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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 01:30:47 2023
Arch:   x86_64
Pid:    65475
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 ...

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

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

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.74 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

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

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 01:32:49  -141.563808
iter:   2 01:33:27  -131.924719  -1.29  -1.20
iter:   3 01:34:18  -134.180508  -1.46  -1.27
iter:   4 01:35:00  -142.132966  -1.00  -1.27
iter:   5 01:35:39  -125.666644  -0.66  -1.29
iter:   6 01:36:22  -115.718841  -1.75  -1.68
iter:   7 01:37:09  -110.854026  -1.72  -1.77
iter:   8 01:37:55  -110.300773  -2.36  -1.82
iter:   9 01:38:30  -110.427029  -2.09  -1.91
iter:  10 01:39:03  -109.266621  -2.64  -2.00
iter:  11 01:39:34  -109.090079  -3.10  -2.11
iter:  12 01:40:06  -108.934527  -2.92  -2.17
iter:  13 01:40:40  -108.856579c -2.82  -2.26
iter:  14 01:41:18  -108.855182c -3.39  -2.36
iter:  15 01:41:53  -108.882688c -3.67  -2.40
iter:  16 01:42:29  -108.951210c -3.65  -2.43
iter:  17 01:43:05  -108.813484c -3.58  -2.40
iter:  18 01:43:39  -108.804876c -3.86  -2.59
iter:  19 01:44:15  -108.797589c -4.08  -2.69
iter:  20 01:44:50  -108.794072c -4.17  -2.79
iter:  21 01:45:29  -108.796429c -4.70  -2.90
iter:  22 01:46:25  -108.813067c -4.50  -2.95
iter:  23 01:46:59  -108.789902c -4.50  -2.89
iter:  24 01:47:36  -108.785867c -4.69  -3.10
iter:  25 01:48:13  -108.785752c -5.04  -3.36
iter:  26 01:48:50  -108.784792c -5.48  -3.43
iter:  27 01:49:34  -108.784503c -5.28  -3.58
iter:  28 01:50:15  -108.785645c -5.82  -3.74
iter:  29 01:50:49  -108.784026c -5.95  -3.56
iter:  30 01:51:31  -108.783885c -6.12  -3.94
iter:  31 01:52:26  -108.783857c -6.67  -4.19c
iter:  32 01:53:13  -108.783794c -6.77  -4.34c
iter:  33 01:53:56  -108.783777c -6.93  -4.43c
iter:  34 01:54:35  -108.783842c -7.25  -4.55c
iter:  35 01:55:10  -108.783768c -7.43c -4.45c

Converged after 35 iterations.

Dipole moment: (-0.302236, -0.520803, 0.066393) |e|*Ang

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

Kinetic:       -179.331919
Potential:      +19.042004
External:        +0.000000
XC:             +55.277965
Entropy (-ST):   -2.135101
Local:           -2.704267
--------------------------
Free energy:   -109.851318
Extrapolated:  -108.783768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56870    1.44788
  0   283     -0.53901    1.32174
  0   284     -0.52156    1.24149
  0   285     -0.48015    1.03925

  1   282     -0.54799    1.36140
  1   283     -0.53044    1.28282
  1   284     -0.50901    1.18155
  1   285     -0.48818    1.07928


Fermi level: -0.47229

No gap

Forces in eV/Ang:
  0 Au    0.07953    0.03262    0.16299
  1 Pd    0.02944    0.08727    0.32002
  2 Pd    0.08749    0.15664    0.09100
  3 Au    0.16238    0.06863   -0.58458
  4 Pd   -0.03707    0.01840   -0.15016
  5 Pd    0.02441    0.02770   -0.14930
  6 Pd   -0.30731    0.23661   -0.08399
  7 Pd   -0.21643    0.14745    0.03251
  8 Pd    0.33800    0.09423    0.06957
  9 Au    0.00872   -0.07025    0.04348
 10 Pd   -0.04358   -0.05249   -0.05731
 11 Pd    0.21882   -0.06729    0.11762
 12 Pd   -0.24297   -0.08140   -0.29051
 13 Pd   -0.25736    0.15562   -0.06036
 14 Pd    0.27813   -0.01841    0.08750
 15 Pd    0.06688   -0.14119   -0.00166
 16 Pd   -0.03397   -0.17990   -0.00899
 17 Au   -0.26473   -0.13973   -0.17155
 18 Pd   -0.10192   -0.21986    0.34028
 19 Au    0.34244   -0.15832    0.81388
 20 Pd    0.10611   -0.13617    0.09052
 21 Pd    0.15861   -0.10864   -0.00840
 22 Pd   -0.00561    0.16513   -0.27914
 23 Pd   -0.27863   -0.13257   -0.23348
 24 Pd   -0.05102   -0.02400    0.23182
 25 Pd    0.01752   -0.16910   -0.02639
 26 Pd    0.07347   -0.17604   -0.01197
 27 Pd   -0.19852   -0.13457   -0.11887
 28 Pd   -0.10549   -0.16938   -0.25185
 29 Pd    0.22305   -0.24560   -0.04577
 30 Pd   -0.14671    0.12043   -0.28771
 31 Au    0.03816    0.08250    0.22122
 32 Au   -0.04733   -0.02769   -0.23593
 33 Pd    0.13169    0.14832   -0.04547
 34 Pd    0.09546    0.53977    0.17409
 35 Pd    0.21595    0.08760    0.23166
 36 Pd   -0.24604    0.09789   -0.02452
 37 Au   -0.11208    0.19791    0.18585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287601    0.003262   10.085313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077424    2.206938   10.101016    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596148    4.045719   10.897339    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808805    1.838706   10.829781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275940    3.665525   11.692448    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487256    1.468244   11.692534    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941164    3.320978   12.518290    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155420    1.113851   12.529940    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723783    2.940371   13.352871    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896023    0.725713   13.350263    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377873    2.559331   14.159408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609282    0.359640   14.176901    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050183    2.190071   14.955313    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253911    0.015562   14.978328    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820380    1.830001   15.812339    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594087    4.015936   15.803423    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481418    1.447485   16.621915    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.253174    3.649712   16.605660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166871    1.077120   17.476068    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006139    3.281485   17.523427    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905762    0.719120   18.270317    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705844    2.920085   18.260424    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586838    0.382881   19.052576    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354368    2.551324   19.057141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864209    4.394023   10.092196    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665896    6.577724   10.066375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389578    6.210662   10.887042    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054628    5.848440   11.695577    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756179    5.478591   12.501504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507120    5.104600   13.341337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162392    4.774835   14.136368    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667959    6.602885   15.006487    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864579    4.393654   14.960771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395400    6.243098   15.799042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084026    5.915874   16.640224    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788322    5.504288   17.465205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460211    5.138949   18.258813    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.165856    4.782582   19.099074    ( 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 01:56:23  -114.434395  -1.44
iter:   2 01:57:04  -137.802601  -1.37  -1.85
iter:   3 01:57:44  -111.156063  -1.92  -1.49
iter:   4 01:58:24  -109.406953  -2.30  -2.08
iter:   5 01:59:04  -109.243574  -3.11  -2.37
iter:   6 01:59:46  -109.243416c -3.12  -2.44
iter:   7 02:00:31  -109.077782c -3.54  -2.44
iter:   8 02:01:12  -109.031239c -3.45  -2.67
iter:   9 02:01:51  -109.027138c -3.97  -2.92
iter:  10 02:02:31  -109.023443c -4.64  -3.03
iter:  11 02:03:12  -109.022242c -4.54  -3.11
iter:  12 02:03:59  -109.021173c -4.78  -3.24
iter:  13 02:04:36  -109.022343c -5.16  -3.35
iter:  14 02:05:12  -109.021137c -5.26  -3.35
iter:  15 02:05:48  -109.020398c -5.33  -3.50
iter:  16 02:06:19  -109.020430c -5.42  -3.74
iter:  17 02:07:00  -109.020229c -5.87  -3.83
iter:  18 02:07:29  -109.020146c -6.26  -3.92
iter:  19 02:08:01  -109.020129c -6.38  -3.98
iter:  20 02:08:32  -109.020137c -6.47  -4.06c
iter:  21 02:09:12  -109.020049c -6.65  -3.96
iter:  22 02:09:41  -109.020068c -6.85  -4.20c
iter:  23 02:10:14  -109.020065c -6.96  -4.32c
iter:  24 02:10:45  -109.020099c -7.10  -4.41c
iter:  25 02:11:27  -109.020101c -7.22  -4.55c
iter:  26 02:11:56  -109.020098c -7.41c -4.67c

Converged after 26 iterations.

Dipole moment: (-0.438802, -1.455921, 0.173895) |e|*Ang

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

Kinetic:       -187.094553
Potential:      +25.718259
External:        +0.000000
XC:             +56.146961
Entropy (-ST):   -2.132620
Local:           -2.724455
--------------------------
Free energy:   -110.086408
Extrapolated:  -109.020098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57320    1.43710
  0   283     -0.54431    1.31330
  0   284     -0.52619    1.22943
  0   285     -0.48311    1.01816

  1   282     -0.54866    1.33278
  1   283     -0.53115    1.25276
  1   284     -0.50733    1.13839
  1   285     -0.49080    1.05656


Fermi level: -0.47947

No gap

Forces in eV/Ang:
  0 Au    0.07878    0.01044    0.09741
  1 Pd    0.02970    0.02148    0.19566
  2 Pd    0.05409    0.04925    0.00049
  3 Au    0.09432   -0.03446   -0.16953
  4 Pd   -0.08368   -0.03889   -0.18730
  5 Pd   -0.07838    0.00311   -0.11624
  6 Pd   -0.01202   -0.05719   -0.02368
  7 Pd   -0.07885   -0.01528    0.01724
  8 Pd    0.01535   -0.08937   -0.09356
  9 Au    0.08613    0.04843   -0.09942
 10 Pd   -0.03187   -0.03214   -0.07829
 11 Pd   -0.01034    0.01314   -0.08484
 12 Pd   -0.01237    0.04481    0.09345
 13 Pd    0.02502   -0.01582   -0.02786
 14 Pd   -0.02216    0.06237   -0.01295
 15 Pd   -0.04975    0.02691   -0.01635
 16 Pd    0.03140   -0.02290   -0.08758
 17 Au    0.24861    0.03680    0.03673
 18 Pd    0.05182    0.02887    0.19452
 19 Au   -0.03490    0.05044    0.27088
 20 Pd    0.06686   -0.07480    0.11180
 21 Pd    0.11098   -0.02318    0.02946
 22 Pd   -0.04011    0.03837   -0.07328
 23 Pd   -0.12414   -0.00547   -0.14140
 24 Pd   -0.04050   -0.01244    0.05905
 25 Pd    0.07006   -0.01255    0.01162
 26 Pd    0.00051    0.03021   -0.03117
 27 Pd   -0.12471    0.00158   -0.13350
 28 Pd   -0.02371    0.04322   -0.00524
 29 Pd    0.02097    0.01515    0.03506
 30 Pd   -0.01591    0.03171    0.03083
 31 Au   -0.04264   -0.01523   -0.01069
 32 Au   -0.13750   -0.03320    0.13663
 33 Pd    0.04625   -0.06029   -0.04415
 34 Pd    0.11685   -0.09415    0.14233
 35 Pd    0.04033   -0.05542    0.08619
 36 Pd   -0.03623    0.04325   -0.00818
 37 Au   -0.18522    0.09704   -0.06739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.298448    0.005165   10.100089    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081502    2.211278   10.130539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604289    4.054753   10.899313    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823209    1.836141   10.797723    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265417    3.661386   11.667478    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478645    1.469189   11.675855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933288    3.319306   12.513763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141679    1.115180   12.532632    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732694    2.931952   13.343446    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906234    0.729871   13.339604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373245    2.554482   14.149086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612689    0.359751   14.169502    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043623    2.193572   14.960070    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251400    0.017001   14.973812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.823662    1.836875   15.812675    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589704    4.016093   15.801485    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484358    1.441027   16.611530    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276539    3.651052   16.606320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170756    1.075848   17.505886    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009293    3.284021   17.572116    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915783    0.707542   18.285240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722107    2.915097   18.263677    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582050    0.390828   19.038162    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334043    2.547893   19.035758    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858419    4.392070   10.103956    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674422    6.572699   10.067172    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391185    6.210468   10.883161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035924    5.845788   11.677530    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751195    5.480053   12.495586    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514262    5.101187   13.344454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157448    4.781064   14.133894    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663799    6.602850   15.009905    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847574    4.389206   14.971706    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403560    6.239205   15.792944    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099642    5.916289   16.660463    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797568    5.499682   17.480121    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450807    5.146048   18.257344    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.141930    4.798050   19.095146    ( 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 02:13:00  -110.480661  -2.05
iter:   2 02:13:43  -115.154025  -1.98  -2.13
iter:   3 02:14:20  -109.987173  -2.35  -1.86
iter:   4 02:14:54  -109.150450  -3.12  -2.28
iter:   5 02:15:25  -109.123864  -3.62  -2.80
iter:   6 02:15:55  -109.111786c -4.05  -2.86
iter:   7 02:16:26  -109.097866c -4.31  -3.00
iter:   8 02:16:59  -109.096342c -4.54  -3.20
iter:   9 02:17:31  -109.095790c -5.03  -3.32
iter:  10 02:18:03  -109.096739c -5.22  -3.43
iter:  11 02:18:38  -109.095141c -5.35  -3.42
iter:  12 02:19:12  -109.094833c -5.40  -3.62
iter:  13 02:19:46  -109.094761c -5.92  -3.80
iter:  14 02:20:21  -109.094787c -6.06  -3.85
iter:  15 02:20:53  -109.094536c -6.17  -3.93
iter:  16 02:21:32  -109.094503c -6.21  -4.02c
iter:  17 02:22:05  -109.094456c -6.62  -4.12c
iter:  18 02:22:34  -109.094433c -6.99  -4.21c
iter:  19 02:23:08  -109.094421c -7.05  -4.31c
iter:  20 02:23:48  -109.094422c -7.01  -4.43c
iter:  21 02:24:25  -109.094402c -7.25  -4.58c
iter:  22 02:25:04  -109.094426c -7.65c -4.63c

Converged after 22 iterations.

Dipole moment: (-0.680904, -1.775041, 0.211093) |e|*Ang

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

Kinetic:       -189.142049
Potential:      +27.359243
External:        +0.000000
XC:             +56.459234
Entropy (-ST):   -2.122676
Local:           -2.709515
--------------------------
Free energy:   -110.155764
Extrapolated:  -109.094426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57663    1.42924
  0   283     -0.54950    1.31249
  0   284     -0.53024    1.22320
  0   285     -0.48592    1.00540

  1   282     -0.55238    1.32543
  1   283     -0.53315    1.23697
  1   284     -0.50732    1.11197
  1   285     -0.49389    1.04524


Fermi level: -0.48484

No gap

Forces in eV/Ang:
  0 Au    0.07030    0.00291    0.01934
  1 Pd    0.03328   -0.02445    0.06564
  2 Pd   -0.00677    0.01646   -0.02102
  3 Au    0.04391   -0.02174   -0.08827
  4 Pd   -0.05726   -0.01751   -0.08685
  5 Pd   -0.04153   -0.00637   -0.09948
  6 Pd    0.03421   -0.03183    0.08488
  7 Pd   -0.00579   -0.03259    0.07181
  8 Pd   -0.08901    0.00398   -0.06678
  9 Au   -0.01190    0.04553   -0.02910
 10 Pd    0.00809    0.03213   -0.01415
 11 Pd   -0.03488    0.01158   -0.07499
 12 Pd    0.04379   -0.02694    0.08240
 13 Pd    0.05616   -0.05205    0.02060
 14 Pd   -0.09019    0.01095    0.01842
 15 Pd    0.02222    0.01502   -0.01677
 16 Pd    0.07653    0.01654   -0.11455
 17 Au    0.08397    0.01098   -0.00815
 18 Pd    0.07846    0.02576    0.09807
 19 Au    0.02388   -0.00818    0.16906
 20 Pd    0.01713    0.00380    0.01167
 21 Pd   -0.01515    0.00495   -0.01679
 22 Pd   -0.02192   -0.00806   -0.03245
 23 Pd   -0.02149    0.03241   -0.07495
 24 Pd   -0.00076    0.00003    0.00631
 25 Pd    0.04731    0.02224    0.01060
 26 Pd   -0.01859    0.03725   -0.05121
 27 Pd   -0.06167   -0.02169   -0.04198
 28 Pd   -0.01659    0.03436    0.08821
 29 Pd   -0.04182    0.05408    0.00963
 30 Pd    0.02021   -0.01426   -0.00907
 31 Au   -0.03256    0.00813   -0.02951
 32 Au   -0.03508   -0.01982    0.07876
 33 Pd   -0.00110   -0.04568   -0.03236
 34 Pd    0.08951   -0.06364    0.06862
 35 Pd   -0.00199   -0.05375    0.02869
 36 Pd    0.02838   -0.01410   -0.03379
 37 Au   -0.16945    0.07144   -0.01024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.316311    0.006983   10.112253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089378    2.210332   10.159356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607988    4.063867   10.897995    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839390    1.832405   10.759852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250575    3.656913   11.639642    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468258    1.468941   11.649435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930961    3.316845   12.524974    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131435    1.112491   12.546525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726607    2.930485   13.329109    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908721    0.738317   13.330752    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371960    2.557060   14.141359    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611612    0.360726   14.155384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044492    2.189219   14.971630    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255889    0.011170   14.974447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814030    1.841400   15.817318    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592651    4.016525   15.797772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498127    1.438278   16.587424    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296746    3.651324   16.602549    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184203    1.076271   17.540669    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.020038    3.281255   17.634446    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924647    0.701108   18.295034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728967    2.912112   18.262082    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576176    0.395430   19.022114    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317335    2.549882   19.010191    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855015    4.390865   10.113679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686409    6.571705   10.068910    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389850    6.213993   10.872587    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014312    5.838863   11.660792    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744592    5.483900   12.504160    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513668    5.105119   13.346719    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156489    4.783179   14.126815    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657063    6.605503   15.009783    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.833571    4.383492   14.986144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408919    6.232061   15.784110    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123070    5.914017   16.683538    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804551    5.489913   17.495007    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.447784    5.148213   18.250577    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.101064    4.819930   19.094606    ( 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 02:26:15  -109.871044  -2.06
iter:   2 02:26:56  -110.164973  -2.37  -2.25
iter:   3 02:27:35  -110.280949  -2.70  -2.26
iter:   4 02:28:27  -109.178285  -3.27  -2.18
iter:   5 02:29:12  -109.154515  -4.11  -2.87
iter:   6 02:29:51  -109.152195c -4.22  -3.03
iter:   7 02:30:34  -109.148310c -4.40  -3.09
iter:   8 02:31:25  -109.145335c -4.59  -3.20
iter:   9 02:32:04  -109.144905c -5.00  -3.36
iter:  10 02:32:46  -109.145702c -5.03  -3.50
iter:  11 02:33:45  -109.144276c -5.48  -3.49
iter:  12 02:34:50  -109.144118c -5.87  -3.74
iter:  13 02:35:45  -109.143882c -5.87  -3.84
iter:  14 02:36:31  -109.143836c -5.91  -3.99
iter:  15 02:37:09  -109.143797c -6.42  -4.22c
iter:  16 02:37:44  -109.143836c -6.68  -4.26c
iter:  17 02:38:23  -109.143849c -6.91  -4.25c
iter:  18 02:39:06  -109.143872c -7.05  -4.26c
iter:  19 02:39:50  -109.143905c -7.08  -4.42c
iter:  20 02:40:34  -109.143948c -7.37  -4.54c
iter:  21 02:41:20  -109.143931c -7.52c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.791232, -1.738675, 0.206336) |e|*Ang

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

Kinetic:       -190.958980
Potential:      +28.802627
External:        +0.000000
XC:             +56.762762
Entropy (-ST):   -2.108557
Local:           -2.696062
--------------------------
Free energy:   -110.198210
Extrapolated:  -109.143931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.58356    1.42039
  0   283     -0.55915    1.31502
  0   284     -0.53660    1.21016
  0   285     -0.49234    0.99203

  1   282     -0.55851    1.31214
  1   283     -0.53959    1.22442
  1   284     -0.51030    1.08165
  1   285     -0.50022    1.03144


Fermi level: -0.49393

No gap

Forces in eV/Ang:
  0 Au    0.04260   -0.00370   -0.02497
  1 Pd    0.03793   -0.03603   -0.01804
  2 Pd   -0.06100   -0.00374   -0.02942
  3 Au   -0.01995   -0.00138   -0.01362
  4 Pd   -0.00871   -0.01192    0.01828
  5 Pd    0.02499   -0.00484   -0.02824
  6 Pd    0.02573   -0.00311    0.05883
  7 Pd    0.00411   -0.01998    0.04840
  8 Pd   -0.06760    0.03288   -0.01404
  9 Au   -0.03276    0.01298   -0.00537
 10 Pd    0.00594    0.03738   -0.03521
 11 Pd   -0.02471    0.03519   -0.04257
 12 Pd    0.02716   -0.02377    0.08069
 13 Pd    0.00285   -0.04483    0.03891
 14 Pd   -0.02688   -0.02371    0.00934
 15 Pd    0.00326   -0.00826   -0.03116
 16 Pd    0.02384   -0.01026   -0.04927
 17 Au    0.05104    0.00576   -0.01653
 18 Pd    0.05645    0.02397    0.01514
 19 Au   -0.06112    0.03247    0.06884
 20 Pd   -0.02579    0.00249   -0.02972
 21 Pd   -0.03755    0.00537   -0.04031
 22 Pd    0.01524    0.00272   -0.03350
 23 Pd    0.05414    0.02514   -0.00130
 24 Pd    0.02827    0.00595    0.00683
 25 Pd    0.00960    0.02931    0.02001
 26 Pd   -0.03555    0.02689   -0.05000
 27 Pd    0.02469   -0.02244    0.01701
 28 Pd   -0.00921    0.01420    0.05523
 29 Pd   -0.05371    0.05077   -0.03987
 30 Pd    0.01819   -0.02829   -0.00622
 31 Au    0.00184   -0.03146    0.03143
 32 Au    0.04947   -0.01549    0.08932
 33 Pd    0.00971    0.01607   -0.02417
 34 Pd    0.00645   -0.02736    0.00830
 35 Pd   -0.00805   -0.01510   -0.02171
 36 Pd    0.00937   -0.03069   -0.04252
 37 Au   -0.05838    0.00817    0.03371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.327417    0.007238   10.114070    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096666    2.206250   10.168101    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602164    4.066989   10.894376    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842668    1.831243   10.744002    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244700    3.653866   11.632210    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468166    1.468458   11.637386    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931939    3.316285   12.534210    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127308    1.109868   12.556279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718581    2.933533   13.323071    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906421    0.742220   13.326779    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371703    2.561685   14.133512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609187    0.365380   14.146068    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046688    2.185464   14.984572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256209    0.004663   14.978884    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809632    1.840181   15.819802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593262    4.015197   15.792629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504508    1.434984   16.574359    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310330    3.651966   16.599236    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194738    1.078755   17.555120    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015655    3.284861   17.665653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924842    0.698090   18.295560    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728205    2.911200   18.256903    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576230    0.398303   19.011575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317290    2.552775   19.000972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857044    4.391050   10.118888    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691462    6.574188   10.071942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385329    6.217785   10.863218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009801    5.833735   11.656613    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741010    5.486350   12.511739    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508088    5.111491   13.342307    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157595    4.781112   14.123408    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655381    6.602162   15.014912    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.834549    4.379553   15.001834    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412812    6.232473   15.778094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131345    5.911395   16.692828    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806837    5.485432   17.498026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.446417    5.145906   18.243304    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.081070    4.828340   19.098824    ( 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 02:42:20  -109.310341  -2.64
iter:   2 02:43:02  -109.850150  -2.98  -2.61
iter:   3 02:43:42  -109.369943  -3.20  -2.31
iter:   4 02:44:22  -109.165508  -3.93  -2.54
iter:   5 02:45:10  -109.163733c -4.62  -3.24
iter:   6 02:45:57  -109.161376c -4.85  -3.31
iter:   7 02:46:43  -109.160855c -4.87  -3.44
iter:   8 02:47:31  -109.160366c -5.45  -3.60
iter:   9 02:48:21  -109.160292c -5.47  -3.74
iter:  10 02:49:04  -109.160434c -5.89  -3.92
iter:  11 02:49:53  -109.160297c -6.16  -3.84
iter:  12 02:50:35  -109.160243c -6.34  -4.02c
iter:  13 02:51:20  -109.160180c -6.38  -4.20c
iter:  14 02:52:00  -109.160124c -6.72  -4.40c
iter:  15 02:52:42  -109.160110c -6.99  -4.46c
iter:  16 02:53:24  -109.160084c -7.24  -4.52c
iter:  17 02:54:03  -109.160112c -7.43c -4.57c

Converged after 17 iterations.

Dipole moment: (-0.848642, -1.466152, 0.175776) |e|*Ang

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

Kinetic:       -191.487423
Potential:      +29.204619
External:        +0.000000
XC:             +56.853622
Entropy (-ST):   -2.102834
Local:           -2.679513
--------------------------
Free energy:   -110.211530
Extrapolated:  -109.160112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.58730    1.41823
  0   283     -0.56452    1.32003
  0   284     -0.53886    1.20060
  0   285     -0.49594    0.98875

  1   282     -0.56077    1.30308
  1   283     -0.54448    1.22741
  1   284     -0.51260    1.07194
  1   285     -0.50290    1.02358


Fermi level: -0.49819

No gap

Forces in eV/Ang:
  0 Au    0.02062   -0.00717   -0.02091
  1 Pd    0.01523   -0.01220   -0.02412
  2 Pd   -0.03798   -0.00979   -0.02128
  3 Au   -0.01197    0.00222    0.01734
  4 Pd    0.00875    0.00417    0.02436
  5 Pd    0.02081   -0.00287   -0.00648
  6 Pd    0.00511    0.00098    0.03023
  7 Pd    0.01107   -0.00412    0.01768
  8 Pd   -0.02506    0.02058   -0.01081
  9 Au   -0.03293    0.00419    0.02095
 10 Pd    0.00011    0.02444   -0.01415
 11 Pd   -0.00448    0.01495   -0.03823
 12 Pd    0.02083   -0.03233    0.03451
 13 Pd   -0.00895   -0.02354    0.02843
 14 Pd   -0.01040   -0.02533    0.00844
 15 Pd    0.04101   -0.02400   -0.02246
 16 Pd    0.02057    0.01777   -0.00477
 17 Au   -0.02415    0.00776   -0.01236
 18 Pd    0.00263   -0.00069   -0.00714
 19 Au   -0.03812    0.02698    0.03324
 20 Pd   -0.01281    0.00973   -0.01956
 21 Pd   -0.02149   -0.00386   -0.03685
 22 Pd    0.01605    0.01224   -0.02295
 23 Pd    0.04255    0.00646    0.00138
 24 Pd    0.01942    0.00754    0.00120
 25 Pd   -0.01216    0.01069    0.01073
 26 Pd   -0.00495    0.00075   -0.03056
 27 Pd    0.02220   -0.00407    0.01409
 28 Pd   -0.00919    0.00413    0.03457
 29 Pd   -0.01946    0.02861   -0.04367
 30 Pd    0.00546   -0.00919   -0.00823
 31 Au    0.01568   -0.01858    0.00994
 32 Au    0.02348   -0.02042    0.05007
 33 Pd    0.00752    0.00358   -0.02401
 34 Pd   -0.01570    0.00856   -0.00196
 35 Pd   -0.01316    0.00011   -0.00468
 36 Pd   -0.00325   -0.02173   -0.05192
 37 Au   -0.01285    0.00152    0.05119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.335932    0.006402   10.113110    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102066    2.203326   10.170796    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595180    4.067510   10.889888    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843751    1.830734   10.737676    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242611    3.652968   11.630241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470096    1.467897   11.629943    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932536    3.315714   12.542077    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126249    1.108235   12.562985    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712292    2.936763   13.317804    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901542    0.744978   13.327415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371185    2.566727   14.127555    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607755    0.369323   14.135565    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050387    2.179357   14.995396    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255154   -0.001414   14.984452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806144    1.836661   15.822071    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599670    4.011149   15.787102    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510751    1.436284   16.567441    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314137    3.653707   16.596323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199516    1.079550   17.562569    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.008666    3.290565   17.687297    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924131    0.697457   18.294405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726253    2.909802   18.249672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578071    0.401938   19.002837    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321627    2.554609   18.995335    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860104    4.392095   10.122008    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692444    6.576316   10.074774    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383169    6.219415   10.854592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009341    5.831083   11.655170    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737763    5.488283   12.519728    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503678    5.118159   13.334438    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158451    4.779579   14.120796    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656603    6.598207   15.018125    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.836327    4.374406   15.016658    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416097    6.232267   15.771448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133900    5.911275   16.698229    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806409    5.483058   17.500103    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.444711    5.142401   18.232328    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.068735    4.833486   19.107686    ( 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 02:55:20  -109.291443  -2.84
iter:   2 02:56:05  -111.264075  -2.79  -2.64
iter:   3 02:56:46  -109.195910  -3.16  -2.07
iter:   4 02:57:38  -109.171034  -4.05  -2.99
iter:   5 02:58:24  -109.170474c -4.79  -3.38
iter:   6 02:59:03  -109.169085c -4.91  -3.42
iter:   7 02:59:47  -109.169378c -5.06  -3.58
iter:   8 03:00:30  -109.168515c -5.71  -3.66
iter:   9 03:01:20  -109.168501c -5.61  -3.86
iter:  10 03:02:12  -109.168445c -6.03  -4.04c
iter:  11 03:03:01  -109.168461c -6.41  -4.03c
iter:  12 03:04:07  -109.168389c -6.56  -4.15c
iter:  13 03:04:59  -109.168333c -6.57  -4.36c
iter:  14 03:05:43  -109.168316c -7.06  -4.57c
iter:  15 03:06:24  -109.168330c -7.31  -4.60c
iter:  16 03:07:08  -109.168315c -7.50c -4.68c

Converged after 16 iterations.

Dipole moment: (-0.878560, -1.142659, 0.137830) |e|*Ang

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

Kinetic:       -191.798244
Potential:      +29.449594
External:        +0.000000
XC:             +56.910695
Entropy (-ST):   -2.099838
Local:           -2.680441
--------------------------
Free energy:   -110.218234
Extrapolated:  -109.168315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.58942    1.41760
  0   283     -0.56706    1.32123
  0   284     -0.53917    1.19119
  0   285     -0.49784    0.98689

  1   282     -0.56214    1.29898
  1   283     -0.54772    1.23199
  1   284     -0.51392    1.06720
  1   285     -0.50377    1.01652


Fermi level: -0.50046

No gap

Forces in eV/Ang:
  0 Au   -0.00241   -0.00376   -0.00803
  1 Pd    0.00306    0.00826   -0.00418
  2 Pd   -0.00495   -0.00629   -0.00724
  3 Au   -0.00635   -0.00246    0.03194
  4 Pd    0.01276    0.00799    0.01779
  5 Pd    0.01487    0.00131    0.00049
  6 Pd   -0.00873    0.00809    0.00998
  7 Pd   -0.00154    0.00733    0.00155
  8 Pd    0.00272    0.00822    0.00715
  9 Au   -0.00381   -0.00436    0.01404
 10 Pd    0.00982   -0.00125   -0.00581
 11 Pd    0.00922    0.00808   -0.00937
 12 Pd   -0.01464   -0.00933    0.01643
 13 Pd   -0.01098   -0.00326    0.01385
 14 Pd    0.01747   -0.01384    0.00230
 15 Pd    0.01012   -0.01468   -0.03172
 16 Pd   -0.00136    0.00223   -0.00460
 17 Au   -0.01142    0.00697   -0.00295
 18 Pd   -0.01242   -0.00911   -0.01809
 19 Au   -0.01834    0.00773    0.01302
 20 Pd   -0.00292    0.01329   -0.00982
 21 Pd   -0.00630   -0.00305   -0.02562
 22 Pd    0.00930    0.00210   -0.01270
 23 Pd    0.01597    0.00110    0.00728
 24 Pd    0.00397   -0.00126    0.01034
 25 Pd   -0.00778    0.00328    0.01231
 26 Pd    0.00387   -0.00548   -0.01053
 27 Pd    0.01678    0.00568    0.00693
 28 Pd   -0.01564   -0.00949    0.02121
 29 Pd    0.00828    0.00388   -0.03024
 30 Pd    0.00099   -0.00185    0.00004
 31 Au    0.00760   -0.02733    0.01294
 32 Au    0.00368   -0.01597    0.01203
 33 Pd    0.01477    0.01556   -0.02995
 34 Pd   -0.02920    0.01367    0.00405
 35 Pd   -0.00908    0.00375    0.00360
 36 Pd    0.00206   -0.00438   -0.03483
 37 Au    0.00113    0.00961    0.03772

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.450    18.450   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.962    82.962   1.4% ||
Hamiltonian:                                17.898     0.105   0.0% |
 Atomic:                                     5.984     4.963   0.1% |
  XC Correction:                             1.021     1.021   0.0% |
 Calculate atomic Hamiltonians:              6.681     6.681   0.1% |
 Communicate:                                0.074     0.074   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 4.988     4.988   0.1% |
LCAO initialization:                        64.116     0.379   0.0% |
 LCAO eigensolver:                           4.293     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.205     0.205   0.0% |
  Orbital Layouts:                           0.259     0.259   0.0% |
  Potential matrix:                          3.744     3.744   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              58.139    58.139   1.0% |
 Set positions (LCAO WFS):                   1.305     0.457   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.561     0.561   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.706     0.706   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5573.758   210.162   3.6% ||
 Davidson:                                4638.223   861.708  14.9% |-----|
  Apply H:                                 514.037   503.461   8.7% |--|
   HMM T:                                   10.576    10.576   0.2% |
  Subspace diag:                           813.610     0.035   0.0% |
   calc_h_matrix:                          618.877   126.130   2.2% ||
    Apply H:                               492.748   481.641   8.3% |--|
     HMM T:                                 11.107    11.107   0.2% |
   diagonalize:                             16.337    16.337   0.3% |
   rotate_psi:                             178.360   178.360   3.1% ||
  calc. matrices:                         1830.784   801.193  13.8% |-----|
   Apply H:                               1029.591  1007.960  17.4% |------|
    HMM T:                                  21.630    21.630   0.4% |
  diagonalize:                             275.696   275.696   4.8% |-|
  rotate_psi:                              342.389   342.389   5.9% |-|
 Density:                                  434.667     0.007   0.0% |
  Atomic density matrices:                   1.218     1.218   0.0% |
  Mix:                                     165.871   165.871   2.9% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          267.471   267.464   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              273.007     1.551   0.0% |
  Atomic:                                   52.853    33.171   0.6% |
   XC Correction:                           19.682    19.682   0.3% |
  Calculate atomic Hamiltonians:           121.972   121.972   2.1% ||
  Communicate:                               0.801     0.801   0.0% |
  Poisson:                                   0.980     0.980   0.0% |
  XC 3D grid:                               94.850    94.850   1.6% ||
 Orthonormalize:                            17.698     0.003   0.0% |
  calc_s_matrix:                             3.132     3.132   0.1% |
  inverse-cholesky:                          0.312     0.312   0.0% |
  projections:                               9.965     9.965   0.2% |
  rotate_psi_s:                              4.287     4.287   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.354    37.354   0.6% |
-------------------------------------------------------------------
Total:                                              5795.277 100.0%

Memory usage: 921.54 MiB
Date: Sat Mar 25 03:07:22 2023
