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

User:   lacmarco@node058.cluster
Date:   Sun Mar 26 23:06:53 2023
Arch:   x86_64
Pid:    90020
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: 172.66 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                   
                   AAu                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   PAu    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Au             Au             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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Pd     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 Au     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 Pd     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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     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 Pd     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 Pd     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 Au     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 23:08:33  -141.246810
iter:   2 23:09:09  -131.873979  -1.30  -1.20
iter:   3 23:09:44  -128.255378  -1.59  -1.27
iter:   4 23:10:20  -166.210860  -0.74  -1.30
iter:   5 23:10:55  -124.392944  -0.78  -1.24
iter:   6 23:11:31  -114.555476  -1.74  -1.71
iter:   7 23:12:06  -111.242053  -1.91  -1.81
iter:   8 23:12:42  -111.670176  -2.36  -1.84
iter:   9 23:13:18  -109.722548  -1.94  -1.90
iter:  10 23:13:53  -109.262498  -2.63  -2.05
iter:  11 23:14:29  -109.252335  -3.05  -2.14
iter:  12 23:15:06  -109.078280c -3.18  -2.17
iter:  13 23:15:43  -109.117249c -3.13  -2.26
iter:  14 23:16:23  -109.029084c -3.20  -2.35
iter:  15 23:17:02  -108.965534c -3.58  -2.41
iter:  16 23:17:40  -108.879819c -3.07  -2.53
iter:  17 23:18:19  -108.880495c -4.09  -2.80
iter:  18 23:18:57  -108.867244c -4.08  -2.84
iter:  19 23:19:36  -108.862235c -4.49  -2.98
iter:  20 23:20:14  -108.868338c -4.43  -3.12
iter:  21 23:20:53  -108.862584c -4.89  -3.12
iter:  22 23:21:31  -108.861819c -5.17  -3.38
iter:  23 23:22:10  -108.861479c -5.74  -3.63
iter:  24 23:22:49  -108.861668c -5.79  -3.73
iter:  25 23:23:27  -108.861402c -5.99  -3.77
iter:  26 23:24:06  -108.861670c -6.36  -3.81
iter:  27 23:24:45  -108.861567c -6.61  -3.84
iter:  28 23:25:23  -108.861713c -6.45  -3.96
iter:  29 23:26:02  -108.861615c -6.73  -3.99
iter:  30 23:26:42  -108.861527c -6.63  -4.10c
iter:  31 23:27:21  -108.861409c -6.79  -4.21c
iter:  32 23:28:00  -108.861534c -7.47c -4.20c

Converged after 32 iterations.

Dipole moment: (-0.686575, -1.305562, 0.133046) |e|*Ang

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

Kinetic:       -181.167814
Potential:      +21.639006
External:        +0.000000
XC:             +54.405974
Entropy (-ST):   -2.100918
Local:           -2.688241
--------------------------
Free energy:   -109.911993
Extrapolated:  -108.861534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52264    1.48684
  0   283     -0.47022    1.26345
  0   284     -0.45292    1.18129
  0   285     -0.43211    1.07910

  1   282     -0.48681    1.33884
  1   283     -0.46106    1.22034
  1   284     -0.44821    1.15845
  1   285     -0.42637    1.05055


Fermi level: -0.41626

No gap

Forces in eV/Ang:
  0 Pd    0.15403    0.09476    0.43377
  1 Pd    0.05682   -0.04445    0.27814
  2 Pd    0.16265    0.02059    0.10316
  3 Pd    0.12291    0.01679    0.02153
  4 Pd   -0.09042    0.21245   -0.36819
  5 Pd   -0.23157   -0.03876   -0.40220
  6 Pd   -0.08934    0.26101    0.03314
  7 Au   -0.15301   -0.02813   -0.34731
  8 Pd    0.06523    0.16919   -0.17583
  9 Au    0.16961   -0.14433   -0.12539
 10 Au   -0.12843    0.13076    0.18726
 11 Pd    0.14256   -0.24644   -0.01761
 12 Pd   -0.13008    0.05311    0.00721
 13 Pd    0.00370   -0.23845    0.25115
 14 Au    0.18862   -0.00878    0.08029
 15 Pd   -0.05663    0.14548   -0.16297
 16 Pd    0.11493   -0.21778    0.05793
 17 Pd    0.19049    0.03866   -0.07699
 18 Pd    0.03793   -0.24841    0.14149
 19 Au   -0.07071    0.14817    0.72111
 20 Pd   -0.03858   -0.13753    0.04796
 21 Pd   -0.03939   -0.07936    0.07797
 22 Pd    0.09735   -0.01006   -0.21196
 23 Au   -0.02800   -0.17921    0.07563
 24 Au   -0.07391   -0.10347   -0.26978
 25 Pd    0.07145   -0.03970   -0.08920
 26 Pd    0.04025   -0.03240   -0.02474
 27 Pd   -0.32819   -0.11926   -0.13686
 28 Pd    0.01376   -0.21865    0.25797
 29 Pd    0.03804   -0.04686    0.01637
 30 Pd    0.11162    0.20245   -0.05211
 31 Pd   -0.20388   -0.20705    0.13519
 32 Pd   -0.03814    0.28951   -0.26736
 33 Pd    0.14601   -0.06537   -0.13214
 34 Pd    0.09051    0.20716    0.12919
 35 Pd    0.00294    0.12704   -0.08421
 36 Au   -0.17293    0.34094    0.31905
 37 Pd   -0.14903   -0.00662   -0.43611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295052    0.009476   10.112391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080163    2.193767   10.096828    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603665    4.032115   10.898555    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804859    1.833522   10.890392    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270607    3.684932   11.670645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461659    1.461598   11.667244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962964    3.323419   12.530004    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161764    1.096293   12.491959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696507    2.947869   13.328332    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912112    0.718305   13.333376    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369389    2.577656   14.183866    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601656    0.341725   14.163380    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061474    2.203523   14.985086    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280019   -0.023845   15.009481    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811429    1.830965   15.811619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581737    4.044603   15.787293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496309    1.443697   16.628609    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298698    3.667552   16.615117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180858    1.074265   17.456190    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.964827    3.312135   17.514152    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891293    0.718984   18.266062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686044    2.923013   18.269063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597135    0.365362   19.059295    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379433    2.546660   19.088055    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861923    4.386077   10.042036    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671291    6.590666   10.060094    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386257    6.225027   10.885766    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041662    5.849973   11.693779    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768106    5.473665   12.552486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488620    5.124475   13.347552    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188227    4.783038   14.159929    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643758    6.573931   14.997885    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865500    4.425375   14.957630    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396833    6.221730   15.790376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083532    5.882615   16.635735    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767024    5.508234   17.433620    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.467523    5.163255   18.293171    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162162    4.762131   19.036880    ( 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 23:29:02  -110.654546  -1.62
iter:   2 23:29:43  -110.539978  -2.20  -2.11
iter:   3 23:30:25  -111.295645  -2.42  -2.13
iter:   4 23:31:07  -109.216119  -2.84  -2.02
iter:   5 23:31:49  -109.120333  -3.34  -2.53
iter:   6 23:32:31  -109.089415c -3.59  -2.72
iter:   7 23:33:12  -109.088597c -3.75  -2.86
iter:   8 23:33:55  -109.077488c -4.19  -2.93
iter:   9 23:34:36  -109.075116c -4.59  -3.05
iter:  10 23:35:17  -109.074990c -4.52  -3.15
iter:  11 23:35:58  -109.076941c -4.84  -3.29
iter:  12 23:36:40  -109.074234c -5.01  -3.23
iter:  13 23:37:21  -109.073321c -5.39  -3.47
iter:  14 23:38:03  -109.072934c -5.36  -3.61
iter:  15 23:38:43  -109.072453c -5.34  -3.78
iter:  16 23:39:26  -109.072537c -5.99  -3.90
iter:  17 23:40:08  -109.072433c -6.41  -4.00c
iter:  18 23:40:49  -109.072677c -6.54  -3.98
iter:  19 23:41:31  -109.072456c -6.57  -4.00
iter:  20 23:42:13  -109.072493c -6.48  -4.21c
iter:  21 23:42:54  -109.072457c -6.98  -4.38c
iter:  22 23:43:36  -109.072492c -7.18  -4.48c
iter:  23 23:44:18  -109.072451c -7.19  -4.52c
iter:  24 23:44:59  -109.072561c -7.41c -4.70c

Converged after 24 iterations.

Dipole moment: (-0.415881, -1.243382, 0.124157) |e|*Ang

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

Kinetic:       -186.536888
Potential:      +26.086344
External:        +0.000000
XC:             +55.138575
Entropy (-ST):   -2.095990
Local:           -2.712597
--------------------------
Free energy:   -110.120556
Extrapolated:  -109.072561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53754    1.49098
  0   283     -0.48022    1.24562
  0   284     -0.46812    1.18798
  0   285     -0.44399    1.06949

  1   282     -0.50310    1.34974
  1   283     -0.47877    1.23879
  1   284     -0.46076    1.15227
  1   285     -0.43956    1.04742


Fermi level: -0.43007

No gap

Forces in eV/Ang:
  0 Pd    0.05143   -0.00539    0.12646
  1 Pd    0.10134    0.02123    0.10467
  2 Pd    0.03130    0.05875   -0.02559
  3 Pd    0.03378    0.04463   -0.01910
  4 Pd   -0.08401    0.00927   -0.17474
  5 Pd   -0.09902    0.01841   -0.17591
  6 Pd   -0.07268    0.02269    0.01890
  7 Au   -0.10871    0.02137    0.22507
  8 Pd   -0.00237   -0.06695   -0.03817
  9 Au   -0.04811    0.03554    0.05309
 10 Au    0.02343   -0.07182   -0.08923
 11 Pd    0.09366    0.01915   -0.07126
 12 Pd    0.06973   -0.02769    0.01732
 13 Pd    0.02582    0.06187   -0.07347
 14 Au   -0.09307    0.07957   -0.01582
 15 Pd   -0.00623    0.05169    0.09070
 16 Pd    0.09191    0.01223   -0.00267
 17 Pd    0.01213    0.01832    0.03180
 18 Pd    0.06397    0.00259    0.12156
 19 Au    0.11708   -0.03563    0.26296
 20 Pd   -0.00858   -0.00488   -0.01536
 21 Pd    0.02995    0.01426    0.02069
 22 Pd    0.02183   -0.00469   -0.10423
 23 Au   -0.01744   -0.01741   -0.03146
 24 Au    0.01984   -0.04098   -0.10451
 25 Pd    0.07635   -0.11091   -0.01301
 26 Pd   -0.00649   -0.01571   -0.11889
 27 Pd   -0.08027   -0.03435   -0.11443
 28 Pd   -0.03824    0.03989   -0.08410
 29 Pd    0.06417    0.01458   -0.00180
 30 Pd    0.00951   -0.00855   -0.02951
 31 Pd    0.04069    0.08727   -0.01232
 32 Pd   -0.10384   -0.14071    0.11767
 33 Pd    0.01303   -0.09193   -0.02301
 34 Pd    0.10889    0.00978    0.10482
 35 Pd   -0.01329   -0.05085    0.01666
 36 Au   -0.10999    0.03238    0.14422
 37 Pd   -0.20963    0.04035   -0.20203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304664    0.011060   10.137309    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093340    2.195211   10.115563    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611124    4.039465   10.897973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811680    1.839132   10.888662    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258672    3.690979   11.641614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444672    1.462845   11.637282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952380    3.332168   12.532988    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145478    1.098135   12.510163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697754    2.943993   13.319762    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910449    0.719089   13.336655    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369130    2.572312   14.177807    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615937    0.338208   14.154636    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066589    2.201525   14.987280    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283125   -0.022180   15.006757    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804952    1.840065   15.811645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579686    4.054045   15.794092    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509741    1.440040   16.629649    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304565    3.670598   16.617038    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189224    1.068765   17.473708    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976865    3.311429   17.561742    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889389    0.715201   18.265386    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688627    2.922827   18.273304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601962    0.364579   19.042157    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376740    2.540439   19.086143    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862516    4.378869   10.023515    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681888    6.576771   10.056489    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386439    6.222434   10.871287    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024611    5.843171   11.677202    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763956    5.473222   12.548678    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497012    5.125086   13.347725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191947    4.786766   14.155261    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643754    6.579299   14.999602    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852468    4.415684   14.965144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401767    6.209454   15.784600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098378    5.888597   16.651008    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765539    5.505256   17.433602    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.450623    5.175005   18.317486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134169    4.766694   19.003071    ( 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 23:46:02  -110.149603  -2.09
iter:   2 23:46:42  -115.704096  -2.00  -2.19
iter:   3 23:47:25  -109.786616  -2.41  -1.84
iter:   4 23:48:07  -109.239378  -3.11  -2.37
iter:   5 23:48:49  -109.158820  -3.62  -2.73
iter:   6 23:49:31  -109.158825c -4.16  -2.94
iter:   7 23:50:12  -109.146585c -4.53  -3.01
iter:   8 23:50:46  -109.141891c -4.42  -3.16
iter:   9 23:51:20  -109.141558c -4.96  -3.34
iter:  10 23:51:54  -109.141803c -5.11  -3.45
iter:  11 23:52:27  -109.141726c -5.31  -3.47
iter:  12 23:53:01  -109.140967c -5.74  -3.65
iter:  13 23:53:35  -109.141424c -5.80  -3.73
iter:  14 23:54:09  -109.140861c -6.09  -3.80
iter:  15 23:54:43  -109.140943c -6.09  -4.00
iter:  16 23:55:17  -109.140805c -6.43  -4.16c
iter:  17 23:55:51  -109.140870c -6.75  -4.29c
iter:  18 23:56:25  -109.140740c -6.99  -4.27c
iter:  19 23:56:59  -109.140842c -7.25  -4.37c
iter:  20 23:57:45  -109.140745c -7.20  -4.40c
iter:  21 23:58:34  -109.140780c -7.39  -4.57c
iter:  22 23:59:23  -109.140786c -7.66c -4.71c

Converged after 22 iterations.

Dipole moment: (-1.168042, -1.599781, 0.162687) |e|*Ang

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

Kinetic:       -188.677128
Potential:      +27.769452
External:        +0.000000
XC:             +55.513012
Entropy (-ST):   -2.087853
Local:           -2.702194
--------------------------
Free energy:   -110.184712
Extrapolated:  -109.140786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54639    1.48501
  0   283     -0.48947    1.24014
  0   284     -0.47581    1.17478
  0   285     -0.45328    1.06388

  1   282     -0.51104    1.33882
  1   283     -0.49088    1.24674
  1   284     -0.46892    1.14121
  1   285     -0.44922    1.04363


Fermi level: -0.44049

No gap

Forces in eV/Ang:
  0 Pd    0.05410   -0.00232    0.03516
  1 Pd    0.06233   -0.02961    0.09300
  2 Pd   -0.03683    0.03965   -0.04311
  3 Pd   -0.03372    0.01814   -0.01205
  4 Pd   -0.03716   -0.07036   -0.07634
  5 Pd   -0.00183    0.01816   -0.08699
  6 Pd   -0.02393   -0.01891   -0.00606
  7 Au   -0.01114    0.02012    0.11952
  8 Pd   -0.00849   -0.01821    0.03232
  9 Au   -0.02313    0.01627   -0.01409
 10 Au   -0.00640    0.03842   -0.05545
 11 Pd   -0.01483    0.06852   -0.04459
 12 Pd    0.01497    0.01404    0.09827
 13 Pd    0.03326    0.00418   -0.01137
 14 Au    0.03034    0.00403    0.01332
 15 Pd    0.02338   -0.02249    0.04799
 16 Pd    0.00833    0.04172   -0.06843
 17 Pd    0.00412   -0.03160   -0.03784
 18 Pd    0.04942    0.06473    0.06613
 19 Au    0.03874   -0.05059    0.11828
 20 Pd    0.03577    0.00052   -0.00933
 21 Pd    0.05556   -0.00188    0.00897
 22 Pd   -0.03688   -0.00239   -0.05954
 23 Au   -0.01129    0.01567   -0.02117
 24 Au    0.04224   -0.01344   -0.02361
 25 Pd    0.01839   -0.01651    0.04898
 26 Pd   -0.04133    0.03596   -0.08646
 27 Pd    0.00351   -0.02748   -0.07979
 28 Pd   -0.03522    0.01667   -0.06248
 29 Pd    0.01522    0.01345   -0.01366
 30 Pd   -0.01627   -0.04628   -0.00164
 31 Pd    0.02241    0.02097   -0.02764
 32 Pd   -0.02617   -0.06386    0.09760
 33 Pd    0.00731    0.00360    0.00794
 34 Pd    0.08902   -0.03084   -0.00037
 35 Pd    0.00224   -0.04431    0.03577
 36 Au   -0.09398   -0.01319    0.06472
 37 Pd   -0.15095    0.04827   -0.02823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318639    0.012565   10.157426    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108457    2.190400   10.140526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610128    4.048513   10.892417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810399    1.844138   10.886474    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247479    3.684907   11.614519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435358    1.465591   11.607710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943749    3.335824   12.533510    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136037    1.101542   12.530334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697754    2.942182   13.319482    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908618    0.719894   13.333778    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366223    2.578406   14.169627    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620449    0.344368   14.144377    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068860    2.203812   15.003649    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289484   -0.024311   15.007570    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810200    1.843667   15.814888    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581886    4.055745   15.801688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517234    1.442323   16.620008    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309888    3.667184   16.610630    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200403    1.073626   17.492091    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986076    3.305284   17.606728    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893850    0.712063   18.264358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697724    2.921351   18.277257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599145    0.363793   19.023952    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373648    2.538280   19.083214    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868350    4.372843   10.009702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689395    6.568888   10.061747    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380540    6.226777   10.852368    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014759    5.834844   11.657046    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757179    5.472628   12.541147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502801    5.126758   13.345855    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192211    4.783572   14.152683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644423    6.581520   14.997721    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843374    4.406383   14.979348    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406651    6.204934   15.782033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118752    5.888672   16.657954    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765429    5.499034   17.438060    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.427609    5.181709   18.340452    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098726    4.775774   18.980998    ( 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 00:00:38  -109.938976  -2.14
iter:   2 00:01:27  -111.401682  -2.27  -2.24
iter:   3 00:02:16  -110.211877  -2.58  -2.09
iter:   4 00:03:04  -109.207135  -3.32  -2.22
iter:   5 00:03:54  -109.187760  -3.90  -2.97
iter:   6 00:04:43  -109.180881c -4.39  -3.03
iter:   7 00:05:31  -109.178712c -4.43  -3.18
iter:   8 00:06:20  -109.177533c -4.80  -3.33
iter:   9 00:07:09  -109.177201c -5.18  -3.43
iter:  10 00:07:58  -109.176911c -5.15  -3.53
iter:  11 00:08:47  -109.177392c -5.51  -3.73
iter:  12 00:09:33  -109.176871c -5.86  -3.78
iter:  13 00:10:16  -109.176776c -5.96  -3.72
iter:  14 00:10:55  -109.176682c -6.06  -4.00
iter:  15 00:11:36  -109.176620c -6.29  -4.15c
iter:  16 00:12:18  -109.176623c -6.61  -4.21c
iter:  17 00:12:58  -109.176553c -6.89  -4.31c
iter:  18 00:13:39  -109.176628c -7.15  -4.41c
iter:  19 00:14:20  -109.176528c -7.02  -4.40c
iter:  20 00:15:00  -109.176562c -7.38  -4.54c
iter:  21 00:15:41  -109.176590c -7.51c -4.77c

Converged after 21 iterations.

Dipole moment: (-1.297312, -1.630974, 0.165185) |e|*Ang

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

Kinetic:       -189.984050
Potential:      +28.778369
External:        +0.000000
XC:             +55.762456
Entropy (-ST):   -2.077891
Local:           -2.694419
--------------------------
Free energy:   -110.215536
Extrapolated:  -109.176590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55438    1.47578
  0   283     -0.50129    1.24688
  0   284     -0.48102    1.14959
  0   285     -0.46277    1.05941

  1   282     -0.51821    1.32450
  1   283     -0.50085    1.24481
  1   284     -0.47720    1.13087
  1   285     -0.45803    1.03578


Fermi level: -0.45088

No gap

Forces in eV/Ang:
  0 Pd    0.05357    0.00237   -0.04280
  1 Pd    0.01189   -0.04823    0.01638
  2 Pd   -0.05336   -0.00502   -0.02725
  3 Pd   -0.02347    0.00891   -0.00564
  4 Pd   -0.00789   -0.04481   -0.01130
  5 Pd    0.04070    0.01098   -0.00821
  6 Pd    0.01923   -0.01269    0.03627
  7 Au    0.01607    0.00434    0.06428
  8 Pd   -0.02603    0.03344    0.02366
  9 Au   -0.01749    0.02626    0.02280
 10 Au   -0.00267    0.03032   -0.04497
 11 Pd   -0.01263    0.01978   -0.05276
 12 Pd    0.01831   -0.00007    0.07138
 13 Pd   -0.01190   -0.01133    0.00874
 14 Au    0.01307   -0.03256    0.00602
 15 Pd    0.03250   -0.00396    0.00876
 16 Pd    0.02494    0.00703   -0.05680
 17 Pd   -0.00454   -0.00092   -0.01140
 18 Pd    0.01366    0.04091    0.02500
 19 Au   -0.02348   -0.00166    0.03379
 20 Pd    0.03415   -0.00353   -0.00031
 21 Pd    0.02989   -0.01144    0.01471
 22 Pd   -0.04039   -0.00469   -0.02716
 23 Au   -0.00303    0.01658   -0.01581
 24 Au    0.02944    0.00256    0.00671
 25 Pd   -0.03429    0.03247    0.03193
 26 Pd   -0.00126    0.02495   -0.03260
 27 Pd    0.00134   -0.01397   -0.00613
 28 Pd   -0.02832   -0.01630    0.00362
 29 Pd   -0.01955    0.03360   -0.03836
 30 Pd   -0.01005    0.00566   -0.02910
 31 Pd    0.01656   -0.02700   -0.01669
 32 Pd    0.03650   -0.02341    0.03061
 33 Pd    0.01366    0.00731    0.01209
 34 Pd    0.01307   -0.03111   -0.03622
 35 Pd    0.00499   -0.01431    0.02819
 36 Au   -0.04516   -0.02926   -0.00112
 37 Pd   -0.05621    0.02936    0.04094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330113    0.013575   10.159714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114829    2.183070   10.150620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604045    4.050611   10.887796    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808094    1.847061   10.885111    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242517    3.678873   11.603225    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436359    1.467686   11.596144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943096    3.336475   12.538897    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133968    1.102978   12.544512    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694562    2.946158   13.321175    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906056    0.723365   13.336388    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364984    2.583301   14.161610    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621717    0.347315   14.134149    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072124    2.204129   15.016774    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289565   -0.026541   15.009085    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812598    1.841141   15.816515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586305    4.057016   15.804889    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523962    1.442826   16.610720    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311466    3.666825   16.607890    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205588    1.078889   17.501581    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986128    3.304040   17.627640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899001    0.710211   18.264124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703789    2.919338   18.280701    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593972    0.362891   19.014111    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372232    2.538927   19.080431    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873382    4.370873   10.004985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687774    6.569851   10.066448    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379286    6.230603   10.842368    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010183    5.830218   11.649845    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751547    5.469826   12.540175    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502464    5.131564   13.340406    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191606    4.784557   14.147595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646350    6.578592   14.995600    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844740    4.400785   14.986676    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410367    6.203360   15.782151    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126616    5.885690   16.656654    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765898    5.495762   17.442551    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.414502    5.181294   18.348574    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080325    4.782076   18.976972    ( 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 00:16:42  -109.310190  -2.73
iter:   2 00:17:24  -109.554044  -3.06  -2.65
iter:   3 00:18:04  -109.440380c -3.32  -2.44
iter:   4 00:18:45  -109.191006  -3.97  -2.50
iter:   5 00:19:24  -109.190375c -4.66  -3.35
iter:   6 00:20:06  -109.188754c -4.94  -3.37
iter:   7 00:20:45  -109.188000c -5.01  -3.51
iter:   8 00:21:26  -109.187806c -5.50  -3.68
iter:   9 00:22:06  -109.187600c -5.60  -3.79
iter:  10 00:22:46  -109.188037c -5.80  -3.92
iter:  11 00:23:28  -109.187577c -6.21  -3.96
iter:  12 00:24:08  -109.187636c -6.49  -4.00c
iter:  13 00:24:48  -109.187588c -6.49  -4.17c
iter:  14 00:25:29  -109.187542c -6.64  -4.33c
iter:  15 00:26:10  -109.187538c -6.97  -4.45c
iter:  16 00:26:50  -109.187482c -7.18  -4.48c
iter:  17 00:27:31  -109.187528c -7.57c -4.56c

Converged after 17 iterations.

Dipole moment: (-1.067566, -1.543215, 0.155995) |e|*Ang

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

Kinetic:       -190.515022
Potential:      +29.187894
External:        +0.000000
XC:             +55.863643
Entropy (-ST):   -2.072975
Local:           -2.687554
--------------------------
Free energy:   -110.224015
Extrapolated:  -109.187528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55794    1.47215
  0   283     -0.50716    1.25330
  0   284     -0.48194    1.13207
  0   285     -0.46747    1.06040

  1   282     -0.52218    1.32215
  1   283     -0.50466    1.24155
  1   284     -0.48084    1.12664
  1   285     -0.46176    1.03192


Fermi level: -0.45537

No gap

Forces in eV/Ang:
  0 Pd    0.02314    0.01080   -0.03330
  1 Pd   -0.01059   -0.01995   -0.00702
  2 Pd   -0.01621   -0.01272   -0.00907
  3 Pd    0.00319   -0.01231    0.01390
  4 Pd    0.00516   -0.01095    0.00666
  5 Pd    0.03445    0.00172    0.01155
  6 Pd    0.00594   -0.01341    0.01655
  7 Au    0.01554   -0.01414   -0.00008
  8 Pd    0.00251    0.01702    0.00887
  9 Au   -0.00286    0.01090    0.00258
 10 Au    0.00018    0.03092   -0.01664
 11 Pd   -0.01488    0.01422   -0.02893
 12 Pd   -0.00849    0.00181    0.03634
 13 Pd   -0.00582   -0.00799    0.01317
 14 Au    0.02538   -0.01822    0.02488
 15 Pd    0.01921   -0.01468   -0.01047
 16 Pd    0.00574   -0.00403   -0.02475
 17 Pd   -0.00261    0.01210   -0.00630
 18 Pd    0.00032   -0.00868   -0.00136
 19 Au   -0.01489    0.01710    0.00728
 20 Pd    0.00330    0.00327   -0.00698
 21 Pd   -0.01807   -0.01829   -0.01250
 22 Pd   -0.01235   -0.00108   -0.01344
 23 Au   -0.00217   -0.00158   -0.01297
 24 Au   -0.00674   -0.00020    0.01502
 25 Pd   -0.01601    0.03263    0.03063
 26 Pd   -0.00576    0.00872   -0.00650
 27 Pd    0.01997    0.00056   -0.00582
 28 Pd   -0.01216    0.00293    0.01594
 29 Pd   -0.01653    0.01702   -0.03823
 30 Pd   -0.00753    0.00133   -0.01734
 31 Pd   -0.00511   -0.02641    0.01180
 32 Pd    0.03222    0.00027    0.01644
 33 Pd    0.01233    0.00844   -0.01060
 34 Pd   -0.02033   -0.01838   -0.02048
 35 Pd   -0.01235    0.00555    0.00531
 36 Au   -0.00884   -0.01653   -0.01794
 37 Pd    0.00923    0.01860    0.04412

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.857    14.857   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.051    74.051   1.5% ||
Hamiltonian:                                11.171     0.076   0.0% |
 Atomic:                                     1.883     1.139   0.0% |
  XC Correction:                             0.745     0.745   0.0% |
 Calculate atomic Hamiltonians:              5.690     5.690   0.1% |
 Communicate:                                0.173     0.173   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.309     3.309   0.1% |
LCAO initialization:                        54.683     0.381   0.0% |
 LCAO eigensolver:                           4.125     0.001   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.310     0.310   0.0% |
  Potential matrix:                          3.726     3.726   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              49.187    49.187   1.0% |
 Set positions (LCAO WFS):                   0.989     0.217   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.505     0.505   0.0% |
  ST tci:                                    0.206     0.206   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.522     0.522   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4670.692   256.542   5.3% |-|
 Davidson:                                3783.500   743.954  15.3% |-----|
  Apply H:                                 414.766   405.831   8.4% |--|
   HMM T:                                    8.935     8.935   0.2% |
  Subspace diag:                           646.358     0.032   0.0% |
   calc_h_matrix:                          479.947    94.766   2.0% ||
    Apply H:                               385.181   376.236   7.8% |--|
     HMM T:                                  8.945     8.945   0.2% |
   diagonalize:                             12.351    12.351   0.3% |
   rotate_psi:                             154.027   154.027   3.2% ||
  calc. matrices:                         1374.616   587.625  12.1% |----|
   Apply H:                                786.991   768.800  15.8% |-----|
    HMM T:                                  18.191    18.191   0.4% |
  diagonalize:                             312.018   312.018   6.4% |--|
  rotate_psi:                              291.788   291.788   6.0% |-|
 Density:                                  382.453     0.006   0.0% |
  Atomic density matrices:                   1.206     1.206   0.0% |
  Mix:                                     156.619   156.619   3.2% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          224.537   224.530   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              233.750     1.634   0.0% |
  Atomic:                                   36.261    19.843   0.4% |
   XC Correction:                           16.418    16.418   0.3% |
  Calculate atomic Hamiltonians:           120.567   120.567   2.5% ||
  Communicate:                               1.900     1.900   0.0% |
  Poisson:                                   0.843     0.843   0.0% |
  XC 3D grid:                               72.545    72.545   1.5% ||
 Orthonormalize:                            14.446     0.003   0.0% |
  calc_s_matrix:                             2.130     2.130   0.0% |
  inverse-cholesky:                          0.184     0.184   0.0% |
  projections:                               8.381     8.381   0.2% |
  rotate_psi_s:                              3.748     3.748   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.989    26.989   0.6% |
-------------------------------------------------------------------
Total:                                              4852.990 100.0%

Memory usage: 902.75 MiB
Date: Mon Mar 27 00:27:46 2023
