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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 18:19:55 2023
Arch:   x86_64
Pid:    58352
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: 172.64 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                   
                   PAu                         
              Pd             Au    Au          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

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

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 18:22:23  -140.001569
iter:   2 18:23:07  -136.743913  -1.30  -1.21
iter:   3 18:23:51  -137.893224  -1.57  -1.24
iter:   4 18:24:34  -126.775566  -1.40  -1.23
iter:   5 18:25:13  -119.118555  -0.68  -1.32
iter:   6 18:25:56  -115.143645  -1.45  -1.63
iter:   7 18:26:35  -111.538061  -2.03  -1.79
iter:   8 18:27:18  -109.706184  -2.16  -1.82
iter:   9 18:27:57  -110.858194  -2.30  -1.92
iter:  10 18:28:40  -108.693058  -2.14  -1.91
iter:  11 18:29:19  -108.520904  -2.85  -2.13
iter:  12 18:30:02  -108.411735c -2.95  -2.17
iter:  13 18:30:41  -108.365978c -3.54  -2.23
iter:  14 18:31:24  -108.685727  -2.93  -2.28
iter:  15 18:32:08  -108.272249  -3.39  -2.26
iter:  16 18:32:47  -108.189417  -3.42  -2.44
iter:  17 18:33:31  -108.165902c -3.48  -2.66
iter:  18 18:34:09  -108.163299c -3.92  -2.91
iter:  19 18:34:52  -108.170468c -4.14  -2.99
iter:  20 18:35:31  -108.156531c -4.60  -3.02
iter:  21 18:36:14  -108.163908c -4.83  -3.13
iter:  22 18:36:53  -108.155593c -4.87  -3.14
iter:  23 18:37:36  -108.156621c -5.51  -3.42
iter:  24 18:38:15  -108.155893c -5.59  -3.45
iter:  25 18:39:01  -108.156156c -5.65  -3.58
iter:  26 18:39:45  -108.155130c -5.73  -3.70
iter:  27 18:40:24  -108.157129c -6.25  -3.81
iter:  28 18:41:08  -108.155398c -6.19  -3.68
iter:  29 18:41:46  -108.155650c -6.40  -3.97
iter:  30 18:42:30  -108.155470c -6.47  -4.11c
iter:  31 18:43:08  -108.155424c -6.69  -4.31c
iter:  32 18:43:53  -108.155243c -7.18  -4.39c
iter:  33 18:44:30  -108.155781c -7.16  -4.36c
iter:  34 18:45:15  -108.155264c -7.20  -4.33c
iter:  35 18:45:52  -108.155297c -7.55c -4.53c

Converged after 35 iterations.

Dipole moment: (2.165816, 2.126831, -0.303020) |e|*Ang

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

Kinetic:       -172.036374
Potential:      +14.162005
External:        +0.000000
XC:             +53.486926
Entropy (-ST):   -2.084069
Local:           -2.725821
--------------------------
Free energy:   -109.197331
Extrapolated:  -108.155297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50867    1.46270
  0   283     -0.48765    1.37620
  0   284     -0.46164    1.25953
  0   285     -0.42101    1.06235

  1   282     -0.47010    1.29851
  1   283     -0.45346    1.22101
  1   284     -0.42897    1.10189
  1   285     -0.41967    1.05568


Fermi level: -0.40852

No gap

Forces in eV/Ang:
  0 Pd    0.25711    0.09665    0.61080
  1 Pd    0.02887   -0.10103    0.33237
  2 Pd    0.00913    0.06929    0.07736
  3 Pd    0.10259    0.03700    0.00750
  4 Pd   -0.20901   -0.00170   -0.28111
  5 Pd   -0.01821    0.01330   -0.22336
  6 Au   -0.14074   -0.05777   -0.32784
  7 Pd   -0.20963   -0.10322   -0.10165
  8 Pd    0.38521   -0.10454   -0.20992
  9 Pd    0.07552   -0.19100   -0.25434
 10 Pd    0.02168   -0.01190    0.08363
 11 Pd    0.18921   -0.03122   -0.26757
 12 Pd   -0.42330   -0.06576   -0.06627
 13 Pd   -0.15734    0.30223   -0.27125
 14 Au    0.11666    0.17946    0.02957
 15 Pd    0.32884   -0.29344   -0.11574
 16 Pd    0.22420    0.14799   -0.13664
 17 Pd    0.09735   -0.25555   -0.03439
 18 Pd    0.05699    0.26375    0.22293
 19 Pd   -0.10853   -0.19868    0.50739
 20 Pd    0.00149    0.11698    0.28041
 21 Pd   -0.04102   -0.06025    0.10540
 22 Pd   -0.04528    0.05449    0.00727
 23 Au   -0.02993    0.02786    0.07241
 24 Pd    0.03055    0.05595    0.12960
 25 Pd   -0.05422   -0.03784    0.09327
 26 Pd   -0.06287    0.03622    0.06952
 27 Pd   -0.17779    0.08193   -0.31227
 28 Pd    0.09685    0.11263   -0.29954
 29 Pd    0.11322   -0.19586   -0.27594
 30 Pd   -0.23332   -0.04178   -0.26999
 31 Au   -0.12631    0.18096   -0.29232
 32 Au   -0.11607   -0.11432   -0.25682
 33 Au    0.10994   -0.18971    0.07606
 34 Au    0.04839    0.24476    0.62940
 35 Au    0.12859    0.06709    0.94071
 36 Pd   -0.01002    0.08058    0.08712
 37 Pd   -0.25331   -0.11737   -0.39403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305358    0.009665   10.130094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077367    2.188108   10.102251    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588312    4.036983   10.895975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802826    1.835543   10.888989    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258746    3.663516   11.679353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482994    1.466805   11.685128    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957821    3.291540   12.493905    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156100    1.088784   12.516524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728504    2.920495   13.324922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902703    0.713637   13.320480    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384399    2.563390   14.173503    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606320    0.363246   14.138382    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.032149    2.191636   14.977737    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263913    0.030223   14.957239    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804233    1.849789   15.806546    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.620284    4.000710   15.792016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507235    1.480273   16.609150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289383    3.638131   16.619375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182762    1.125481   17.464332    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961043    3.277449   17.492778    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895300    0.744435   18.289306    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685881    2.924923   18.271805    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582871    0.371818   19.081217    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379238    2.567367   19.087731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872367    4.402018   10.081974    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658722    6.590850   10.078341    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375945    6.231888   10.895191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056701    5.870090   11.676237    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776413    5.506791   12.496735    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496137    5.109574   13.318320    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153732    4.758614   14.138140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651512    6.612730   14.955132    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.857705    4.384991   14.958683    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.393226    6.209295   15.811195    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079318    5.886373   16.685754    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779587    5.502238   17.536110    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483813    5.137218   18.269977    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151733    4.751054   19.041087    ( 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 18:46:57  -129.458377  -1.19
iter:   2 18:47:38  -209.450247  -0.58  -1.53
iter:   3 18:48:16  -118.409641  -1.31  -1.19
iter:   4 18:49:02  -110.169998  -1.88  -1.81
iter:   5 18:49:47  -109.055446  -2.42  -2.15
iter:   6 18:50:28  -108.823787  -3.02  -2.27
iter:   7 18:51:13  -108.711192  -2.95  -2.36
iter:   8 18:51:54  -108.535549  -3.71  -2.42
iter:   9 18:52:39  -108.503960c -3.38  -2.63
iter:  10 18:53:18  -108.485120c -3.92  -2.77
iter:  11 18:54:04  -108.478644c -4.31  -2.90
iter:  12 18:54:48  -108.473755c -4.57  -3.00
iter:  13 18:55:30  -108.509013c -4.56  -3.08
iter:  14 18:56:16  -108.472326c -4.45  -2.90
iter:  15 18:56:57  -108.470864c -4.99  -3.17
iter:  16 18:57:43  -108.470425c -5.08  -3.37
iter:  17 18:58:25  -108.470847c -5.19  -3.57
iter:  18 18:59:10  -108.471237c -5.52  -3.68
iter:  19 18:59:57  -108.469807c -5.76  -3.73
iter:  20 19:00:36  -108.470825c -5.98  -3.63
iter:  21 19:01:21  -108.470353c -6.21  -3.87
iter:  22 19:02:01  -108.470300c -6.49  -3.97
iter:  23 19:02:47  -108.470169c -6.49  -4.04c
iter:  24 19:03:27  -108.470188c -6.54  -4.07c
iter:  25 19:04:13  -108.470629c -6.52  -4.21c
iter:  26 19:04:59  -108.470179c -7.07  -4.31c
iter:  27 19:05:38  -108.470403c -7.13  -4.34c
iter:  28 19:06:22  -108.470371c -6.99  -4.61c
iter:  29 19:07:02  -108.470338c -7.53c -4.72c

Converged after 29 iterations.

Dipole moment: (2.408595, 0.454035, -0.116819) |e|*Ang

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

Kinetic:       -180.485324
Potential:      +21.397243
External:        +0.000000
XC:             +54.388696
Entropy (-ST):   -2.078348
Local:           -2.731780
--------------------------
Free energy:   -109.509512
Extrapolated:  -108.470338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51582    1.44770
  0   283     -0.49612    1.36559
  0   284     -0.47114    1.25281
  0   285     -0.43167    1.06099

  1   282     -0.47592    1.27502
  1   283     -0.46352    1.21681
  1   284     -0.43802    1.09252
  1   285     -0.42593    1.03235


Fermi level: -0.41946

No gap

Forces in eV/Ang:
  0 Pd    0.15872    0.05507    0.27372
  1 Pd    0.02357   -0.08050    0.10688
  2 Pd   -0.00225    0.02369   -0.09014
  3 Pd    0.09118    0.01395   -0.04128
  4 Pd   -0.11858   -0.04779   -0.24126
  5 Pd   -0.02253    0.04054   -0.21148
  6 Au   -0.03391   -0.00374    0.03123
  7 Pd   -0.09888    0.04615    0.07991
  8 Pd    0.05418   -0.04981   -0.08538
  9 Pd    0.06201    0.05994   -0.04994
 10 Pd    0.02173    0.01594   -0.13392
 11 Pd   -0.00050   -0.01459   -0.04789
 12 Pd   -0.01630    0.04089   -0.10798
 13 Pd   -0.10391   -0.10196   -0.00420
 14 Au   -0.03485   -0.04197   -0.03194
 15 Pd   -0.02879    0.11623   -0.02406
 16 Pd    0.04927   -0.07800   -0.01921
 17 Pd    0.12421   -0.00699   -0.05586
 18 Pd    0.12336   -0.04449    0.17307
 19 Pd    0.05398   -0.00711    0.19715
 20 Pd    0.00403   -0.00944    0.06203
 21 Pd    0.00736   -0.02627    0.06645
 22 Pd   -0.07924    0.11708    0.02919
 23 Au   -0.09221   -0.00002    0.08708
 24 Pd    0.03395   -0.00241    0.00594
 25 Pd    0.06443   -0.02293   -0.03388
 26 Pd   -0.03603    0.02724   -0.07395
 27 Pd   -0.15083   -0.09189   -0.15256
 28 Pd   -0.05460   -0.02236   -0.04164
 29 Pd    0.02109   -0.01530   -0.02663
 30 Pd    0.02260    0.04688   -0.07078
 31 Au   -0.05142   -0.08812    0.11472
 32 Au   -0.08382    0.13032    0.08596
 33 Au   -0.02162    0.01789   -0.07376
 34 Au    0.32959    0.07118    0.09950
 35 Au    0.03008    0.01594    0.26331
 36 Pd   -0.01741    0.02062    0.03704
 37 Pd   -0.22409   -0.10808   -0.13585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331258    0.018821   10.178569    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081001    2.175640   10.123315    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588236    4.041552   10.886349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816678    1.838147   10.883945    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239010    3.657441   11.642482    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479733    1.472228   11.653331    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950335    3.289753   12.490388    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138839    1.092263   12.524303    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.744115    2.911824   13.309361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912254    0.716862   13.308383    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387637    2.565133   14.158491    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610563    0.360693   14.126243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.020456    2.195303   14.962589    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247207    0.024222   14.950534    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802485    1.848572   15.803185    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.624132    4.008713   15.786343    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518561    1.473789   16.603614    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307287    3.631433   16.611536    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199641    1.125863   17.491267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965391    3.272029   17.529229    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895843    0.745905   18.303523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685876    2.920234   18.282597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571831    0.387847   19.085069    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366910    2.567998   19.100378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877351    4.402986   10.085673    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665626    6.587093   10.076184    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369963    6.236153   10.887432    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033603    5.860348   11.649860    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771721    5.506530   12.484659    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501377    5.103184   13.308677    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151276    4.763585   14.123055    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.642143    6.605719   14.962969    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844475    4.398849   14.963695    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.392997    6.207236   15.803609    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.122050    5.900935   16.712647    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.786312    5.505778   17.590778    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481385    5.141657   18.276638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117663    4.734732   19.014960    ( 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 19:08:05  -115.008425  -1.71
iter:   2 19:08:49  -149.959981  -1.15  -1.79
iter:   3 19:09:26  -112.589381  -1.78  -1.42
iter:   4 19:10:10  -109.036022  -2.30  -2.02
iter:   5 19:10:48  -108.696354  -2.96  -2.43
iter:   6 19:11:33  -108.706585  -3.45  -2.60
iter:   7 19:12:11  -108.608474c -3.73  -2.61
iter:   8 19:12:53  -108.594164c -4.28  -2.82
iter:   9 19:13:28  -108.584758c -4.09  -2.91
iter:  10 19:14:10  -108.580744c -4.52  -3.07
iter:  11 19:14:45  -108.579061c -5.03  -3.18
iter:  12 19:15:26  -108.576975c -4.67  -3.26
iter:  13 19:16:02  -108.579303c -5.15  -3.25
iter:  14 19:16:43  -108.575016c -5.23  -3.42
iter:  15 19:17:18  -108.574883c -5.57  -3.50
iter:  16 19:17:59  -108.574965c -5.84  -3.68
iter:  17 19:18:35  -108.575192c -5.78  -3.84
iter:  18 19:19:15  -108.575361c -5.99  -3.91
iter:  19 19:19:51  -108.574141c -5.91  -3.95
iter:  20 19:20:32  -108.574828c -6.34  -3.84
iter:  21 19:21:07  -108.574584c -6.83  -4.24c
iter:  22 19:21:48  -108.574593c -6.90  -4.39c
iter:  23 19:22:22  -108.574675c -7.26  -4.50c
iter:  24 19:22:57  -108.574703c -7.30  -4.61c
iter:  25 19:23:26  -108.574803c -7.53c -4.73c

Converged after 25 iterations.

Dipole moment: (2.386569, 0.558100, -0.133337) |e|*Ang

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

Kinetic:       -184.463288
Potential:      +24.652538
External:        +0.000000
XC:             +54.988640
Entropy (-ST):   -2.062468
Local:           -2.721459
--------------------------
Free energy:   -109.606036
Extrapolated:  -108.574803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52295    1.42840
  0   283     -0.50498    1.35233
  0   284     -0.48397    1.25715
  0   285     -0.44611    1.07361

  1   282     -0.48936    1.28211
  1   283     -0.47082    1.19477
  1   284     -0.44651    1.07560
  1   285     -0.43363    1.01136


Fermi level: -0.43136

No gap

Forces in eV/Ang:
  0 Pd    0.07950    0.00484    0.01921
  1 Pd    0.05334   -0.04010    0.00827
  2 Pd   -0.02045    0.02380   -0.11857
  3 Pd    0.01963    0.02072   -0.06522
  4 Pd   -0.02739   -0.02847   -0.15567
  5 Pd   -0.02480    0.00284   -0.13542
  6 Au    0.01945    0.03890    0.08120
  7 Pd    0.00013    0.02656    0.16026
  8 Pd   -0.06328    0.03668    0.01753
  9 Pd   -0.02842    0.02851    0.04354
 10 Pd   -0.02486    0.02315   -0.08061
 11 Pd   -0.02961    0.02267   -0.03892
 12 Pd    0.08366   -0.04458    0.01281
 13 Pd   -0.00157   -0.06212    0.01860
 14 Au   -0.05271    0.02403   -0.02178
 15 Pd   -0.07456    0.02368    0.02822
 16 Pd    0.00913   -0.01658    0.01099
 17 Pd    0.03860    0.03627   -0.06948
 18 Pd    0.08906    0.01391    0.08916
 19 Pd    0.08533    0.01689    0.05890
 20 Pd    0.02266   -0.02958    0.01482
 21 Pd    0.01382    0.00346   -0.01166
 22 Pd   -0.02987    0.00133   -0.03305
 23 Au   -0.07868   -0.03410    0.00928
 24 Pd    0.01934   -0.04722   -0.02190
 25 Pd    0.09501    0.00297   -0.01551
 26 Pd   -0.02278    0.01407   -0.10108
 27 Pd   -0.10736   -0.11451   -0.04083
 28 Pd   -0.04720   -0.00253    0.05743
 29 Pd   -0.03663    0.04794   -0.01655
 30 Pd    0.01139    0.02963   -0.02926
 31 Au   -0.03953   -0.00589    0.05153
 32 Au    0.01730   -0.02795    0.09505
 33 Au    0.10750    0.02288    0.02071
 34 Au    0.03849    0.03964    0.05484
 35 Au    0.04534   -0.02202    0.14705
 36 Pd   -0.00588   -0.00438   -0.02067
 37 Pd   -0.13023   -0.02786   -0.03699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355428    0.023954   10.205961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090617    2.164001   10.136000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585258    4.047562   10.866103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825766    1.842612   10.872481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225403    3.650998   11.602725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474646    1.474744   11.619097    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948908    3.294249   12.497392    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130222    1.096252   12.549840    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.744781    2.912980   13.303947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912302    0.720010   13.307569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385329    2.569075   14.142078    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609890    0.362804   14.112922    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.023782    2.189162   14.958323    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239154    0.016378   14.947710    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795362    1.853863   15.799080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.618252    4.011625   15.787170    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526622    1.470753   16.601665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320595    3.631440   16.597943    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219652    1.131210   17.516844    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978417    3.270267   17.557045    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899443    0.743391   18.314132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687455    2.918366   18.285949    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562893    0.394404   19.081585    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350393    2.563453   19.107132    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882381    4.396931   10.085253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681655    6.585749   10.074203    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363679    6.240206   10.870373    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007206    5.840721   11.630649    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764138    5.507394   12.485393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499107    5.105755   13.299492    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149336    4.769293   14.110101    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631394    6.604486   14.970001    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.840972    4.398250   14.976651    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.410299    6.207674   15.804907    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.143607    5.914956   16.737898    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797016    5.504543   17.643412    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479522    5.143539   18.276953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.083039    4.723356   18.995443    ( 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 19:24:17  -110.343389  -1.92
iter:   2 19:24:46  -117.360245  -1.82  -2.08
iter:   3 19:25:21  -109.852095  -2.26  -1.79
iter:   4 19:25:51  -108.687357  -2.97  -2.21
iter:   5 19:26:25  -108.665914  -3.43  -2.78
iter:   6 19:26:56  -108.638822c -3.98  -2.80
iter:   7 19:27:25  -108.630824c -4.40  -3.02
iter:   8 19:28:00  -108.628231c -4.33  -3.13
iter:   9 19:28:29  -108.627028c -4.73  -3.27
iter:  10 19:29:04  -108.630448c -5.04  -3.30
iter:  11 19:29:34  -108.624901c -5.14  -3.33
iter:  12 19:30:06  -108.624696c -5.39  -3.60
iter:  13 19:30:38  -108.624746c -5.61  -3.70
iter:  14 19:31:07  -108.624781c -5.83  -3.86
iter:  15 19:31:42  -108.625168c -5.91  -3.97
iter:  16 19:32:11  -108.624103c -6.21  -3.99
iter:  17 19:32:46  -108.624723c -6.33  -3.86
iter:  18 19:33:16  -108.624705c -6.82  -4.22c
iter:  19 19:33:45  -108.624572c -6.85  -4.28c
iter:  20 19:34:20  -108.624549c -6.94  -4.37c
iter:  21 19:34:50  -108.624600c -7.21  -4.56c
iter:  22 19:35:25  -108.624567c -7.37  -4.69c
iter:  23 19:35:58  -108.624704c -7.62c -4.75c

Converged after 23 iterations.

Dipole moment: (2.342817, 0.799314, -0.160870) |e|*Ang

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

Kinetic:       -187.648274
Potential:      +27.231410
External:        +0.000000
XC:             +55.534099
Entropy (-ST):   -2.044574
Local:           -2.719654
--------------------------
Free energy:   -109.646992
Extrapolated:  -108.624704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53060    1.41365
  0   283     -0.51520    1.34786
  0   284     -0.49496    1.25598
  0   285     -0.45901    1.08190

  1   282     -0.50361    1.29595
  1   283     -0.47795    1.17497
  1   284     -0.45507    1.06229
  1   285     -0.44094    0.99170


Fermi level: -0.44260

No gap

Forces in eV/Ang:
  0 Pd    0.03930   -0.02887   -0.05610
  1 Pd    0.05769   -0.00773    0.00313
  2 Pd   -0.02628    0.00732   -0.06161
  3 Pd   -0.03015    0.02045   -0.02480
  4 Pd    0.01708   -0.02820   -0.05712
  5 Pd   -0.00372   -0.01593   -0.03851
  6 Au    0.01714    0.01135    0.03144
  7 Pd    0.02614   -0.00948    0.03648
  8 Pd   -0.06339    0.05499   -0.00486
  9 Pd   -0.03180    0.00966    0.02774
 10 Pd   -0.03483    0.03146   -0.01787
 11 Pd   -0.03475    0.04581   -0.02723
 12 Pd    0.03643   -0.01260    0.08792
 13 Pd    0.00146   -0.03234    0.06496
 14 Au    0.00879   -0.06738    0.03177
 15 Pd   -0.01219    0.03185    0.02195
 16 Pd    0.00627    0.03590   -0.02093
 17 Pd   -0.00616   -0.00730   -0.06044
 18 Pd    0.01531    0.03056    0.02870
 19 Pd    0.03342    0.06094   -0.01152
 20 Pd    0.03430   -0.03241   -0.03498
 21 Pd    0.00975   -0.00789   -0.03172
 22 Pd   -0.00798   -0.04152   -0.00236
 23 Au   -0.03174   -0.03974   -0.04093
 24 Pd    0.00141   -0.02648   -0.01150
 25 Pd    0.03893    0.01524    0.02122
 26 Pd   -0.00974    0.01274   -0.07455
 27 Pd   -0.01643   -0.04008   -0.00786
 28 Pd   -0.03064    0.00033    0.04107
 29 Pd   -0.03508    0.05346   -0.00432
 30 Pd    0.00709   -0.01916   -0.00031
 31 Au    0.04081   -0.02368    0.08030
 32 Au   -0.00284    0.00659    0.10827
 33 Au    0.00788    0.02900   -0.03143
 34 Au    0.02579   -0.00914    0.00654
 35 Au   -0.03158    0.01632    0.02034
 36 Pd    0.00611   -0.02743   -0.04262
 37 Pd   -0.01972    0.00202    0.03647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368301    0.022312   10.209980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100435    2.159306   10.141648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581270    4.050348   10.853391    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825158    1.846499   10.866477    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222617    3.645578   11.583342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472774    1.473660   11.603827    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949839    3.296391   12.501658    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129855    1.095812   12.560322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.739104    2.919355   13.300444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909115    0.721521   13.309321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380653    2.574036   14.135472    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606199    0.368850   14.104841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.027032    2.186212   14.967405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.235971    0.011120   14.954052    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795173    1.846953   15.802103    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616716    4.015884   15.789411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530669    1.474729   16.597761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324226    3.629245   16.586605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227308    1.137182   17.528630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985491    3.276651   17.565738    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904656    0.739177   18.313852    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688914    2.916448   18.283682    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559038    0.391765   19.080781    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.341794    2.557507   19.104456    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884096    4.392455   10.084353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690440    6.587030   10.076637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360455    6.243121   10.856811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997196    5.830901   11.622676    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758565    5.507980   12.489041    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494836    5.112094   13.295383    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148888    4.768296   14.105339    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.633202    6.601337   14.981346    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.838607    4.399469   14.992814    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.415489    6.210718   15.800950    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.154567    5.918633   16.748115    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796213    5.506796   17.664257    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479700    5.141006   18.272297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.069836    4.719663   18.992805    ( 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 19:37:01  -109.108456  -2.53
iter:   2 19:37:46  -112.087799  -2.38  -2.36
iter:   3 19:38:24  -108.930850  -2.71  -2.01
iter:   4 19:39:09  -108.688284  -3.47  -2.51
iter:   5 19:39:47  -108.646649  -4.09  -2.91
iter:   6 19:40:31  -108.648721c -4.77  -3.19
iter:   7 19:41:09  -108.642421c -4.82  -3.25
iter:   8 19:41:54  -108.641251c -4.96  -3.47
iter:   9 19:42:33  -108.642011c -5.59  -3.62
iter:  10 19:43:16  -108.640504c -5.68  -3.70
iter:  11 19:43:55  -108.641330c -5.58  -3.67
iter:  12 19:44:38  -108.640703c -6.12  -3.95
iter:  13 19:45:22  -108.641420c -6.30  -3.94
iter:  14 19:46:01  -108.640894c -6.46  -4.00c
iter:  15 19:46:44  -108.640863c -6.47  -4.28c
iter:  16 19:47:23  -108.640641c -6.89  -4.45c
iter:  17 19:48:08  -108.640802c -7.33  -4.53c
iter:  18 19:48:46  -108.640697c -7.44c -4.57c

Converged after 18 iterations.

Dipole moment: (2.235636, 1.143216, -0.198672) |e|*Ang

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

Kinetic:       -188.907036
Potential:      +28.240399
External:        +0.000000
XC:             +55.757154
Entropy (-ST):   -2.037363
Local:           -2.712532
--------------------------
Free energy:   -109.659378
Extrapolated:  -108.640697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53416    1.40870
  0   283     -0.52004    1.34828
  0   284     -0.49853    1.25049
  0   285     -0.46439    1.08503

  1   282     -0.51012    1.30396
  1   283     -0.48118    1.16757
  1   284     -0.45899    1.05816
  1   285     -0.44370    0.98175


Fermi level: -0.44735

No gap

Forces in eV/Ang:
  0 Pd    0.02096   -0.02880   -0.04921
  1 Pd    0.03248   -0.00313   -0.01221
  2 Pd   -0.00444   -0.00266   -0.01023
  3 Pd   -0.01627    0.00775   -0.00057
  4 Pd    0.00943   -0.01337   -0.00363
  5 Pd    0.00797   -0.01312    0.00310
  6 Au    0.00002    0.00077    0.04760
  7 Pd    0.00224   -0.01090   -0.00071
  8 Pd   -0.04049    0.04149    0.00367
  9 Pd   -0.02049    0.00759    0.02424
 10 Pd   -0.01418    0.01036   -0.02355
 11 Pd   -0.00375    0.02288   -0.03064
 12 Pd    0.01208   -0.01531    0.05509
 13 Pd    0.00263    0.00304    0.04226
 14 Au    0.02616   -0.00228    0.00371
 15 Pd   -0.01139    0.00544    0.00524
 16 Pd   -0.00004    0.00803   -0.01980
 17 Pd   -0.00835    0.02470   -0.00386
 18 Pd   -0.00150    0.02735    0.01269
 19 Pd   -0.00210    0.02748   -0.00759
 20 Pd    0.01322   -0.00699   -0.01683
 21 Pd   -0.00125   -0.00717   -0.02449
 22 Pd    0.00592   -0.05052   -0.00290
 23 Au    0.00364   -0.02151   -0.03703
 24 Pd   -0.00623    0.00278   -0.00910
 25 Pd   -0.00481    0.00431    0.01825
 26 Pd    0.00744    0.00179   -0.02950
 27 Pd    0.01645    0.01303    0.00252
 28 Pd   -0.01951    0.00362    0.04043
 29 Pd   -0.00623    0.02551   -0.03020
 30 Pd   -0.00781   -0.01302   -0.00197
 31 Au    0.00260   -0.02336    0.04347
 32 Au    0.01155   -0.02159    0.05411
 33 Au    0.04258   -0.00853   -0.02600
 34 Au   -0.05212    0.01149    0.00562
 35 Au   -0.01163    0.02730    0.00270
 36 Pd    0.00444   -0.02928   -0.04077
 37 Pd    0.01880   -0.00704    0.02907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376493    0.017994   10.205851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108467    2.156811   10.142345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579318    4.051059   10.847143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823204    1.848975   10.864103    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222327    3.641630   11.574934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473135    1.471660   11.597906    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949967    3.297256   12.510144    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129474    1.094396   12.564387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731727    2.927131   13.299427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905429    0.723415   13.313147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377200    2.577220   14.129101    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604485    0.374006   14.097445    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.029818    2.183127   14.977611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.234762    0.009306   14.962039    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798565    1.844418   15.803346    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614322    4.018556   15.790788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532288    1.476713   16.593587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324957    3.632111   16.581999    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230426    1.142887   17.535389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987907    3.282531   17.568749    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908273    0.736761   18.311819    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689255    2.914674   18.279797    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558169    0.384304   19.080156    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338901    2.552463   19.098804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883983    4.391318   10.082770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693103    6.587925   10.079827    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360240    6.244483   10.847664    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995252    5.828902   11.619524    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753624    5.508601   12.495858    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492644    5.117740   13.289464    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147692    4.766439   14.103013    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.633688    6.596592   14.991775    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.839120    4.397272   15.006280    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.423523    6.210530   15.795700    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.152308    5.922022   16.753028    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794649    5.511458   17.673320    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480280    5.136127   18.265140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.066757    4.716809   18.995195    ( 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 19:49:50  -108.787115  -2.90
iter:   2 19:50:34  -110.802656  -2.74  -2.59
iter:   3 19:51:13  -108.715544  -3.13  -2.09
iter:   4 19:52:10  -108.655587  -3.93  -2.83
iter:   5 19:52:54  -108.650345c -4.52  -3.27
iter:   6 19:53:33  -108.649913c -5.12  -3.29
iter:   7 19:54:18  -108.647833c -5.06  -3.51
iter:   8 19:54:56  -108.647736c -5.51  -3.64
iter:   9 19:55:41  -108.647818c -5.69  -3.82
iter:  10 19:56:20  -108.648257c -5.96  -3.99
iter:  11 19:57:05  -108.647590c -6.45  -3.98
iter:  12 19:57:43  -108.647780c -6.58  -4.15c
iter:  13 19:58:28  -108.647728c -6.75  -4.29c
iter:  14 19:59:10  -108.647484c -6.70  -4.40c
iter:  15 19:59:51  -108.647622c -7.38  -4.54c
iter:  16 20:00:35  -108.647582c -7.63c -4.66c

Converged after 16 iterations.

Dipole moment: (2.342556, 1.472777, -0.234553) |e|*Ang

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

Kinetic:       -189.512206
Potential:      +28.739406
External:        +0.000000
XC:             +55.850621
Entropy (-ST):   -2.034955
Local:           -2.707926
--------------------------
Free energy:   -109.665059
Extrapolated:  -108.647582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53480    1.40614
  0   283     -0.52137    1.34861
  0   284     -0.49951    1.24920
  0   285     -0.46629    1.08819

  1   282     -0.51151    1.30457
  1   283     -0.48207    1.16580
  1   284     -0.46029    1.05838
  1   285     -0.44398    0.97693


Fermi level: -0.44860

No gap

Forces in eV/Ang:
  0 Pd    0.00513   -0.01094   -0.02093
  1 Pd    0.00835    0.00710    0.00602
  2 Pd    0.00517   -0.00610    0.01412
  3 Pd    0.00371    0.00063    0.02045
  4 Pd    0.00976    0.00241    0.00976
  5 Pd    0.00283   -0.00084    0.00818
  6 Au   -0.02173   -0.00397    0.00468
  7 Pd   -0.00963   -0.00614   -0.01776
  8 Pd    0.00299    0.01305   -0.00232
  9 Pd   -0.00634   -0.00541    0.01300
 10 Pd    0.00217    0.00196   -0.00639
 11 Pd    0.01458    0.00478   -0.02654
 12 Pd   -0.01760   -0.01437    0.01715
 13 Pd    0.00048    0.01194    0.00680
 14 Au    0.01300   -0.00551   -0.01016
 15 Pd    0.01683   -0.00798   -0.02123
 16 Pd    0.00343    0.01186   -0.01974
 17 Pd   -0.00854    0.00475    0.01217
 18 Pd   -0.01096    0.00712    0.00804
 19 Pd   -0.00852    0.00257    0.00287
 20 Pd    0.00670    0.00596   -0.00535
 21 Pd   -0.00180   -0.00218   -0.00489
 22 Pd    0.00023   -0.01486    0.00445
 23 Au    0.01066   -0.01163   -0.01861
 24 Pd   -0.00614    0.00513    0.01890
 25 Pd   -0.01464   -0.00611    0.02379
 26 Pd    0.00888   -0.00329   -0.00576
 27 Pd    0.02281    0.02265    0.00844
 28 Pd   -0.00908    0.00641    0.01753
 29 Pd    0.00676    0.00393   -0.02550
 30 Pd    0.00253   -0.00562   -0.01483
 31 Au    0.00273    0.00070    0.00379
 32 Au   -0.01698   -0.00404    0.01883
 33 Au    0.00417   -0.00599   -0.03274
 34 Au   -0.01400    0.01039    0.00385
 35 Au   -0.01339    0.02003    0.00641
 36 Pd   -0.00072   -0.01948   -0.02402
 37 Pd    0.02127   -0.01868    0.02343

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.276    22.276   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.285    84.285   1.4% ||
Hamiltonian:                                19.033     0.064   0.0% |
 Atomic:                                     8.171     7.070   0.1% |
  XC Correction:                             1.101     1.101   0.0% |
 Calculate atomic Hamiltonians:              6.125     6.125   0.1% |
 Communicate:                                0.465     0.465   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.157     4.157   0.1% |
LCAO initialization:                        59.223     0.339   0.0% |
 LCAO eigensolver:                           4.148     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.299     0.299   0.0% |
  Potential matrix:                          3.739     3.739   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              53.684    53.684   0.9% |
 Set positions (LCAO WFS):                   1.053     0.213   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.583     0.583   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.581     0.581   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                                5834.876   374.867   6.2% |-|
 Davidson:                                4661.967   881.504  14.6% |-----|
  Apply H:                                 502.628   491.387   8.1% |--|
   HMM T:                                   11.241    11.241   0.2% |
  Subspace diag:                           853.223     0.044   0.0% |
   calc_h_matrix:                          649.598   136.286   2.3% ||
    Apply H:                               513.312   501.143   8.3% |--|
     HMM T:                                 12.169    12.169   0.2% |
   diagonalize:                             18.580    18.580   0.3% |
   rotate_psi:                             185.001   185.001   3.1% ||
  calc. matrices:                         1810.730   800.578  13.2% |----|
   Apply H:                               1010.152   987.854  16.3% |------|
    HMM T:                                  22.298    22.298   0.4% |
  diagonalize:                             288.011   288.011   4.8% |-|
  rotate_psi:                              325.870   325.870   5.4% |-|
 Density:                                  471.649     0.008   0.0% |
  Atomic density matrices:                   1.260     1.260   0.0% |
  Mix:                                     183.285   183.285   3.0% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          286.996   286.988   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              306.956     1.671   0.0% |
  Atomic:                                   60.735    42.511   0.7% |
   XC Correction:                           18.224    18.224   0.3% |
  Calculate atomic Hamiltonians:           140.416   140.416   2.3% ||
  Communicate:                               4.315     4.315   0.1% |
  Poisson:                                   1.111     1.111   0.0% |
  XC 3D grid:                               98.708    98.708   1.6% ||
 Orthonormalize:                            19.437     0.003   0.0% |
  calc_s_matrix:                             3.236     3.236   0.1% |
  inverse-cholesky:                          0.290     0.290   0.0% |
  projections:                              11.403    11.403   0.2% |
  rotate_psi_s:                              4.505     4.505   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.364    33.364   0.6% |
-------------------------------------------------------------------
Total:                                              6053.697 100.0%

Memory usage: 914.84 MiB
Date: Fri Mar 24 20:00:49 2023
