  -2.09  -1.79
iter:   8 04:18:25  -112.431957  -1.86  -1.84
iter:   9 04:19:03  -113.217454  -2.48  -1.96
iter:  10 04:19:40  -111.984162  -2.62  -1.98
iter:  11 04:20:17  -112.088806  -2.95  -2.13
iter:  12 04:20:54  -111.905871c -3.03  -2.18
iter:  13 04:21:32  -111.831151c -3.26  -2.26
iter:  14 04:22:10  -111.666013c -3.34  -2.31
iter:  15 04:22:48  -111.611562c -3.48  -2.45
iter:  16 04:23:26  -111.553304c -3.63  -2.56
iter:  17 04:24:05  -111.521321c -3.66  -2.71
iter:  18 04:24:42  -111.516262c -4.09  -3.02
iter:  19 04:25:21  -111.514347c -4.60  -3.16
iter:  20 04:25:59  -111.515677c -5.11  -3.23
iter:  21 04:26:38  -111.512541c -5.01  -3.19
iter:  22 04:27:16  -111.513022c -5.64  -3.31
iter:  23 04:27:54  -111.512511c -5.69  -3.32
iter:  24 04:28:32  -111.512304c -5.17  -3.40
iter:  25 04:29:10  -111.511990c -6.08  -3.70
iter:  26 04:29:48  -111.511918c -5.83  -3.84
iter:  27 04:30:27  -111.511935c -6.25  -4.05c
iter:  28 04:31:06  -111.512045c -6.73  -4.18c
iter:  29 04:31:44  -111.512151c -6.95  -4.28c
iter:  30 04:32:21  -111.512091c -7.18  -4.30c
iter:  31 04:33:00  -111.512156c -7.34  -4.36c
iter:  32 04:33:39  -111.512137c -7.55c -4.45c

Converged after 32 iterations.

Dipole moment: (-2.013335, -0.367960, -0.031813) |e|*Ang

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

Kinetic:       -182.510561
Potential:      +22.187626
External:        +0.000000
XC:             +52.416356
Entropy (-ST):   -2.053434
Local:           -2.578842
--------------------------
Free energy:   -112.538854
Extrapolated:  -111.512137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43474    1.56750
  0   288     -0.41250    1.48735
  0   289     -0.35436    1.23730
  0   290     -0.33336    1.13604

  1   287     -0.38009    1.35445
  1   288     -0.35162    1.22431
  1   289     -0.33503    1.14423
  1   290     -0.30782    1.00922


Fermi level: -0.30598

No gap

Forces in eV/Ang:
  0 Pd    0.18431   -0.00594    0.44802
  1 Pd    0.05036    0.06706    0.27321
  2 Au    0.14744   -0.02191   -0.61697
  3 Au    0.09283   -0.09081   -0.61344
  4 Pd    0.14599    0.03318   -0.31893
  5 Pd    0.02513   -0.14295   -0.22829
  6 Pd   -0.18309    0.41558    0.02693
  7 Au   -0.26133    0.13720   -0.40420
  8 Pd    0.04294   -0.03153    0.37978
  9 Au    0.09235    0.09302    0.21432
 10 Pd   -0.07331    0.05936    0.17645
 11 Pd    0.16368    0.18289   -0.08092
 12 Pd    0.04354    0.28997    0.25456
 13 Au   -0.08663   -0.10035    0.20444
 14 Pd   -0.06262    0.26255    0.11065
 15 Pd   -0.29249   -0.26367   -0.01994
 16 Pd    0.02023    0.23705    0.03796
 17 Pd    0.26030   -0.29768   -0.01321
 18 Pd    0.22424    0.21457    0.23814
 19 Pd    0.06248   -0.02104    0.15706
 20 Pd   -0.07957    0.18782   -0.00316
 21 Pd   -0.10107   -0.15011   -0.08172
 22 Pd    0.00774    0.19228    0.00432
 23 Pd    0.04349   -0.00213   -0.23901
 24 Pd   -0.18072    0.11761    0.15313
 25 Pd   -0.13707   -0.09962   -0.20480
 26 Pd    0.26348   -0.01302   -0.19060
 27 Pd   -0.26442   -0.26355   -0.39489
 28 Pd   -0.28855   -0.26168    0.08380
 29 Au    0.12724   -0.22007    0.08898
 30 Pd    0.20155   -0.19710   -0.01903
 31 Pd   -0.18162    0.04045    0.23377
 32 Pd    0.01967   -0.12913   -0.01930
 33 Au    0.12958    0.22500   -0.00247
 34 Pd    0.16051   -0.18589    0.08955
 35 Pd   -0.01445   -0.05630    0.17193
 36 Au   -0.17854   -0.07240    0.56796
 37 Pd   -0.03680   -0.10394   -0.33114
 38 Au   -0.09274   -0.02387   -0.14333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298078   -0.000594   10.113816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079515    2.204917   10.096335    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.602143    4.027863   10.826542    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801850    1.822762   10.826895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294246    3.667004   11.675571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487329    1.451179   11.684635    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953586    3.338876   12.529382    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150930    1.112825   12.486270    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694277    2.927796   13.383892    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904386    0.742039   13.367346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374900    2.570516   14.182784    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603767    0.384657   14.157047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078833    2.227209   15.009820    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270984   -0.010035   15.004808    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786305    1.858098   15.814654    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558150    4.003688   15.801596    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486839    1.489179   16.626611    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305678    3.633918   16.621493    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199488    1.120562   17.465853    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978144    3.295213   17.457745    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887194    0.751519   18.260948    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679876    2.915938   18.253093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588173    0.385596   19.080921    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386581    2.564367   19.056588    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851240    4.408184   10.084326    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650437    6.584673   10.048534    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.408580    6.226964   10.869179    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048038    5.835542   11.667975    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737873    5.469360   12.535069    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.497539    5.107154   13.354812    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197218    4.743082   14.163236    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645982    6.598679   15.007741    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871279    4.383510   14.982434    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.395189    6.250766   15.803342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090531    5.843309   16.631769    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765282    5.489899   17.459232    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.466961    5.121920   18.318060    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173384    4.752397   19.047375    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962622    6.958616   19.066156    ( 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 04:34:54  -117.942702  -1.41
iter:   2 04:35:38  -147.677806  -1.26  -1.83
iter:   3 04:36:18  -115.339727  -1.85  -1.45
iter:   4 04:36:56  -112.225710  -2.24  -2.00
iter:   5 04:37:36  -111.952312  -2.93  -2.34
iter:   6 04:38:15  -111.866182  -2.87  -2.49
iter:   7 04:38:52  -111.844628c -3.59  -2.63
iter:   8 04:39:32  -111.783067c -3.79  -2.65
iter:   9 04:40:11  -111.781447c -4.04  -2.90
iter:  10 04:40:50  -111.776953c -4.64  -2.98
iter:  11 04:41:29  -111.774907c -4.66  -3.06
iter:  12 04:42:09  -111.773536c -4.51  -3.16
iter:  13 04:42:48  -111.774829c -5.07  -3.36
iter:  14 04:43:27  -111.776139c -5.28  -3.41
iter:  15 04:44:05  -111.773496c -5.30  -3.31
iter:  16 04:44:45  -111.773071c -5.26  -3.63
iter:  17 04:45:25  -111.772927c -5.72  -3.74
iter:  18 04:46:04  -111.772749c -6.12  -3.89
iter:  19 04:46:43  -111.772704c -6.34  -3.96
iter:  20 04:47:22  -111.772597c -6.36  -4.02c
iter:  21 04:48:02  -111.772541c -6.32  -3.85
iter:  22 04:48:40  -111.772454c -6.80  -4.16c
iter:  23 04:49:19  -111.772484c -7.00  -4.29c
iter:  24 04:49:59  -111.772479c -7.24  -4.28c
iter:  25 04:50:38  -111.772519c -7.15  -4.41c
iter:  26 04:51:17  -111.772470c -7.04  -4.50c
iter:  27 04:51:56  -111.772549c -7.56c -4.37c

Converged after 27 iterations.

Dipole moment: (-0.714540, 0.687587, -0.146874) |e|*Ang

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

Kinetic:       -190.489293
Potential:      +28.853021
External:        +0.000000
XC:             +53.469861
Entropy (-ST):   -2.054926
Local:           -2.578675
--------------------------
Free energy:   -112.800012
Extrapolated:  -111.772549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44023    1.54975
  0   288     -0.42027    1.47633
  0   289     -0.37310    1.27507
  0   290     -0.34476    1.13975

  1   287     -0.38505    1.32937
  1   288     -0.35415    1.18544
  1   289     -0.34436    1.13779
  1   290     -0.31729    1.00328


Fermi level: -0.31663

No gap

Forces in eV/Ang:
  0 Pd    0.06921   -0.05587    0.08812
  1 Pd    0.11119    0.08620    0.07762
  2 Au    0.06667   -0.01680   -0.23635
  3 Au    0.04605   -0.02664   -0.17519
  4 Pd   -0.09218    0.04180   -0.21990
  5 Pd   -0.13250    0.07000   -0.14420
  6 Pd    0.01777   -0.07356    0.01920
  7 Au    0.02033    0.00710    0.29611
  8 Pd    0.00167   -0.03172   -0.16879
  9 Au   -0.10530   -0.01124   -0.08178
 10 Pd    0.09201   -0.03662   -0.00008
 11 Pd    0.07959   -0.00910   -0.05534
 12 Pd   -0.01339   -0.05919   -0.02623
 13 Au    0.01304    0.05753   -0.02653
 14 Pd   -0.08501   -0.01537    0.09574
 15 Pd    0.02072    0.12427    0.17342
 16 Pd    0.06734    0.03067    0.03227
 17 Pd   -0.03212    0.06573   -0.01497
 18 Pd    0.11278    0.04741    0.17400
 19 Pd    0.09658    0.03898    0.19577
 20 Pd    0.00509   -0.00099    0.07114
 21 Pd   -0.05461   -0.04945    0.04402
 22 Pd   -0.04654    0.04612   -0.00829
 23 Pd    0.01959   -0.00210   -0.09933
 24 Pd   -0.06281   -0.00571    0.05711
 25 Pd    0.05173   -0.03467    0.03085
 26 Pd   -0.01102    0.02625   -0.08940
 27 Pd   -0.17210   -0.04366   -0.13379
 28 Pd    0.02318    0.02166    0.00838
 29 Au    0.01291    0.00051   -0.09647
 30 Pd   -0.01483    0.00826   -0.00094
 31 Pd   -0.03031   -0.01859    0.08866
 32 Pd    0.01072    0.00400    0.06421
 33 Au    0.00751   -0.06114    0.10550
 34 Pd    0.06811   -0.05383   -0.00271
 35 Pd    0.04499   -0.03138    0.14285
 36 Au   -0.07948    0.02775    0.13920
 37 Pd   -0.05121   -0.04639   -0.20801
 38 Au   -0.07966   -0.00943   -0.05305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309846   -0.007128   10.133229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093317    2.216200   10.110914    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612854    4.025481   10.786614    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809061    1.817819   10.794057    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286701    3.672488   11.643719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472648    1.456242   11.663350    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951824    3.339064   12.532144    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147836    1.116489   12.511851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695360    2.923502   13.372412    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894222    0.742681   13.362412    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383935    2.567547   14.186439    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616298    0.387411   14.149017    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078201    2.226439   15.012096    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270681   -0.005518   15.006010    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775251    1.861785   15.827936    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554454    4.012471   15.821079    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494985    1.497620   16.631101    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307398    3.635278   16.619502    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217083    1.130457   17.490761    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990522    3.299248   17.483468    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886126    0.755306   18.269045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671511    2.907147   18.256447    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582995    0.394880   19.080060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389732    2.564082   19.040229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840281    4.409970   10.094058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653526    6.578627   10.047822    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.412785    6.229706   10.854964    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022801    5.825061   11.644425    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734541    5.466412   12.537771    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501662    5.102642   13.345591    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199701    4.739937   14.162733    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638734    6.597386   15.022767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872917    4.381288   14.989401    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.398742    6.248423   15.815395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101678    5.833273   16.633318    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770144    5.485130   17.479191    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.454136    5.123601   18.345824    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166744    4.744916   19.016633    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951557    6.957039   19.057093    ( 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 04:52:56  -114.152537  -1.95
iter:   2 04:53:35  -125.422696  -1.67  -2.02
iter:   3 04:54:15  -113.169055  -2.14  -1.69
iter:   4 04:54:55  -111.991388  -2.80  -2.22
iter:   5 04:55:34  -111.901766  -3.37  -2.64
iter:   6 04:56:13  -111.880175c -3.79  -2.74
iter:   7 04:56:52  -111.857769c -4.35  -2.90
iter:   8 04:57:32  -111.851321c -4.19  -3.06
iter:   9 04:58:11  -111.850682c -4.80  -3.21
iter:  10 04:58:51  -111.849229c -5.19  -3.28
iter:  11 04:59:32  -111.849853c -5.35  -3.40
iter:  12 05:00:12  -111.848721c -5.09  -3.45
iter:  13 05:00:52  -111.848647c -5.79  -3.63
iter:  14 05:01:29  -111.848503c -6.03  -3.75
iter:  15 05:02:08  -111.848230c -5.66  -3.77
iter:  16 05:02:47  -111.848298c -6.17  -4.06c
iter:  17 05:03:24  -111.848114c -6.72  -4.01c
iter:  18 05:04:05  -111.848100c -6.72  -4.11c
iter:  19 05:04:45  -111.848000c -6.68  -4.20c
iter:  20 05:05:26  -111.848047c -7.21  -4.34c
iter:  21 05:06:03  -111.847997c -7.04  -4.34c
iter:  22 05:06:42  -111.848022c -7.23  -4.55c
iter:  23 05:07:21  -111.848046c -7.62c -4.71c

Converged after 23 iterations.

Dipole moment: (-0.896942, 0.875319, -0.163898) |e|*Ang

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

Kinetic:       -193.719776
Potential:      +31.463830
External:        +0.000000
XC:             +54.029774
Entropy (-ST):   -2.046291
Local:           -2.598729
--------------------------
Free energy:   -112.871191
Extrapolated:  -111.848046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44680    1.54412
  0   288     -0.42432    1.46025
  0   289     -0.38183    1.27767
  0   290     -0.35282    1.13918

  1   287     -0.39183    1.32313
  1   288     -0.36166    1.18223
  1   289     -0.34534    1.10235
  1   290     -0.32408    0.99642


Fermi level: -0.32480

No gap

Forces in eV/Ang:
  0 Pd    0.06795    0.01563    0.05213
  1 Pd    0.03844   -0.00584    0.06900
  2 Au   -0.01086    0.00192   -0.12732
  3 Au    0.01823   -0.00689   -0.07602
  4 Pd   -0.07843   -0.04792   -0.10871
  5 Pd   -0.00693    0.06746   -0.06962
  6 Pd    0.03621   -0.07971    0.03276
  7 Au   -0.04388   -0.00518    0.08807
  8 Pd    0.01415   -0.00443   -0.11248
  9 Au    0.03391   -0.03550   -0.04168
 10 Pd   -0.02213    0.05432   -0.04565
 11 Pd   -0.05519   -0.01806    0.00256
 12 Pd    0.02671   -0.04204    0.05055
 13 Au    0.01073   -0.02786    0.03752
 14 Pd    0.00761   -0.08379   -0.03303
 15 Pd    0.06042    0.07431    0.02828
 16 Pd    0.01336   -0.05611   -0.02964
 17 Pd   -0.03609    0.07238   -0.05618
 18 Pd    0.05064    0.00828    0.04674
 19 Pd    0.03392    0.02024    0.10486
 20 Pd    0.02565   -0.06222    0.09922
 21 Pd    0.01348   -0.00210    0.08746
 22 Pd   -0.03739   -0.01496    0.00173
 23 Pd   -0.01254    0.01386   -0.00404
 24 Pd    0.01783   -0.02283    0.02501
 25 Pd    0.03917    0.02242    0.05700
 26 Pd   -0.10185    0.04387   -0.06737
 27 Pd   -0.03872    0.01885   -0.00171
 28 Pd    0.05379    0.01318   -0.00309
 29 Au   -0.02577    0.03346   -0.04499
 30 Pd   -0.04044    0.04917   -0.02652
 31 Pd    0.03841   -0.02989    0.01365
 32 Pd    0.01856    0.00576    0.02961
 33 Au   -0.00519   -0.03940    0.00329
 34 Pd    0.04271    0.03610   -0.08764
 35 Pd    0.02014    0.00915    0.11096
 36 Au   -0.03375    0.04432    0.07813
 37 Pd   -0.05637   -0.00287   -0.06669
 38 Au   -0.07408   -0.01228    0.01294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325751   -0.007096   10.152207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104143    2.219856   10.128871    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616443    4.024726   10.747890    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815157    1.814173   10.765286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274212    3.667656   11.613632    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466961    1.466317   11.643526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954586    3.331875   12.538169    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.137559    1.118430   12.529060    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698261    2.921070   13.356103    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896766    0.738681   13.356928    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382943    2.575155   14.182856    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614166    0.387644   14.145825    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082375    2.223112   15.023004    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271227   -0.009161   15.014108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771978    1.853537   15.828743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558948    4.023512   15.831573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499904    1.494762   16.628668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305465    3.643174   16.610444    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232836    1.137298   17.508551    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000334    3.303351   17.509195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888680    0.749458   18.286299    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669593    2.902274   18.269537    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575847    0.397865   19.080071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389417    2.565997   19.031573    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837276    4.408478   10.102641    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658848    6.578817   10.053758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402072    6.236927   10.838253    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005797    5.821480   11.632023    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738227    5.464555   12.539123    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500629    5.103681   13.336837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196758    4.743986   14.158468    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639990    6.592996   15.032328    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876402    4.380003   14.995885    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400562    6.244259   15.819907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113415    5.833205   16.621934    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774581    5.484265   17.504033    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.442955    5.129896   18.372711    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155843    4.740866   18.992957    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.935969    6.954450   19.054409    ( 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 05:08:18  -112.994407  -2.12
iter:   2 05:08:57  -113.293316  -2.23  -2.16
iter:   3 05:09:38  -113.116319  -2.68  -2.23
iter:   4 05:10:18  -111.966238  -3.24  -2.16
iter:   5 05:10:56  -111.907454  -4.11  -2.75
iter:   6 05:11:36  -111.898125c -4.13  -2.98
iter:   7 05:12:16  -111.896233c -4.45  -3.06
iter:   8 05:12:55  -111.890229c -4.54  -3.15
iter:   9 05:13:35  -111.889628c -5.09  -3.32
iter:  10 05:14:15  -111.893893c -4.98  -3.41
iter:  11 05:14:57  -111.889440c -5.22  -3.26
iter:  12 05:15:36  -111.888993c -5.68  -3.65
iter:  13 05:16:16  -111.888960c -5.83  -3.81
iter:  14 05:16:57  -111.888767c -6.25  -3.94
iter:  15 05:17:37  -111.888661c -5.90  -3.99
iter:  16 05:18:17  -111.888638c -6.45  -4.22c
iter:  17 05:18:58  -111.888548c -6.81  -4.26c
iter:  18 05:19:40  -111.888533c -6.93  -4.09c
iter:  19 05:20:20  -111.888518c -6.99  -4.45c
iter:  20 05:20:59  -111.888536c -7.35  -4.62c
iter:  21 05:21:41  -111.888531c -7.59c -4.73c

Converged after 21 iterations.

Dipole moment: (-0.901949, 1.073475, -0.184333) |e|*Ang

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

Kinetic:       -196.560975
Potential:      +33.769015
External:        +0.000000
XC:             +54.512437
Entropy (-ST):   -2.035205
Local:           -2.591406
--------------------------
Free energy:   -112.906134
Extrapolated:  -111.888531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45457    1.54063
  0   288     -0.42845    1.44180
  0   289     -0.38835    1.26729
  0   290     -0.36152    1.13890

  1   287     -0.40049    1.32271
  1   288     -0.37002    1.18033
  1   289     -0.34936    1.07887
  1   290     -0.33176    0.99104


Fermi level: -0.33356

No gap

Forces in eV/Ang:
  0 Pd    0.03635    0.02979   -0.00853
  1 Pd   -0.00692   -0.03996    0.02933
  2 Au   -0.03468    0.01198   -0.05016
  3 Au    0.01480    0.01291   -0.02192
  4 Pd   -0.03001   -0.01206   -0.02134
  5 Pd    0.02031    0.00828   -0.01664
  6 Pd   -0.00081   -0.02787    0.04514
  7 Au   -0.01170   -0.00658    0.06013
  8 Pd    0.01071    0.01683   -0.05295
  9 Au    0.00978    0.00699   -0.01945
 10 Pd   -0.03540    0.02057   -0.03254
 11 Pd   -0.02225   -0.00227   -0.02183
 12 Pd    0.01480   -0.01499    0.04048
 13 Au    0.02662    0.01086   -0.02495
 14 Pd    0.05257   -0.01788   -0.00363
 15 Pd    0.00878   -0.02178    0.00216
 16 Pd   -0.01555   -0.02075   -0.02346
 17 Pd   -0.01639    0.01011   -0.03455
 18 Pd    0.00206    0.00689   -0.00397
 19 Pd    0.01873   -0.00477    0.02050
 20 Pd    0.02894   -0.03487    0.05731
 21 Pd    0.03802    0.00827    0.02729
 22 Pd   -0.00783   -0.03331   -0.00492
 23 Pd   -0.02368    0.00526    0.01029
 24 Pd    0.03246   -0.01045    0.00648
 25 Pd    0.00779    0.04034    0.04430
 26 Pd   -0.05069    0.01112   -0.03752
 27 Pd   -0.00232    0.00950    0.06569
 28 Pd    0.01908    0.01098   -0.00417
 29 Au   -0.02053    0.00611   -0.06040
 30 Pd   -0.01902   -0.00279   -0.07243
 31 Pd    0.03202   -0.01191    0.00560
 32 Pd    0.03769   -0.03743    0.02194
 33 Au   -0.01206   -0.00935    0.00049
 34 Pd    0.01522    0.03567   -0.01785
 35 Pd   -0.01505    0.01368    0.05768
 36 Au   -0.00206    0.01832    0.02982
 37 Pd   -0.03496    0.02661    0.00297
 38 Au   -0.06030   -0.01240    0.02339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337066   -0.003669   10.159515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107846    2.216683   10.140295    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614148    4.025893   10.723939    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820039    1.814225   10.748884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266099    3.665515   11.597879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466567    1.470356   11.632687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954452    3.327142   12.546653    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132186    1.118814   12.544459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700797    2.922235   13.343792    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897702    0.739013   13.352631    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378592    2.579803   14.178197    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612513    0.388218   14.140580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085594    2.220758   15.032570    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274948   -0.008164   15.013232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777114    1.850052   15.830485    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560094    4.023632   15.837083    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500037    1.492787   16.625362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303515    3.646032   16.602867    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240038    1.141899   17.516408    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007331    3.304179   17.522487    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893159    0.743939   18.300005    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673226    2.900676   18.277015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572242    0.395543   19.079258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386448    2.567196   19.028071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839278    4.407136   10.107440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661372    6.583631   10.061030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393292    6.240687   10.826223    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997116    5.819865   11.634222    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740719    5.464600   12.539440    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498283    5.103651   13.324897    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194123    4.743669   14.146804    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643494    6.590101   15.038163    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883000    4.373635   15.001572    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400089    6.242131   15.822720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.120480    5.836519   16.616926    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774135    5.485241   17.521746    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.437662    5.134168   18.388986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147059    4.742423   18.982450    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.921603    6.951732   19.055530    ( 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 05:22:41  -112.288187  -2.53
iter:   2 05:23:16  -112.749574  -2.64  -2.39
iter:   3 05:23:55  -112.559437  -2.96  -2.32
iter:   4 05:24:37  -111.924995  -3.55  -2.29
iter:   5 05:25:16  -111.908153  -4.38  -3.00
iter:   6 05:25:56  -111.905059c -4.73  -3.21
iter:   7 05:26:36  -111.902695c -4.72  -3.30
iter:   8 05:27:16  -111.902322c -5.16  -3.46
iter:   9 05:27:56  -111.901781c -5.50  -3.55
iter:  10 05:28:37  -111.906102c -5.34  -3.68
iter:  11 05:29:18  -111.901829c -5.64  -3.40
iter:  12 05:29:58  -111.901816c -6.25  -3.90
iter:  13 05:30:37  -111.901837c -6.38  -4.00
iter:  14 05:31:18  -111.901751c -6.31  -4.13c
iter:  15 05:31:57  -111.901696c -6.56  -4.34c
iter:  16 05:32:37  -111.901594c -6.92  -4.43c
iter:  17 05:33:18  -111.901636c -7.31  -4.28c
iter:  18 05:33:59  -111.901620c -7.55c -4.49c

Converged after 18 iterations.

Dipole moment: (-0.660996, 0.997377, -0.174500) |e|*Ang

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

Kinetic:       -197.978241
Potential:      +34.906511
External:        +0.000000
XC:             +54.765426
Entropy (-ST):   -2.029379
Local:           -2.580626
--------------------------
Free energy:   -112.916310
Extrapolated:  -111.901620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45983    1.53730
  0   288     -0.43139    1.42859
  0   289     -0.39236    1.25710
  0   290     -0.36800    1.14025

  1   287     -0.40608    1.31996
  1   288     -0.37614    1.17991
  1   289     -0.35458    1.07395
  1   290     -0.33750    0.98871


Fermi level: -0.33976

No gap

Forces in eV/Ang:
  0 Pd    0.00486    0.01898   -0.00793
  1 Pd   -0.02438   -0.02893    0.01165
  2 Au   -0.01287    0.00719   -0.01562
  3 Au    0.00626    0.01110    0.00360
  4 Pd    0.00272   -0.00851    0.00414
  5 Pd    0.02886   -0.02341    0.00200
  6 Pd   -0.00477    0.00323    0.00404
  7 Au   -0.00060    0.00878   -0.01459
  8 Pd   -0.00297    0.00686   -0.01607
  9 Au    0.01259    0.02801    0.02118
 10 Pd   -0.02549    0.00263   -0.01010
 11 Pd   -0.01183    0.00009   -0.01158
 12 Pd    0.01285    0.00590    0.02280
 13 Au    0.00563   -0.01464    0.01203
 14 Pd    0.03425   -0.01409    0.00130
 15 Pd    0.00372   -0.01634   -0.01227
 16 Pd   -0.00297   -0.01816   -0.01428
 17 Pd    0.00313   -0.00532   -0.00617
 18 Pd   -0.02145   -0.00909   -0.01302
 19 Pd   -0.00056   -0.01015   -0.01275
 20 Pd    0.00885    0.00192    0.01322
 21 Pd    0.02438    0.00854    0.00730
 22 Pd   -0.00230   -0.01486   -0.00235
 23 Pd   -0.01632    0.00062    0.01385
 24 Pd   -0.00301    0.00961   -0.00167
 25 Pd   -0.01323    0.03138    0.01315
 26 Pd    0.00732   -0.00598   -0.02004
 27 Pd    0.03134    0.01136    0.02775
 28 Pd   -0.00757    0.00030    0.00425
 29 Au   -0.00962    0.01421   -0.02042
 30 Pd   -0.00071    0.00039   -0.00763
 31 Pd    0.02062   -0.00424    0.00395
 32 Pd    0.00503    0.00061    0.00648
 33 Au   -0.00327   -0.02148   -0.03317
 34 Pd   -0.00745    0.00266   -0.02576
 35 Pd   -0.01469    0.01164    0.00850
 36 Au    0.00014   -0.00347   -0.00067
 37 Pd   -0.01395    0.01030    0.02923
 38 Au   -0.02788    0.00373    0.02726

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.731    14.731   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.409    65.409   1.3% ||
Hamiltonian:                                11.553     0.063   0.0% |
 Atomic:                                     3.018     2.323   0.0% |
  XC Correction:                             0.695     0.695   0.0% |
 Calculate atomic Hamiltonians:              4.794     4.794   0.1% |
 Communicate:                                0.428     0.428   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 3.210     3.210   0.1% |
LCAO initialization:                        55.665     0.389   0.0% |
 LCAO eigensolver:                           4.985     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.601     0.601   0.0% |
  Orbital Layouts:                           0.382     0.382   0.0% |
  Potential matrix:                          3.904     3.904   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              49.162    49.162   1.0% |
 Set positions (LCAO WFS):                   1.129     0.284   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.550     0.550   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.589     0.589   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                4744.039   199.779   4.1% |-|
 Davidson:                                3916.326   771.233  15.7% |-----|
  Apply H:                                 425.967   415.611   8.5% |--|
   HMM T:                                   10.356    10.356   0.2% |
  Subspace diag:                           706.090     0.036   0.0% |
   calc_h_matrix:                          530.993   103.875   2.1% ||
    Apply H:                               427.118   416.281   8.5% |--|
     HMM T:                                 10.837    10.837   0.2% |
   diagonalize:                             11.882    11.882   0.2% |
   rotate_psi:                             163.178   163.178   3.3% ||
  calc. matrices:                         1467.164   623.955  12.7% |----|
   Apply H:                                843.209   822.617  16.7% |------|
    HMM T:                                  20.591    20.591   0.4% |
  diagonalize:                             242.430   242.430   4.9% |-|
  rotate_psi:                              303.441   303.441   6.2% |-|
 Density:                                  367.654     0.006   0.0% |
  Atomic density matrices:                   1.232     1.232   0.0% |
  Mix:                                     144.538   144.538   2.9% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          221.789   221.783   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              247.123     1.421   0.0% |
  Atomic:                                   55.235    38.827   0.8% |
   XC Correction:                           16.407    16.407   0.3% |
  Calculate atomic Hamiltonians:           110.298   110.298   2.2% ||
  Communicate:                               3.417     3.417   0.1% |
  Poisson:                                   0.907     0.907   0.0% |
  XC 3D grid:                               75.845    75.845   1.5% ||
 Orthonormalize:                            13.157     0.002   0.0% |
  calc_s_matrix:                             2.023     2.023   0.0% |
  inverse-cholesky:                          0.200     0.200   0.0% |
  projections:                               7.488     7.488   0.2% |
  rotate_psi_s:                              3.442     3.442   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.007    26.007   0.5% |
-------------------------------------------------------------------
Total:                                              4918.020 100.0%

Memory usage: 949.30 MiB
Date: Mon Mar 27 05:34:12 2023
