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

User:   lacmarco@node501.cluster
Date:   Sun Mar 26 22:55:00 2023
Arch:   x86_64
Pid:    44221
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: -7870601.771367

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.03 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    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 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 22:57:01  -141.642837
iter:   2 22:57:49  -133.182459  -1.30  -1.20
iter:   3 22:58:38  -138.662189  -1.50  -1.26
iter:   4 22:59:26  -136.078713  -1.20  -1.24
iter:   5 23:00:14  -125.809534  -0.61  -1.29
iter:   6 23:01:03  -117.497960  -1.52  -1.65
iter:   7 23:01:51  -111.417018  -1.72  -1.78
iter:   8 23:02:38  -110.557718  -2.39  -1.83
iter:   9 23:03:26  -111.457199  -2.08  -1.91
iter:  10 23:04:15  -109.644824  -2.59  -1.96
iter:  11 23:05:04  -109.410564  -2.78  -2.09
iter:  12 23:05:53  -109.334282  -2.91  -2.16
iter:  13 23:06:40  -109.349342c -3.15  -2.23
iter:  14 23:07:30  -109.328359c -2.97  -2.28
iter:  15 23:08:18  -109.416731c -3.10  -2.31
iter:  16 23:09:06  -109.163572c -3.61  -2.33
iter:  17 23:09:54  -109.125378  -3.90  -2.51
iter:  18 23:10:43  -109.115705c -3.97  -2.65
iter:  19 23:11:32  -109.113592c -3.84  -2.77
iter:  20 23:12:23  -109.110859c -4.17  -2.90
iter:  21 23:13:13  -109.108503c -4.43  -3.07
iter:  22 23:14:05  -109.127393c -4.80  -3.24
iter:  23 23:14:55  -109.106470c -4.83  -2.99
iter:  24 23:15:44  -109.105228c -5.22  -3.43
iter:  25 23:16:32  -109.105165c -5.33  -3.49
iter:  26 23:17:22  -109.104898c -5.86  -3.58
iter:  27 23:18:11  -109.104824c -5.94  -3.64
iter:  28 23:19:00  -109.104875c -5.83  -3.72
iter:  29 23:19:49  -109.105075c -6.22  -3.84
iter:  30 23:20:39  -109.105342c -6.21  -3.95
iter:  31 23:21:29  -109.105106c -6.32  -3.70
iter:  32 23:22:19  -109.105040c -7.01  -4.30c
iter:  33 23:23:09  -109.105125c -6.97  -4.38c
iter:  34 23:23:59  -109.105085c -7.35  -4.51c
iter:  35 23:24:49  -109.105076c -7.55c -4.60c

Converged after 35 iterations.

Dipole moment: (1.421920, 0.223769, -0.048971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -183.785153
Potential:      +20.203652
External:        +0.000000
XC:             +58.488352
Entropy (-ST):   -2.193523
Local:           -2.915166
--------------------------
Free energy:   -110.201838
Extrapolated:  -109.105076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50370    1.45433
  0   285     -0.49396    1.41485
  0   286     -0.44925    1.21450
  0   287     -0.42335    1.08816

  1   284     -0.48893    1.39380
  1   285     -0.46247    1.27658
  1   286     -0.44891    1.21287
  1   287     -0.42280    1.08543


Fermi level: -0.40567

No gap

Forces in eV/Ang:
  0 Pd    0.28611    0.05832    0.59918
  1 Pd    0.19446   -0.10142    0.34528
  2 Pd   -0.24788   -0.03484    0.05037
  3 Pd   -0.06082    0.20409    0.08526
  4 Au   -0.04596   -0.26875   -0.75350
  5 Pd   -0.05361   -0.02907   -0.20996
  6 Pd    0.14608   -0.15095   -0.25558
  7 Pd   -0.03688   -0.15414   -0.01847
  8 Pd    0.10130   -0.06525   -0.08674
  9 Pd   -0.11265    0.07426    0.18886
 10 Pd   -0.13499   -0.10559    0.09044
 11 Pd   -0.02960    0.17981    0.03863
 12 Pd    0.02414   -0.24276   -0.18933
 13 Pd    0.09337    0.11686   -0.30344
 14 Pd   -0.11209   -0.09886   -0.06428
 15 Pd    0.04806    0.13419   -0.06098
 16 Au   -0.06169    0.14697   -0.17934
 17 Pd    0.06718    0.19695    0.17471
 18 Au    0.31258    0.00274    0.66131
 19 Pd    0.11626    0.04763    0.35953
 20 Pd   -0.06622   -0.03060   -0.08736
 21 Pd   -0.13970    0.14387   -0.03697
 22 Au   -0.04227   -0.05241    0.45450
 23 Pd   -0.05469    0.24273   -0.18277
 24 Pd    0.00344    0.00755    0.29256
 25 Pd   -0.15975    0.04487    0.07750
 26 Au    0.00787    0.11620   -0.52793
 27 Pd    0.14228    0.09674   -0.39521
 28 Pd    0.02220    0.04517   -0.12613
 29 Pd   -0.27852    0.01268    0.22164
 30 Au   -0.11816    0.12220    0.15645
 31 Pd    0.18795    0.05136   -0.14580
 32 Au    0.22062   -0.03941    0.03892
 33 Pd   -0.26701   -0.16089   -0.10794
 34 Pd    0.12709   -0.17322    0.44300
 35 Pd    0.17925   -0.12417    0.13854
 36 Pd   -0.05366   -0.08489   -0.11673
 37 Pd   -0.20493   -0.12626   -0.56057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308260    0.005832   10.128932    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093927    2.188070   10.103542    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562612    4.026571   10.893277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786486    1.852252   10.896766    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275052    3.636812   11.632114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479455    1.462568   11.686468    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986505    3.282223   12.501131    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173377    1.083692   12.524842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700113    2.924424   13.337241    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883886    0.740163   13.364801    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368733    2.554022   14.174184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584440    0.384349   14.169003    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076894    2.173936   14.965431    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288985    0.011686   14.954021    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781359    1.821958   15.797162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592206    4.043473   15.797492    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478647    1.480172   16.604882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286367    3.683382   16.640286    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208322    1.099380   17.508171    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983523    3.302081   17.477993    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888529    0.729677   18.252529    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676013    2.945336   18.257569    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583173    0.361128   19.125940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376763    2.588853   19.062213    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869657    4.397178   10.098270    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648171    6.599122   10.076764    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383019    6.239887   10.835446    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.088708    5.871572   11.667943    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768949    5.500046   12.514077    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.456963    5.130429   13.368078    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165248    4.775012   14.180784    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682940    6.599771   14.969784    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891374    4.392482   14.988257    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.355531    6.212177   15.792796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087190    5.844576   16.667115    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784654    5.483113   17.455894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479450    5.120672   18.249592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156571    4.750166   19.024434    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:26:03  -116.267718  -1.45
iter:   2 23:26:53  -155.983412  -1.09  -1.79
iter:   3 23:27:46  -114.732317  -1.65  -1.38
iter:   4 23:28:36  -110.513971  -2.14  -1.93
iter:   5 23:29:25  -109.702588  -2.65  -2.24
iter:   6 23:30:18  -109.593192  -3.40  -2.42
iter:   7 23:31:10  -109.461410c -3.09  -2.49
iter:   8 23:32:02  -109.421469c -4.02  -2.64
iter:   9 23:32:53  -109.398468c -3.77  -2.76
iter:  10 23:33:46  -109.390239c -3.83  -2.87
iter:  11 23:34:37  -109.387448c -4.57  -3.04
iter:  12 23:35:29  -109.387928c -4.65  -3.12
iter:  13 23:36:20  -109.409188c -4.64  -3.15
iter:  14 23:37:13  -109.384657c -4.45  -2.95
iter:  15 23:38:04  -109.384598c -5.09  -3.42
iter:  16 23:38:56  -109.384002c -5.51  -3.44
iter:  17 23:39:48  -109.383701c -5.19  -3.63
iter:  18 23:40:38  -109.383661c -5.65  -3.78
iter:  19 23:41:28  -109.383686c -6.06  -3.86
iter:  20 23:42:17  -109.383355c -5.98  -3.91
iter:  21 23:43:10  -109.383477c -6.49  -4.08c
iter:  22 23:44:01  -109.383360c -6.78  -4.16c
iter:  23 23:44:54  -109.383363c -6.86  -4.32c
iter:  24 23:45:45  -109.383406c -6.94  -4.49c
iter:  25 23:46:40  -109.383407c -7.19  -4.67c
iter:  26 23:47:32  -109.383424c -7.57c -4.82c

Converged after 26 iterations.

Dipole moment: (0.940695, -0.616409, 0.046175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.961093
Potential:      +22.703310
External:        +0.000000
XC:             +58.881085
Entropy (-ST):   -2.189803
Local:           -2.911826
--------------------------
Free energy:   -110.478325
Extrapolated:  -109.383424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51433    1.45461
  0   285     -0.49894    1.39150
  0   286     -0.45712    1.20164
  0   287     -0.43801    1.10848

  1   284     -0.49385    1.36973
  1   285     -0.47342    1.27840
  1   286     -0.45951    1.21307
  1   287     -0.42993    1.06838


Fermi level: -0.41623

No gap

Forces in eV/Ang:
  0 Pd    0.17705    0.05514    0.24228
  1 Pd    0.17402   -0.10631    0.08325
  2 Pd   -0.04561    0.05292    0.02535
  3 Pd    0.01754    0.02399    0.02350
  4 Au   -0.09487    0.06641   -0.26339
  5 Pd   -0.06446    0.00298   -0.13446
  6 Pd   -0.07738    0.06734    0.09829
  7 Pd   -0.04314    0.07883    0.09898
  8 Pd    0.03399   -0.03550   -0.01798
  9 Pd    0.05649   -0.03262   -0.03753
 10 Pd    0.07113    0.10548   -0.12264
 11 Pd   -0.05698   -0.06998   -0.13989
 12 Pd   -0.07272    0.03820    0.02040
 13 Pd    0.03638   -0.03264    0.07173
 14 Pd   -0.04175    0.02408    0.01885
 15 Pd   -0.01160   -0.02096   -0.01314
 16 Au    0.05708   -0.13289    0.16174
 17 Pd    0.09675   -0.08897   -0.07698
 18 Au    0.00129   -0.01670    0.26659
 19 Pd    0.09543   -0.01858    0.15266
 20 Pd    0.11289   -0.03249    0.00487
 21 Pd   -0.05611   -0.02962   -0.02260
 22 Au   -0.04865    0.09606    0.09189
 23 Pd   -0.13520    0.07976   -0.11998
 24 Pd    0.00311   -0.01855    0.07458
 25 Pd    0.05095    0.00773    0.05548
 26 Au   -0.05096   -0.01667   -0.17529
 27 Pd   -0.17995   -0.11166   -0.05346
 28 Pd   -0.01552   -0.00729    0.03210
 29 Pd    0.05958   -0.03589   -0.19462
 30 Au    0.03366   -0.02883   -0.18125
 31 Pd   -0.10831    0.03617    0.01434
 32 Au   -0.05341    0.01214   -0.01884
 33 Pd    0.02853    0.07253    0.08263
 34 Pd    0.15648    0.14036    0.09400
 35 Pd    0.11145   -0.04211    0.07626
 36 Pd   -0.08723    0.01793   -0.03961
 37 Pd   -0.12990   -0.09913   -0.18381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336295    0.013802   10.172429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119338    2.172975   10.121932    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551086    4.031977   10.897523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787060    1.860136   10.901655    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262683    3.638033   11.582305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470498    1.462203   11.665357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980952    3.286466   12.506453    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167357    1.089217   12.536107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706642    2.918608   13.332969    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887791    0.738136   13.365025    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373820    2.563902   14.161897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576961    0.380506   14.153393    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068881    2.172460   14.963168    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295601    0.010709   14.955016    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773645    1.822365   15.797806    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592020    4.044308   15.794429    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483881    1.468068   16.619601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299484    3.677713   16.635488    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.216200    1.097471   17.556082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997695    3.301057   17.504955    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900260    0.725074   18.250948    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665916    2.945384   18.253979    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576367    0.371208   19.148053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359402    2.604296   19.043490    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870111    4.395168   10.114330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650256    6.601146   10.085249    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.377179    6.240784   10.801643    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070916    5.860742   11.651846    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767660    5.500299   12.514761    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.457136    5.126492   13.350510    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166314    4.774618   14.163189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674760    6.605323   14.967879    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890502    4.392945   14.986988    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352311    6.216789   15.799913    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108860    5.856915   16.689193    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802281    5.475058   17.468348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467795    5.120697   18.242017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136125    4.735308   18.988816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:48:49  -111.580976  -1.93
iter:   2 23:49:39  -126.913260  -1.63  -2.04
iter:   3 23:50:32  -111.154418  -2.13  -1.64
iter:   4 23:51:24  -109.726207  -2.67  -2.19
iter:   5 23:52:16  -109.521467  -3.29  -2.54
iter:   6 23:53:09  -109.554507c -3.84  -2.81
iter:   7 23:54:03  -109.493986c -4.26  -2.74
iter:   8 23:54:57  -109.486822c -4.34  -3.02
iter:   9 23:55:50  -109.484944c -4.42  -3.18
iter:  10 23:56:43  -109.484545c -5.07  -3.37
iter:  11 23:57:35  -109.483734c -5.00  -3.46
iter:  12 23:58:25  -109.483673c -5.27  -3.56
iter:  13 23:59:17  -109.484015c -5.61  -3.67
iter:  14 00:00:11  -109.483662c -5.87  -3.70
iter:  15 00:01:04  -109.483233c -6.00  -3.67
iter:  16 00:01:58  -109.483164c -5.80  -3.95
iter:  17 00:02:51  -109.483106c -6.44  -4.17c
iter:  18 00:03:44  -109.483210c -6.70  -4.21c
iter:  19 00:04:36  -109.483140c -6.96  -4.21c
iter:  20 00:05:28  -109.483082c -6.89  -4.31c
iter:  21 00:06:19  -109.483126c -7.18  -4.29c
iter:  22 00:07:10  -109.483118c -7.41c -4.53c

Converged after 22 iterations.

Dipole moment: (1.042782, -1.010339, 0.091110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.427576
Potential:      +22.952018
External:        +0.000000
XC:             +58.986350
Entropy (-ST):   -2.176921
Local:           -2.905449
--------------------------
Free energy:   -110.571579
Extrapolated:  -109.483118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52493    1.45648
  0   285     -0.50691    1.38230
  0   286     -0.46815    1.20595
  0   287     -0.44718    1.10373

  1   284     -0.50082    1.35597
  1   285     -0.48236    1.27287
  1   286     -0.46892    1.20961
  1   287     -0.43853    1.06074


Fermi level: -0.42636

No gap

Forces in eV/Ang:
  0 Pd    0.08821    0.03193    0.04698
  1 Pd    0.10824   -0.05198    0.01087
  2 Pd   -0.00293    0.04041   -0.03450
  3 Pd    0.04126   -0.01482    0.01381
  4 Au   -0.04558    0.01843   -0.14865
  5 Pd   -0.02323    0.01064   -0.06333
  6 Pd   -0.07974    0.04809    0.12624
  7 Pd   -0.03930    0.10149    0.13622
  8 Pd   -0.01231    0.00191    0.04401
  9 Pd    0.02940   -0.01744   -0.03867
 10 Pd    0.00475    0.02594   -0.04753
 11 Pd    0.02673   -0.03687   -0.04114
 12 Pd   -0.03174    0.05854    0.11319
 13 Pd   -0.07202   -0.00958    0.10658
 14 Pd    0.02977    0.02520   -0.00959
 15 Pd    0.03295   -0.07455   -0.05180
 16 Au    0.03284   -0.08532   -0.04785
 17 Pd    0.05274   -0.07834   -0.21705
 18 Au    0.01354    0.02097    0.12125
 19 Pd    0.02206   -0.01860    0.01725
 20 Pd    0.07290   -0.01820    0.03078
 21 Pd    0.00267   -0.05926   -0.00827
 22 Au   -0.02762    0.04274    0.03930
 23 Pd   -0.13097    0.02970   -0.01898
 24 Pd   -0.00511   -0.01580    0.00523
 25 Pd    0.09428   -0.02284    0.05235
 26 Au   -0.03285   -0.01643   -0.11344
 27 Pd   -0.15315   -0.06243    0.05400
 28 Pd   -0.05405    0.01089    0.06410
 29 Pd    0.08700    0.00967   -0.10552
 30 Au    0.00215    0.03449   -0.06442
 31 Pd   -0.06873   -0.00070    0.04719
 32 Au   -0.07386   -0.00622    0.05193
 33 Pd    0.11506    0.00478   -0.01763
 34 Pd    0.07563    0.06921   -0.04633
 35 Pd    0.02699    0.00092    0.00836
 36 Pd   -0.01864    0.03259   -0.02554
 37 Pd   -0.08941   -0.02967   -0.00947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367677    0.023425   10.209187    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151241    2.156316   10.137699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541259    4.040213   10.894517    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792968    1.864726   10.907526    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249230    3.636581   11.523324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461990    1.463267   11.642337    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968238    3.293334   12.524703    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157719    1.105356   12.562851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709178    2.915321   13.336857    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892150    0.735808   13.362250    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374186    2.570278   14.150692    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577744    0.376188   14.140913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060802    2.176992   14.977380    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288183    0.010900   14.967357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773300    1.824850   15.795296    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598268    4.034853   15.783498    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490300    1.451759   16.614431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314818    3.666128   16.600979    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.227478    1.100194   17.608053    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009317    3.298456   17.525562    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915871    0.719613   18.253749    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659610    2.938307   18.250453    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568231    0.381423   19.172067    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329657    2.620050   19.029268    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869519    4.391877   10.127230    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663689    6.599047   10.098806    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369509    6.240604   10.759237    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040997    5.847795   11.646789    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758632    5.503038   12.523267    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466373    5.126704   13.330012    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164911    4.782413   14.148244    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663559    6.608444   14.972166    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.882065    4.391379   14.995750    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364995    6.216484   15.797927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132596    5.870179   16.698861    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.817306    5.469592   17.477420    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458935    5.124502   18.232523    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.109173    4.721963   18.962198    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:08:26  -110.095491  -1.93
iter:   2 00:09:17  -115.836116  -2.19  -2.35
iter:   3 00:10:09  -109.841018  -2.59  -1.85
iter:   4 00:11:03  -109.570559  -3.20  -2.50
iter:   5 00:11:55  -109.564353c -3.82  -2.89
iter:   6 00:12:47  -109.555760c -4.17  -2.95
iter:   7 00:13:39  -109.555185c -4.20  -3.07
iter:   8 00:14:30  -109.553754c -4.52  -3.19
iter:   9 00:15:22  -109.553422c -4.89  -3.27
iter:  10 00:16:13  -109.550263c -5.01  -3.34
iter:  11 00:17:07  -109.549354c -5.03  -3.51
iter:  12 00:17:58  -109.549214c -5.32  -3.65
iter:  13 00:18:49  -109.549152c -5.74  -3.74
iter:  14 00:19:43  -109.549014c -5.77  -3.87
iter:  15 00:20:36  -109.549424c -5.94  -4.02c
iter:  16 00:21:28  -109.548971c -6.37  -3.90
iter:  17 00:22:18  -109.548990c -6.51  -4.05c
iter:  18 00:23:11  -109.548981c -6.72  -4.20c
iter:  19 00:24:03  -109.549005c -6.76  -4.30c
iter:  20 00:24:53  -109.549000c -7.02  -4.42c
iter:  21 00:25:45  -109.549047c -7.26  -4.60c
iter:  22 00:26:37  -109.548975c -7.30  -4.56c
iter:  23 00:27:29  -109.549012c -7.71c -4.61c

Converged after 23 iterations.

Dipole moment: (0.851976, -1.476690, 0.145714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.673674
Potential:      +23.908634
External:        +0.000000
XC:             +59.181507
Entropy (-ST):   -2.157643
Local:           -2.886658
--------------------------
Free energy:   -110.627833
Extrapolated:  -109.549012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53768    1.45164
  0   285     -0.52091    1.38242
  0   286     -0.48603    1.22458
  0   287     -0.45515    1.07396

  1   284     -0.51482    1.35612
  1   285     -0.49673    1.27474
  1   286     -0.48022    1.19685
  1   287     -0.45043    1.05044


Fermi level: -0.44033

No gap

Forces in eV/Ang:
  0 Pd    0.01626   -0.00284   -0.03253
  1 Pd    0.03129   -0.00420   -0.00723
  2 Pd    0.00720    0.00600   -0.03714
  3 Pd    0.04373    0.00286    0.01912
  4 Au    0.00987   -0.03386   -0.03874
  5 Pd    0.01576    0.00409    0.00334
  6 Pd   -0.03524    0.00400    0.05880
  7 Pd   -0.01598    0.03592    0.07301
  8 Pd   -0.04364    0.05529    0.01560
  9 Pd   -0.01216    0.00124    0.02056
 10 Pd   -0.01531    0.00972   -0.07759
 11 Pd    0.00109    0.01314   -0.06358
 12 Pd    0.02998   -0.01450    0.10384
 13 Pd   -0.01602    0.00307    0.06862
 14 Pd    0.03303   -0.03425   -0.01486
 15 Pd    0.02296   -0.00988   -0.03296
 16 Au    0.01434    0.00684   -0.00893
 17 Pd   -0.01624   -0.03824   -0.05923
 18 Au   -0.01768    0.06281    0.02994
 19 Pd   -0.04333    0.00475   -0.03006
 20 Pd    0.02668   -0.01074    0.01476
 21 Pd    0.04286   -0.03922   -0.01878
 22 Au    0.02739   -0.01838   -0.03585
 23 Pd   -0.07050   -0.01497   -0.01911
 24 Pd   -0.02779    0.00739    0.00137
 25 Pd    0.02313   -0.02158    0.04386
 26 Au    0.04699   -0.01759   -0.03306
 27 Pd   -0.03564    0.01761    0.03597
 28 Pd   -0.06327    0.01914    0.06750
 29 Pd    0.02745    0.03332   -0.05133
 30 Au   -0.01651   -0.01039   -0.03564
 31 Pd    0.01250   -0.02531    0.04377
 32 Au   -0.00924   -0.00024    0.06576
 33 Pd    0.04960   -0.01632   -0.02411
 34 Pd   -0.02733   -0.00247   -0.01320
 35 Pd   -0.02462    0.00964   -0.02971
 36 Pd    0.04613    0.00583   -0.05819
 37 Pd   -0.04001    0.01138    0.02314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380092    0.026057   10.219105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165122    2.150413   10.143035    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.538185    4.043148   10.889799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799674    1.867528   10.911978    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.246260    3.631327   11.498703    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461136    1.463875   11.635142    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960942    3.295283   12.535781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152948    1.113367   12.578792    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705099    2.920956   13.338844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891586    0.735473   13.364937    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372541    2.573713   14.137183    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577008    0.377079   14.128416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062207    2.175121   14.992759    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285783    0.011531   14.977906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776238    1.820659   15.792794    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602546    4.032244   15.776584    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493876    1.448415   16.613656    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317472    3.658782   16.586594    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.229184    1.108631   17.629705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008016    3.298579   17.529979    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923607    0.716513   18.255758    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662313    2.932271   18.246789    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569260    0.382113   19.176028    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312500    2.623725   19.021211    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865866    4.391976   10.132698    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669074    6.596225   10.108365    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.373432    6.238719   10.741152    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028815    5.846511   11.647375    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748599    5.506199   12.533387    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470953    5.130606   13.317833    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.162312    4.782833   14.138977    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662530    6.606596   14.978023    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.879754    4.391000   15.005899    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372707    6.214449   15.795022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136656    5.873469   16.702995    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.819691    5.468443   17.477246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461614    5.125754   18.221885    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095702    4.718674   18.954094    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:28:47  -109.706579  -2.54
iter:   2 00:29:40  -112.466936  -2.67  -2.61
iter:   3 00:30:32  -109.603574  -3.04  -2.00
iter:   4 00:31:21  -109.572772  -3.89  -2.91
iter:   5 00:32:15  -109.569835c -4.51  -3.19
iter:   6 00:33:07  -109.568509c -4.81  -3.30
iter:   7 00:33:58  -109.567915c -4.86  -3.41
iter:   8 00:34:49  -109.567619c -5.25  -3.62
iter:   9 00:35:42  -109.569010c -5.51  -3.74
iter:  10 00:36:36  -109.567074c -5.60  -3.56
iter:  11 00:37:28  -109.566980c -5.81  -3.95
iter:  12 00:38:19  -109.566913c -6.20  -4.05c
iter:  13 00:39:12  -109.566775c -6.37  -4.13c
iter:  14 00:40:04  -109.566762c -6.63  -4.33c
iter:  15 00:40:56  -109.566757c -6.91  -4.46c
iter:  16 00:41:48  -109.566733c -7.11  -4.52c
iter:  17 00:42:40  -109.566780c -7.43c -4.46c

Converged after 17 iterations.

Dipole moment: (0.736069, -1.576889, 0.157674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.292942
Potential:      +23.528861
External:        +0.000000
XC:             +59.144802
Entropy (-ST):   -2.149546
Local:           -2.872728
--------------------------
Free energy:   -110.641553
Extrapolated:  -109.566780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54188    1.45133
  0   285     -0.52548    1.38369
  0   286     -0.49208    1.23304
  0   287     -0.45815    1.06761

  1   284     -0.52039    1.36180
  1   285     -0.50211    1.27987
  1   286     -0.48216    1.18561
  1   287     -0.45348    1.04436


Fermi level: -0.44460

No gap

Forces in eV/Ang:
  0 Pd   -0.01256   -0.00205   -0.02315
  1 Pd    0.00955   -0.00140    0.00256
  2 Pd    0.00529    0.00512   -0.01131
  3 Pd    0.01710   -0.00067    0.03174
  4 Au    0.02257   -0.02245   -0.01107
  5 Pd    0.01737    0.00392    0.00544
  6 Pd   -0.00182   -0.01912    0.01329
  7 Pd    0.01291   -0.01656    0.00216
  8 Pd   -0.03611    0.05133   -0.00631
  9 Pd   -0.01826    0.00261    0.00259
 10 Pd   -0.02601   -0.00176   -0.02402
 11 Pd    0.01040    0.03370   -0.01793
 12 Pd    0.02862   -0.01889    0.05876
 13 Pd   -0.01889    0.00597    0.04707
 14 Pd    0.03676   -0.02380    0.00463
 15 Pd    0.01437   -0.00120   -0.02001
 16 Au   -0.00578    0.01724   -0.05690
 17 Pd   -0.02946    0.00129   -0.00786
 18 Au   -0.00926    0.01881    0.01110
 19 Pd   -0.01759    0.00533   -0.01844
 20 Pd   -0.00833    0.00610   -0.00229
 21 Pd   -0.00425   -0.00168   -0.03717
 22 Au    0.02938   -0.02667   -0.04050
 23 Pd   -0.01269   -0.00969    0.02082
 24 Pd   -0.02359    0.01043    0.02708
 25 Pd    0.00310   -0.00169    0.05448
 26 Au    0.03350   -0.01045   -0.01251
 27 Pd    0.03584    0.03447    0.01354
 28 Pd   -0.03351    0.00629    0.02600
 29 Pd   -0.00712    0.02606   -0.03741
 30 Au   -0.00181   -0.01312    0.00673
 31 Pd    0.02801   -0.01933    0.04317
 32 Au   -0.01616   -0.01129    0.04380
 33 Pd    0.03166   -0.00978   -0.04096
 34 Pd   -0.04776   -0.01990   -0.01460
 35 Pd   -0.02094    0.01132   -0.01499
 36 Pd    0.01732   -0.00471   -0.05187
 37 Pd   -0.00530    0.00082    0.03637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384255    0.027213   10.221420    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172970    2.147158   10.145997    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.537476    4.045428   10.886734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804634    1.868575   10.918296    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247566    3.626922   11.486076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462724    1.464692   11.632150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957379    3.293869   12.542547    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152729    1.114584   12.585647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698810    2.929928   13.338536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889318    0.735418   13.365815    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368862    2.575591   14.128004    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577815    0.381553   14.120311    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066091    2.172213   15.006811    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282419    0.012308   14.989074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782208    1.816081   15.792757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606035    4.030853   15.771134    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494818    1.448424   16.606489    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315103    3.655558   16.579466    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.228504    1.114078   17.641292    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005951    3.299187   17.530236    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926162    0.716017   18.256207    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662103    2.929619   18.239980    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573340    0.379442   19.172481    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.303403    2.624365   19.020380    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861255    4.393313   10.139142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671978    6.595054   10.120046    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.379052    6.236410   10.731399    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027961    5.849930   11.649130    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740140    5.508134   12.540950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472158    5.135381   13.306419    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.161465    4.780926   14.135106    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665129    6.603513   14.986429    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.876033    4.389334   15.015580    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380346    6.212987   15.788818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132709    5.873084   16.703056    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.818543    5.469304   17.475737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464191    5.125718   18.210414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089034    4.716729   18.954899    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:44:00  -109.646456  -2.81
iter:   2 00:44:52  -110.958184  -3.01  -2.77
iter:   3 00:45:47  -109.581493  -3.34  -2.14
iter:   4 00:46:38  -109.578380  -4.41  -3.20
iter:   5 00:47:31  -109.577413c -4.87  -3.34
iter:   6 00:48:22  -109.576703c -5.15  -3.41
iter:   7 00:49:15  -109.576483c -5.12  -3.57
iter:   8 00:50:08  -109.576583c -5.53  -3.74
iter:   9 00:51:00  -109.576164c -5.76  -3.83
iter:  10 00:51:52  -109.576079c -5.90  -4.03c
iter:  11 00:52:46  -109.575961c -6.20  -4.12c
iter:  12 00:53:41  -109.575869c -6.57  -4.24c
iter:  13 00:54:33  -109.575911c -6.86  -4.37c
iter:  14 00:55:25  -109.575853c -6.90  -4.37c
iter:  15 00:56:17  -109.575895c -7.00  -4.48c
iter:  16 00:57:04  -109.575908c -7.43c -4.57c

Converged after 16 iterations.

Dipole moment: (0.505041, -1.622695, 0.163533) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.981822
Potential:      +23.281003
External:        +0.000000
XC:             +59.070787
Entropy (-ST):   -2.145876
Local:           -2.872938
--------------------------
Free energy:   -110.648846
Extrapolated:  -109.575908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54338    1.45419
  0   285     -0.52664    1.38527
  0   286     -0.49300    1.23365
  0   287     -0.45991    1.07245

  1   284     -0.52238    1.36698
  1   285     -0.50377    1.28388
  1   286     -0.48175    1.17981
  1   287     -0.45344    1.04022


Fermi level: -0.44539

No gap

Forces in eV/Ang:
  0 Pd   -0.00721   -0.00249   -0.01840
  1 Pd    0.00277   -0.00792    0.00314
  2 Pd    0.00388   -0.00150   -0.00124
  3 Pd   -0.00249   -0.00090    0.01492
  4 Au    0.02838    0.00124    0.00725
  5 Pd    0.00830    0.01205    0.00470
  6 Pd   -0.00014   -0.01812   -0.00003
  7 Pd    0.00777   -0.01800   -0.00105
  8 Pd   -0.00871    0.02058   -0.00027
  9 Pd   -0.00208    0.00394    0.02955
 10 Pd    0.00358    0.00398   -0.00374
 11 Pd    0.00064    0.01420   -0.00547
 12 Pd   -0.00303   -0.02787   -0.00320
 13 Pd    0.01549    0.00408    0.00186
 14 Pd    0.00467   -0.00602   -0.01373
 15 Pd   -0.00607    0.01833   -0.02880
 16 Au   -0.00129    0.02665   -0.01943
 17 Pd   -0.01318    0.01233    0.03050
 18 Au   -0.01620   -0.01378    0.00601
 19 Pd   -0.00796    0.00468    0.00656
 20 Pd   -0.01155    0.00657   -0.00332
 21 Pd   -0.01126    0.01315   -0.02204
 22 Au    0.01395   -0.01418   -0.03426
 23 Pd    0.00882   -0.00597    0.01627
 24 Pd   -0.00536    0.00351    0.02218
 25 Pd   -0.01515    0.00486    0.02260
 26 Au    0.02686   -0.00436   -0.00212
 27 Pd    0.03403    0.01853    0.01732
 28 Pd   -0.00297   -0.00120    0.02738
 29 Pd   -0.00827    0.01499   -0.00052
 30 Au   -0.00661   -0.01343   -0.00047
 31 Pd    0.01395   -0.01238   -0.00018
 32 Au    0.00015   -0.00863    0.00819
 33 Pd   -0.00452   -0.00329   -0.04052
 34 Pd   -0.03002   -0.01751    0.00329
 35 Pd   -0.01451    0.01044    0.00808
 36 Pd   -0.00396   -0.00594   -0.02732
 37 Pd    0.01046   -0.00852    0.02180

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.886    17.886   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.480    95.480   1.3% ||
Hamiltonian:                                14.079     0.076   0.0% |
 Atomic:                                     2.457     1.459   0.0% |
  XC Correction:                             0.999     0.999   0.0% |
 Calculate atomic Hamiltonians:              6.876     6.876   0.1% |
 Communicate:                                0.160     0.160   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.461     4.461   0.1% |
LCAO initialization:                        62.091     0.403   0.0% |
 LCAO eigensolver:                           5.011     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.260     0.260   0.0% |
  Potential matrix:                          4.625     4.625   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              55.316    55.316   0.8% |
 Set positions (LCAO WFS):                   1.361     0.308   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.663     0.663   0.0% |
  ST tci:                                    0.298     0.298   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.454     0.454   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                                7115.782   130.641   1.8% ||
 Davidson:                                6179.548  1252.907  17.1% |------|
  Apply H:                                 521.881   512.402   7.0% |--|
   HMM T:                                    9.479     9.479   0.1% |
  Subspace diag:                          1013.605     0.037   0.0% |
   calc_h_matrix:                          712.862   186.862   2.5% ||
    Apply H:                               526.000   515.822   7.0% |--|
     HMM T:                                 10.178    10.178   0.1% |
   diagonalize:                             15.538    15.538   0.2% |
   rotate_psi:                             285.169   285.169   3.9% |-|
  calc. matrices:                         2222.232  1191.899  16.2% |-----|
   Apply H:                               1030.334  1011.336  13.8% |-----|
    HMM T:                                  18.997    18.997   0.3% |
  diagonalize:                             582.656   582.656   7.9% |--|
  rotate_psi:                              586.266   586.266   8.0% |--|
 Density:                                  467.323     0.007   0.0% |
  Atomic density matrices:                   1.418     1.418   0.0% |
  Mix:                                     186.482   186.482   2.5% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          279.286   279.280   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              314.827     1.760   0.0% |
  Atomic:                                   50.699    26.891   0.4% |
   XC Correction:                           23.809    23.809   0.3% |
  Calculate atomic Hamiltonians:           156.493   156.493   2.1% ||
  Communicate:                               4.223     4.223   0.1% |
  Poisson:                                   1.166     1.166   0.0% |
  XC 3D grid:                              100.486   100.486   1.4% ||
 Orthonormalize:                            23.443     0.003   0.0% |
  calc_s_matrix:                             4.120     4.120   0.1% |
  inverse-cholesky:                          0.357     0.357   0.0% |
  projections:                              12.558    12.558   0.2% |
  rotate_psi_s:                              6.405     6.405   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.900    35.900   0.5% |
-------------------------------------------------------------------
Total:                                              7341.738 100.0%

Memory usage: 893.99 MiB
Date: Mon Mar 27 00:57:21 2023
