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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 06:54:26 2023
Arch:   x86_64
Pid:    78461
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: -8387214.729386

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: 175.84 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    APd                
        Pd             Pd             Pd       
                APd    Pd       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 Au     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 Pd     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 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd    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 Pd     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 Pd    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 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:56:49  -145.058512
iter:   2 06:57:34  -137.301192  -1.29  -1.20
iter:   3 06:58:28  -142.413442  -1.54  -1.26
iter:   4 06:59:15  -137.223195  -1.31  -1.24
iter:   5 07:00:00  -127.878908  -0.63  -1.29
iter:   6 07:00:56  -121.411496  -1.41  -1.62
iter:   7 07:02:15  -114.792577  -1.78  -1.77
iter:   8 07:03:16  -113.391432  -2.21  -1.82
iter:   9 07:04:10  -112.955663  -2.29  -1.90
iter:  10 07:04:58  -113.698163  -2.26  -2.00
iter:  11 07:05:42  -112.280308  -2.75  -2.01
iter:  12 07:06:31  -112.106449  -3.03  -2.15
iter:  13 07:07:22  -112.055733c -3.27  -2.22
iter:  14 07:08:16  -112.096810c -3.08  -2.27
iter:  15 07:09:10  -111.918701c -3.23  -2.26
iter:  16 07:10:00  -112.156395c -3.33  -2.45
iter:  17 07:10:52  -111.914550c -3.70  -2.34
iter:  18 07:11:44  -111.878332c -4.00  -2.57
iter:  19 07:12:26  -111.876751c -3.97  -2.74
iter:  20 07:13:17  -111.865006c -4.20  -2.88
iter:  21 07:14:03  -111.861897c -4.13  -3.02
iter:  22 07:14:55  -111.860500c -4.86  -3.34
iter:  23 07:15:50  -111.860200c -5.32  -3.48
iter:  24 07:16:38  -111.859272c -5.62  -3.56
iter:  25 07:17:33  -111.859776c -5.71  -3.60
iter:  26 07:18:21  -111.859569c -5.83  -3.69
iter:  27 07:19:29  -111.859883c -6.16  -3.87
iter:  28 07:20:27  -111.859648c -6.80  -3.92
iter:  29 07:21:20  -111.859673c -6.92  -4.03c
iter:  30 07:22:05  -111.859384c -6.48  -4.11c
iter:  31 07:22:56  -111.859755c -7.01  -4.16c
iter:  32 07:23:49  -111.859487c -7.30  -4.23c
iter:  33 07:24:41  -111.859541c -7.53c -4.37c

Converged after 33 iterations.

Dipole moment: (0.020236, -0.456085, 0.004285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -179.440421
Potential:      +15.312156
External:        +0.000000
XC:             +56.187755
Entropy (-ST):   -2.187941
Local:           -2.825060
--------------------------
Free energy:   -112.953511
Extrapolated:  -111.859541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36185    1.36605
  0   291     -0.34660    1.29827
  0   292     -0.32715    1.20732
  0   293     -0.29876    1.06834

  1   290     -0.34639    1.29733
  1   291     -0.31717    1.15913
  1   292     -0.30568    1.10265
  1   293     -0.28123    0.98078


Fermi level: -0.28507

No gap

Forces in eV/Ang:
  0 Pd    0.32603    0.13954    0.47280
  1 Pd    0.10062   -0.05330    0.44781
  2 Au    0.11561   -0.05733   -0.37792
  3 Pd   -0.11301   -0.02720    0.11951
  4 Pd   -0.00708   -0.17866   -0.18361
  5 Pd   -0.03666    0.03725   -0.23274
  6 Pd   -0.09974   -0.22124   -0.15328
  7 Pd    0.08400    0.20673   -0.23082
  8 Pd    0.07831   -0.18132    0.08242
  9 Pd    0.02647    0.01394    0.06005
 10 Pd   -0.03672    0.18356    0.03197
 11 Pd   -0.29761    0.09874    0.08891
 12 Pd    0.03498    0.02248   -0.25418
 13 Au   -0.01673    0.32962   -0.29010
 14 Pd    0.12330   -0.05030   -0.14506
 15 Pd    0.12977   -0.02143   -0.00980
 16 Pd   -0.28288    0.28871   -0.06270
 17 Pd   -0.16957   -0.10107   -0.15639
 18 Au    0.21787    0.45956    0.62674
 19 Pd    0.19792   -0.06541    0.31388
 20 Au    0.14570    0.05233    0.47858
 21 Pd    0.11555    0.03543   -0.10898
 22 Pd   -0.06686    0.22716   -0.01614
 23 Pd   -0.12063    0.01651   -0.12261
 24 Pd   -0.03193   -0.04813    0.16565
 25 Pd   -0.06367    0.15092    0.05381
 26 Pd   -0.12844    0.15774   -0.00002
 27 Au   -0.27329   -0.22421   -0.70222
 28 Pd    0.18543    0.04161   -0.09395
 29 Pd    0.10821    0.07845    0.19735
 30 Pd   -0.37221   -0.22624   -0.02668
 31 Pd    0.33327   -0.04868   -0.29583
 32 Au    0.22371   -0.38870   -0.10628
 33 Pd   -0.07548   -0.07612   -0.21347
 34 Au   -0.18936   -0.07277    0.26278
 35 Pd    0.28116   -0.20850    0.43841
 36 Pd   -0.12178   -0.16527   -0.07691
 37 Au   -0.12174   -0.08029    0.25434
 38 Pd   -0.20110   -0.04518   -0.25027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312250    0.013954   10.116294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084541    2.192882   10.113795    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598960    4.024321   10.850447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781266    1.829123   10.900190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278939    3.645820   11.689103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481149    1.469199   11.684190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961921    3.275193   12.511361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185463    1.119779   12.503607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697814    2.912817   13.354156    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897798    0.734131   13.351919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378559    2.582936   14.168336    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557639    0.376243   14.174030    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077978    2.200459   14.958946    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277975    0.032962   14.955354    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804897    1.826813   15.789083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600376    4.027912   15.802610    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.456527    1.494345   16.616544    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262691    3.653579   16.607175    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198850    1.145061   17.504713    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991687    3.290776   17.473427    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.909721    0.737970   18.309122    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701538    2.934491   18.250366    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580713    0.389085   19.078876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370168    2.566231   19.068229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866119    4.391610   10.085579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657777    6.609727   10.074395    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369387    6.244040   10.888237    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047150    5.839477   11.637242    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785271    5.499690   12.517294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495636    5.137006   13.365649    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.139842    4.740167   14.162472    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.697471    6.589766   14.954781    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891683    4.357553   14.973736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374684    6.220654   15.782243    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.055544    5.854621   16.649092    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794843    5.474679   17.485880    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472637    5.112634   18.253574    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.164890    4.754763   19.105923    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.951786    6.956485   19.055462    ( 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 07:26:05  -121.140702  -1.36
iter:   2 07:26:59  -169.556114  -0.98  -1.74
iter:   3 07:27:42  -119.063034  -1.62  -1.34
iter:   4 07:28:36  -113.460070  -2.04  -1.87
iter:   5 07:29:31  -112.603859  -2.54  -2.21
iter:   6 07:30:29  -112.526259  -3.11  -2.36
iter:   7 07:31:16  -112.232851  -3.04  -2.37
iter:   8 07:32:16  -112.182236  -3.87  -2.62
iter:   9 07:33:01  -112.174170c -3.51  -2.75
iter:  10 07:33:57  -112.150523c -4.01  -2.80
iter:  11 07:34:56  -112.149775c -4.47  -2.97
iter:  12 07:35:41  -112.153599c -4.59  -3.03
iter:  13 07:36:39  -112.145456c -4.77  -2.98
iter:  14 07:37:24  -112.142864c -4.67  -3.21
iter:  15 07:38:18  -112.143026c -5.24  -3.38
iter:  16 07:39:10  -112.142333c -5.18  -3.47
iter:  17 07:39:53  -112.142333c -5.29  -3.66
iter:  18 07:40:53  -112.143110c -5.59  -3.77
iter:  19 07:41:38  -112.141925c -6.07  -3.68
iter:  20 07:42:26  -112.142104c -6.17  -3.69
iter:  21 07:43:09  -112.141856c -6.23  -3.91
iter:  22 07:43:58  -112.141725c -6.27  -4.00c
iter:  23 07:44:47  -112.141631c -6.49  -4.07c
iter:  24 07:45:29  -112.141656c -6.82  -4.23c
iter:  25 07:46:18  -112.142740c -6.38  -4.27c
iter:  26 07:47:02  -112.141769c -6.76  -3.89
iter:  27 07:47:50  -112.141835c -7.34  -4.56c
iter:  28 07:48:40  -112.141864c -7.40  -4.73c
iter:  29 07:49:26  -112.141865c -7.53c -4.77c

Converged after 29 iterations.

Dipole moment: (-1.006679, -1.772701, 0.157786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.581887
Potential:      +24.364181
External:        +0.000000
XC:             +56.978835
Entropy (-ST):   -2.183907
Local:           -2.811040
--------------------------
Free energy:   -113.233819
Extrapolated:  -112.141865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37215    1.37090
  0   291     -0.35625    1.30040
  0   292     -0.33791    1.21489
  0   293     -0.30438    1.05059

  1   290     -0.35494    1.29442
  1   291     -0.33002    1.17695
  1   292     -0.31213    1.08916
  1   293     -0.29141    0.98579


Fermi level: -0.29426

No gap

Forces in eV/Ang:
  0 Pd    0.24426    0.12718    0.15367
  1 Pd    0.08352    0.01110    0.10510
  2 Au    0.06867   -0.01190   -0.17477
  3 Pd    0.02365    0.00836    0.05985
  4 Pd   -0.13481   -0.04085   -0.15006
  5 Pd   -0.05161    0.02332   -0.10150
  6 Pd    0.00404    0.08877    0.03017
  7 Pd   -0.08706   -0.01003    0.07221
  8 Pd    0.12746   -0.00866   -0.14429
  9 Pd   -0.02125    0.00511   -0.01052
 10 Pd   -0.07045    0.00026   -0.11278
 11 Pd    0.07065   -0.04006   -0.07428
 12 Pd    0.01635   -0.03292    0.02765
 13 Au   -0.06388   -0.09678    0.04436
 14 Pd   -0.06683   -0.06833    0.09739
 15 Pd   -0.00502    0.05444   -0.03511
 16 Pd    0.02652   -0.06110   -0.04660
 17 Pd    0.04877   -0.03347   -0.01076
 18 Au    0.16310   -0.01647    0.11756
 19 Pd    0.13409    0.05554    0.13700
 20 Au    0.07913   -0.02579    0.21819
 21 Pd    0.01564    0.01025   -0.01905
 22 Pd   -0.06083    0.06008   -0.00894
 23 Pd   -0.12125    0.05628   -0.01028
 24 Pd    0.06836   -0.06771    0.06929
 25 Pd    0.04936   -0.00439    0.02396
 26 Pd   -0.14533    0.06667    0.00914
 27 Au   -0.21076   -0.12025   -0.11527
 28 Pd   -0.00608   -0.03135   -0.04704
 29 Pd   -0.00958   -0.07761   -0.14444
 30 Pd    0.11617    0.07567   -0.08754
 31 Pd   -0.08306    0.04443    0.09564
 32 Au   -0.08837    0.17309    0.01157
 33 Pd   -0.00681    0.03900    0.05774
 34 Au    0.13542    0.00606   -0.19982
 35 Pd    0.04590    0.00783    0.10069
 36 Pd    0.03586   -0.03891   -0.03202
 37 Au   -0.15724   -0.07171    0.14305
 38 Pd   -0.16520   -0.06052   -0.08499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346507    0.031157   10.143459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096027    2.193010   10.134982    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609093    4.021783   10.822904    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781552    1.829490   10.909415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263657    3.637489   11.668407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474587    1.472598   11.667916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960283    3.280520   12.511535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177450    1.122987   12.506874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713765    2.908043   13.339686    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895967    0.734997   13.351996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369880    2.586813   14.156346    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559330    0.373816   14.167556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080548    2.197235   14.956721    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270453    0.029008   14.954252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799979    1.818087   15.796974    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602533    4.033574   15.798462    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.453573    1.493539   16.609998    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264611    3.647703   16.602688    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221729    1.152848   17.531052    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010890    3.295639   17.495388    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.921659    0.736172   18.343651    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705716    2.936384   18.245942    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572483    0.400592   19.077533    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354027    2.572896   19.064504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873124    4.382999   10.096831    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661982    6.612398   10.078213    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350378    6.254831   10.889262    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017760    5.821277   11.609578    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788476    5.497043   12.510043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496829    5.129938   13.353572    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145079    4.743918   14.152084    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.695134    6.593733   14.959315    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.886453    4.368836   14.972806    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372336    6.223436   15.784249    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.066776    5.853776   16.632169    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805891    5.471186   17.506376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474110    5.104800   18.248367    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.144686    4.745029   19.127315    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.929024    6.948743   19.040674    ( 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 07:50:35  -115.108599  -2.03
iter:   2 07:51:25  -139.707594  -1.45  -1.97
iter:   3 07:52:13  -115.130647  -2.04  -1.53
iter:   4 07:52:59  -112.588904  -2.49  -2.09
iter:   5 07:53:48  -112.277758  -3.13  -2.50
iter:   6 07:54:34  -112.305830  -3.78  -2.79
iter:   7 07:55:23  -112.236356c -4.10  -2.72
iter:   8 07:56:11  -112.232315c -4.43  -3.05
iter:   9 07:56:55  -112.228791c -4.37  -3.14
iter:  10 07:57:44  -112.228024c -5.03  -3.33
iter:  11 07:58:29  -112.228259c -5.33  -3.41
iter:  12 07:59:15  -112.226575c -5.07  -3.45
iter:  13 08:00:04  -112.226890c -5.60  -3.49
iter:  14 08:00:48  -112.226093c -5.86  -3.71
iter:  15 08:01:37  -112.225937c -6.09  -3.73
iter:  16 08:02:22  -112.225974c -5.78  -3.86
iter:  17 08:03:08  -112.226020c -6.42  -4.19c
iter:  18 08:03:55  -112.225905c -6.71  -4.23c
iter:  19 08:04:37  -112.226229c -6.79  -4.27c
iter:  20 08:05:26  -112.225967c -7.04  -4.19c
iter:  21 08:06:14  -112.226003c -7.10  -4.43c
iter:  22 08:06:58  -112.226021c -7.33  -4.57c
iter:  23 08:07:46  -112.226002c -7.53c -4.65c

Converged after 23 iterations.

Dipole moment: (-1.026758, -1.910035, 0.172320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.024869
Potential:      +25.457881
External:        +0.000000
XC:             +57.224644
Entropy (-ST):   -2.175424
Local:           -2.795946
--------------------------
Free energy:   -113.313714
Extrapolated:  -112.226002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38009    1.37451
  0   291     -0.36291    1.29839
  0   292     -0.34548    1.21713
  0   293     -0.31175    1.05193

  1   290     -0.36187    1.29366
  1   291     -0.33596    1.17134
  1   292     -0.31815    1.08376
  1   293     -0.30003    0.99339


Fermi level: -0.30135

No gap

Forces in eV/Ang:
  0 Pd    0.14432    0.06603    0.03507
  1 Pd    0.07393    0.03818    0.01260
  2 Au    0.00118    0.00268   -0.14217
  3 Pd    0.04534    0.02962    0.01538
  4 Pd   -0.08026   -0.02977   -0.09376
  5 Pd   -0.01627   -0.04265   -0.07387
  6 Pd    0.00876    0.07809    0.09887
  7 Pd   -0.07636   -0.04124    0.18499
  8 Pd   -0.01606    0.04894   -0.03496
  9 Pd   -0.03564    0.02445    0.04547
 10 Pd    0.02292   -0.03305   -0.05005
 11 Pd    0.03766   -0.03208   -0.05792
 12 Pd   -0.01961   -0.00427    0.07191
 13 Au   -0.00056   -0.01138   -0.02352
 14 Pd   -0.05418    0.03184    0.03389
 15 Pd   -0.05067    0.01266   -0.06586
 16 Pd    0.08419   -0.05904   -0.03499
 17 Pd    0.10671   -0.00912   -0.00691
 18 Au    0.08203   -0.01069    0.02144
 19 Pd    0.04056    0.07555    0.07508
 20 Au    0.00415   -0.01009    0.12525
 21 Pd    0.00003    0.00101   -0.00686
 22 Pd    0.03972   -0.05339   -0.01812
 23 Pd   -0.06839   -0.00960   -0.01449
 24 Pd    0.07321   -0.02496    0.02299
 25 Pd    0.06313   -0.03463    0.02501
 26 Pd   -0.09800    0.02756   -0.01624
 27 Au   -0.09464   -0.03371   -0.03467
 28 Pd   -0.04040   -0.01137   -0.01222
 29 Pd   -0.02514   -0.01143   -0.09014
 30 Pd    0.02683    0.01649   -0.07498
 31 Pd   -0.07137    0.02111    0.10308
 32 Au    0.04012    0.01167    0.01301
 33 Pd    0.01746    0.00288    0.02622
 34 Au    0.01834   -0.01743   -0.00478
 35 Pd    0.00153    0.05113    0.02849
 36 Pd    0.05905    0.00639   -0.01280
 37 Au   -0.08085    0.00028   -0.02420
 38 Pd   -0.15891   -0.06979   -0.03769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392395    0.052747   10.169532    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115623    2.198769   10.153982    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615897    4.020165   10.779855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787722    1.834297   10.918251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242535    3.625765   11.639767    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468110    1.467545   11.644063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959505    3.293086   12.526147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161850    1.120589   12.536465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719899    2.911370   13.327977    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889419    0.739775   13.360647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369039    2.585786   14.142525    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562143    0.368654   14.155904    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078974    2.195284   14.964104    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266477    0.030041   14.945432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790223    1.818537   15.804398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596886    4.038142   15.785126    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.462264    1.487390   16.599963    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281158    3.641819   16.597033    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249939    1.161591   17.556688    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029985    3.309855   17.523394    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.930286    0.734363   18.388687    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709448    2.937995   18.241028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574266    0.400441   19.073567    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332828    2.574729   19.058430    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888473    4.373888   10.108622    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673797    6.610038   10.085103    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.322648    6.267058   10.886998    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.983444    5.803442   11.579938    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785904    5.494449   12.503074    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494735    5.125744   13.335344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146660    4.745185   14.133935    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686811    6.598516   14.974641    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.894053    4.370517   14.972995    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373053    6.224143   15.786514    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.072515    5.849329   16.627071    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815646    5.475100   17.527602    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483052    5.099658   18.242540    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119391    4.739188   19.137297    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888058    6.932479   19.023425    ( 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 08:08:54  -113.851710  -1.91
iter:   2 08:09:38  -125.620129  -1.76  -2.12
iter:   3 08:10:27  -113.461645  -2.25  -1.70
iter:   4 08:11:13  -112.386054  -2.80  -2.24
iter:   5 08:11:57  -112.323327  -3.39  -2.69
iter:   6 08:12:45  -112.321004c -4.00  -2.81
iter:   7 08:13:28  -112.290267c -4.39  -2.85
iter:   8 08:14:15  -112.285885c -4.17  -3.05
iter:   9 08:15:04  -112.285239c -4.69  -3.22
iter:  10 08:15:47  -112.284039c -5.02  -3.33
iter:  11 08:16:35  -112.283699c -5.24  -3.35
iter:  12 08:17:17  -112.281932c -5.03  -3.51
iter:  13 08:18:07  -112.281936c -5.61  -3.74
iter:  14 08:18:56  -112.281676c -5.96  -3.82
iter:  15 08:19:37  -112.281703c -5.79  -3.79
iter:  16 08:20:25  -112.282254c -6.21  -4.07c
iter:  17 08:21:08  -112.281629c -6.57  -3.97
iter:  18 08:21:55  -112.281790c -6.57  -4.12c
iter:  19 08:22:41  -112.281761c -6.72  -4.30c
iter:  20 08:23:24  -112.281839c -7.08  -4.48c
iter:  21 08:24:14  -112.281707c -7.27  -4.48c
iter:  22 08:24:56  -112.281679c -7.43c -4.74c

Converged after 22 iterations.

Dipole moment: (-0.827048, -2.046744, 0.189466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.226066
Potential:      +26.364404
External:        +0.000000
XC:             +57.442189
Entropy (-ST):   -2.160134
Local:           -2.782140
--------------------------
Free energy:   -113.361746
Extrapolated:  -112.281679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39276    1.38403
  0   291     -0.37332    1.29822
  0   292     -0.35666    1.22059
  0   293     -0.32539    1.06784

  1   290     -0.37203    1.29237
  1   291     -0.34273    1.15343
  1   292     -0.32850    1.08328
  1   293     -0.31276    1.00479


Fermi level: -0.31180

No gap

Forces in eV/Ang:
  0 Pd    0.02872   -0.00637   -0.04379
  1 Pd    0.04489    0.03267    0.01956
  2 Au   -0.01938   -0.03071   -0.05448
  3 Pd    0.02880    0.03342   -0.01120
  4 Pd   -0.00104   -0.03881   -0.03661
  5 Pd    0.00521   -0.04494   -0.02930
  6 Pd   -0.03282    0.00492    0.05313
  7 Pd    0.02843    0.00615    0.04282
  8 Pd   -0.02932    0.03195   -0.01106
  9 Pd   -0.03830    0.03399    0.07254
 10 Pd    0.00032    0.01288    0.00805
 11 Pd   -0.02139    0.02232   -0.01272
 12 Pd   -0.00380    0.04436    0.10216
 13 Au    0.00335   -0.08028    0.06777
 14 Pd    0.01345    0.00180    0.03889
 15 Pd    0.04904   -0.03665   -0.02063
 16 Pd    0.06412   -0.01159   -0.02861
 17 Pd    0.03268   -0.00193   -0.01754
 18 Au   -0.03865   -0.01644   -0.01292
 19 Pd   -0.01783    0.04373    0.02599
 20 Au   -0.00808    0.03314    0.01050
 21 Pd    0.00325   -0.02179   -0.01408
 22 Pd    0.01488   -0.05648   -0.02835
 23 Pd    0.00723   -0.05867   -0.01923
 24 Pd    0.01051    0.03533   -0.02337
 25 Pd    0.02260    0.01511    0.02192
 26 Pd   -0.00068   -0.01811   -0.03354
 27 Au    0.02718    0.00993   -0.02339
 28 Pd   -0.02331    0.01229    0.02509
 29 Pd   -0.04422    0.02575   -0.01906
 30 Pd   -0.01395    0.00134   -0.00255
 31 Pd   -0.01132    0.00357    0.06932
 32 Au   -0.01572    0.01184    0.05583
 33 Pd   -0.00581   -0.00305   -0.03605
 34 Au    0.01373   -0.02532   -0.06706
 35 Pd   -0.02367    0.05769   -0.02231
 36 Pd    0.00824    0.01587   -0.03244
 37 Au   -0.01259   -0.01577   -0.05198
 38 Pd   -0.04113   -0.02211    0.05700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.406983    0.057347   10.171833    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125369    2.203535   10.161938    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615781    4.016013   10.763177    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792024    1.839040   10.919391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237508    3.618241   11.628563    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467021    1.461707   11.634813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955253    3.295937   12.534723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161931    1.121449   12.546612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718871    2.915049   13.323665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883687    0.744682   13.370761    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368228    2.587688   14.140167    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559792    0.370319   14.152007    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078496    2.199913   14.976774    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265578    0.021095   14.951222    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789889    1.818104   15.810610    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601972    4.035060   15.780016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470627    1.485346   16.594250    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287794    3.639949   16.593394    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252495    1.162546   17.562703    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.033042    3.317749   17.533548    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.931995    0.737861   18.401262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710987    2.935935   18.238006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575608    0.395033   19.069425    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328507    2.568723   19.054629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892903    4.375675   10.109093    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678751    6.611821   10.089259    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.316015    6.268175   10.882754    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.977890    5.799718   11.568750    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783259    5.495294   12.504075    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489461    5.127608   13.329296    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145099    4.745479   14.129591    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684370    6.599999   14.985326    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.893550    4.372403   14.979306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372208    6.223995   15.782513    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.075664    5.845400   16.617511    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815889    5.481941   17.531000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485521    5.099750   18.237206    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.111724    4.735458   19.134995    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.873947    6.926353   19.025509    ( 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 08:26:05  -112.369343  -2.73
iter:   2 08:26:54  -113.409800  -3.05  -2.73
iter:   3 08:27:42  -112.326896  -3.38  -2.22
iter:   4 08:28:24  -112.299256  -4.12  -2.95
iter:   5 08:29:12  -112.297213c -4.66  -3.29
iter:   6 08:29:55  -112.296837c -4.85  -3.34
iter:   7 08:30:43  -112.295720c -4.97  -3.51
iter:   8 08:31:30  -112.295788c -5.53  -3.64
iter:   9 08:32:13  -112.295328c -5.56  -3.77
iter:  10 08:33:03  -112.296196c -5.77  -3.95
iter:  11 08:33:46  -112.295312c -6.19  -3.83
iter:  12 08:34:33  -112.295297c -6.44  -4.12c
iter:  13 08:35:22  -112.295350c -6.63  -4.23c
iter:  14 08:36:04  -112.295111c -6.59  -4.29c
iter:  15 08:36:51  -112.295204c -6.98  -4.42c
iter:  16 08:37:33  -112.295165c -7.30  -4.56c
iter:  17 08:38:19  -112.295235c -7.54c -4.58c

Converged after 17 iterations.

Dipole moment: (-0.649076, -1.561204, 0.135152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.517345
Potential:      +26.571891
External:        +0.000000
XC:             +57.498222
Entropy (-ST):   -2.155114
Local:           -2.770446
--------------------------
Free energy:   -113.372792
Extrapolated:  -112.295235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39661    1.38875
  0   291     -0.37693    1.30221
  0   292     -0.35965    1.22182
  0   293     -0.32901    1.07224

  1   290     -0.37521    1.29437
  1   291     -0.34457    1.14901
  1   292     -0.33117    1.08295
  1   293     -0.31598    1.00719


Fermi level: -0.31454

No gap

Forces in eV/Ang:
  0 Pd   -0.00324   -0.00773   -0.04667
  1 Pd    0.02488    0.01782    0.00496
  2 Au   -0.00397   -0.01553   -0.01243
  3 Pd    0.00297    0.00974    0.00393
  4 Pd    0.01167   -0.00585   -0.00297
  5 Pd    0.01474   -0.02713   -0.00183
  6 Pd   -0.01364    0.00120    0.02005
  7 Pd    0.01789    0.00171    0.01635
  8 Pd   -0.02961    0.01792   -0.00054
  9 Pd   -0.01210    0.02343    0.03066
 10 Pd    0.01415   -0.01687   -0.00946
 11 Pd   -0.00554    0.01928   -0.01965
 12 Pd   -0.01543    0.00490    0.06040
 13 Au    0.01407   -0.00690   -0.01085
 14 Pd    0.02483    0.01506    0.02388
 15 Pd    0.01874   -0.02255    0.00133
 16 Pd    0.01751   -0.00465   -0.00799
 17 Pd   -0.00685    0.01510    0.00684
 18 Au   -0.03648   -0.01171    0.00709
 19 Pd   -0.02257    0.00410    0.02514
 20 Au   -0.01474    0.03548   -0.01074
 21 Pd    0.00923   -0.00277   -0.01569
 22 Pd   -0.00262   -0.04291   -0.04215
 23 Pd    0.01574   -0.03386   -0.00992
 24 Pd   -0.00761    0.03581   -0.01954
 25 Pd    0.01194    0.02678    0.02784
 26 Pd    0.02246   -0.02314   -0.00790
 27 Au    0.03135    0.01343    0.00447
 28 Pd   -0.01125    0.00570    0.01897
 29 Pd   -0.02469    0.02085   -0.02385
 30 Pd   -0.04222   -0.00145   -0.02628
 31 Pd    0.00331   -0.00481    0.03666
 32 Au    0.03246   -0.03500    0.03152
 33 Pd    0.00034    0.00156   -0.02707
 34 Au   -0.02253    0.00090    0.02068
 35 Pd   -0.00598    0.02176   -0.01678
 36 Pd   -0.01682    0.00150   -0.03129
 37 Au    0.00361   -0.02200   -0.04884
 38 Pd    0.00456   -0.01847    0.03591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.412325    0.058360   10.166628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132344    2.207601   10.165591    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615590    4.012433   10.755473    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793946    1.841935   10.920620    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236809    3.614920   11.623865    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468464    1.456247   11.631229    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952037    3.297601   12.540368    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164013    1.121858   12.552365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715240    2.918701   13.321214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880065    0.749535   13.378102    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369440    2.585861   14.137373    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558870    0.373315   14.147532    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076296    2.201843   14.989571    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266845    0.016375   14.952103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792884    1.819568   15.816688    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606257    4.031248   15.778502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475944    1.483552   16.591095    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289126    3.641349   16.593254    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248939    1.160782   17.565983    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031533    3.321095   17.540925    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.930903    0.743818   18.404656    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712820    2.934932   18.234771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575171    0.387631   19.062115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328755    2.562420   19.052058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893557    4.380941   10.106793    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682259    6.616145   10.094606    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.316390    6.265544   10.880388    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.979493    5.799817   11.565565    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780753    5.496149   12.506845    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484198    5.130582   13.323045    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.139625    4.746020   14.124061    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683423    6.600085   14.994556    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.897109    4.369510   14.985914    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371945    6.224493   15.777888    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074520    5.844414   16.615803    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815249    5.487276   17.530049    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484108    5.099811   18.230921    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.108960    4.730688   19.128240    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.869463    6.921557   19.030931    ( 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 08:39:28  -112.628595  -2.95
iter:   2 08:40:13  -118.873326  -2.28  -2.40
iter:   3 08:40:55  -112.630299  -2.78  -1.84
iter:   4 08:41:43  -112.328576  -3.51  -2.53
iter:   5 08:42:25  -112.303999  -4.17  -3.09
iter:   6 08:43:14  -112.304660c -5.10  -3.46
iter:   7 08:44:00  -112.304293c -5.18  -3.49
iter:   8 08:44:45  -112.301784c -5.28  -3.58
iter:   9 08:45:32  -112.301924c -5.87  -3.79
iter:  10 08:46:15  -112.301983c -6.09  -3.92
iter:  11 08:47:05  -112.302062c -6.00  -3.98
iter:  12 08:47:52  -112.301916c -6.43  -4.09c
iter:  13 08:48:37  -112.301772c -6.66  -4.23c
iter:  14 08:49:26  -112.301634c -6.76  -4.48c
iter:  15 08:50:10  -112.301843c -7.22  -4.62c
iter:  16 08:50:57  -112.301687c -7.41c -4.50c

Converged after 16 iterations.

Dipole moment: (-0.505112, -1.148034, 0.088733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.482924
Potential:      +26.533413
External:        +0.000000
XC:             +57.499534
Entropy (-ST):   -2.154542
Local:           -2.774439
--------------------------
Free energy:   -113.378958
Extrapolated:  -112.301687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39737    1.39146
  0   291     -0.37808    1.30683
  0   292     -0.36012    1.22341
  0   293     -0.32924    1.07273

  1   290     -0.37572    1.29612
  1   291     -0.34397    1.14549
  1   292     -0.33087    1.08080
  1   293     -0.31616    1.00747


Fermi level: -0.31467

No gap

Forces in eV/Ang:
  0 Pd    0.00763    0.00744   -0.01537
  1 Pd    0.00582    0.00494    0.00165
  2 Au    0.00070   -0.00009    0.00553
  3 Pd    0.00200    0.00135    0.01060
  4 Pd    0.00311    0.00130   -0.00214
  5 Pd    0.01207    0.00023   -0.00094
  6 Pd   -0.00150    0.00390    0.01609
  7 Pd    0.00616    0.00292   -0.01731
  8 Pd   -0.00039    0.00471    0.00509
  9 Pd    0.00494    0.01128    0.02677
 10 Pd   -0.00016   -0.00432   -0.01243
 11 Pd   -0.00473    0.01576   -0.01115
 12 Pd   -0.00438    0.00057    0.02565
 13 Au    0.00321    0.00366   -0.01577
 14 Pd    0.01298    0.00029    0.00299
 15 Pd    0.01392   -0.00565   -0.01623
 16 Pd    0.00013   -0.00113   -0.01194
 17 Pd   -0.02015    0.00488   -0.00579
 18 Au   -0.01849   -0.00287    0.01625
 19 Pd   -0.00844   -0.00660    0.02184
 20 Au   -0.01045    0.01475   -0.01079
 21 Pd    0.01188    0.00798   -0.00605
 22 Pd   -0.00609   -0.01861   -0.02850
 23 Pd   -0.00313   -0.01525    0.00044
 24 Pd    0.00460    0.02210   -0.00638
 25 Pd    0.00261    0.01548    0.02706
 26 Pd    0.01160   -0.01173   -0.00028
 27 Au    0.02211    0.01158    0.00495
 28 Pd    0.00455   -0.00483    0.00779
 29 Pd   -0.01408    0.00586   -0.00738
 30 Pd   -0.02332   -0.00254   -0.00591
 31 Pd    0.01445   -0.00300    0.00987
 32 Au    0.00552   -0.02588    0.01189
 33 Pd   -0.00711    0.00153   -0.03056
 34 Au   -0.01079   -0.00033    0.01704
 35 Pd   -0.00042   -0.00499    0.00004
 36 Pd   -0.01758   -0.00300   -0.01898
 37 Au    0.00223   -0.01665   -0.01502
 38 Pd    0.00458   -0.02093    0.01571

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.672    19.672   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.930    92.930   1.3% ||
Hamiltonian:                                21.304     0.079   0.0% |
 Atomic:                                     8.818     7.674   0.1% |
  XC Correction:                             1.144     1.144   0.0% |
 Calculate atomic Hamiltonians:              6.679     6.679   0.1% |
 Communicate:                                0.896     0.896   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.780     4.780   0.1% |
LCAO initialization:                        76.477     0.723   0.0% |
 LCAO eigensolver:                           9.681     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.539     0.539   0.0% |
  Potential matrix:                          8.988     8.988   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              63.717    63.717   0.9% |
 Set positions (LCAO WFS):                   2.356     0.503   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.182     1.182   0.0% |
  ST tci:                                    0.532     0.532   0.0% |
  mktci:                                     0.136     0.136   0.0% |
PWDescriptor:                                0.588     0.588   0.0% |
Redistribute:                                0.713     0.713   0.0% |
SCF-cycle:                                6758.276    91.566   1.3% ||
 Davidson:                                5784.288  1061.425  15.2% |-----|
  Apply H:                                 603.594   591.207   8.4% |--|
   HMM T:                                   12.387    12.387   0.2% |
  Subspace diag:                          1040.393     0.048   0.0% |
   calc_h_matrix:                          784.336   173.764   2.5% ||
    Apply H:                               610.572   596.412   8.5% |--|
     HMM T:                                 14.160    14.160   0.2% |
   diagonalize:                             20.001    20.001   0.3% |
   rotate_psi:                             236.009   236.009   3.4% ||
  calc. matrices:                         2208.672  1012.335  14.5% |-----|
   Apply H:                               1196.336  1172.039  16.7% |------|
    HMM T:                                  24.298    24.298   0.3% |
  diagonalize:                             454.524   454.524   6.5% |--|
  rotate_psi:                              415.680   415.680   5.9% |-|
 Density:                                  540.492     0.009   0.0% |
  Atomic density matrices:                   1.437     1.437   0.0% |
  Mix:                                     205.607   205.607   2.9% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          333.310   333.302   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              321.148     2.156   0.0% |
  Atomic:                                   38.579    16.099   0.2% |
   XC Correction:                           22.479    22.479   0.3% |
  Calculate atomic Hamiltonians:           151.719   151.719   2.2% ||
  Communicate:                               5.794     5.794   0.1% |
  Poisson:                                   1.263     1.263   0.0% |
  XC 3D grid:                              121.637   121.637   1.7% ||
 Orthonormalize:                            20.782     0.004   0.0% |
  calc_s_matrix:                             3.785     3.785   0.1% |
  inverse-cholesky:                          0.418     0.418   0.0% |
  projections:                              10.962    10.962   0.2% |
  rotate_psi_s:                              5.613     5.613   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.569    35.569   0.5% |
-------------------------------------------------------------------
Total:                                              7005.531 100.0%

Memory usage: 921.79 MiB
Date: Mon Mar 27 08:51:11 2023
