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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 03:02:07 2023
Arch:   x86_64
Pid:    40320
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.09 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   APd                         
              Pd             Au    Pd          
              Pd      Au     Au                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 Au     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 Au     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 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:04:14  -140.493961
iter:   2 03:05:04  -136.206412  -1.27  -1.21
iter:   3 03:05:55  -137.364078  -1.60  -1.24
iter:   4 03:06:45  -128.828875  -1.46  -1.24
iter:   5 03:07:35  -120.255460  -0.69  -1.30
iter:   6 03:08:26  -116.202419  -1.29  -1.60
iter:   7 03:09:17  -111.525715  -1.96  -1.80
iter:   8 03:10:08  -109.867085  -2.12  -1.84
iter:   9 03:10:58  -110.109687  -2.41  -1.92
iter:  10 03:11:49  -109.034895  -2.32  -1.96
iter:  11 03:12:40  -108.852905  -2.77  -2.10
iter:  12 03:13:31  -108.747170  -2.70  -2.16
iter:  13 03:14:22  -108.662733c -3.43  -2.25
iter:  14 03:15:14  -108.537888c -2.99  -2.31
iter:  15 03:16:06  -108.478022c -3.16  -2.40
iter:  16 03:16:58  -108.516689c -3.69  -2.59
iter:  17 03:17:51  -108.457600c -3.77  -2.55
iter:  18 03:18:43  -108.454858c -3.93  -2.73
iter:  19 03:19:37  -108.449303c -4.24  -2.81
iter:  20 03:20:29  -108.445572c -4.38  -2.85
iter:  21 03:21:21  -108.446391c -4.68  -2.92
iter:  22 03:22:14  -108.458063c -4.75  -2.99
iter:  23 03:23:07  -108.447767c -4.24  -2.93
iter:  24 03:23:59  -108.445387c -5.02  -3.11
iter:  25 03:24:52  -108.443703c -4.90  -3.27
iter:  26 03:25:43  -108.442469c -5.60  -3.60
iter:  27 03:26:37  -108.442268c -5.97  -3.92
iter:  28 03:27:29  -108.442101c -6.05  -3.96
iter:  29 03:28:22  -108.441719c -6.18  -4.13c
iter:  30 03:29:14  -108.441885c -6.97  -4.25c
iter:  31 03:30:06  -108.441804c -7.25  -4.30c
iter:  32 03:31:00  -108.441901c -6.95  -4.40c
iter:  33 03:31:51  -108.441808c -7.48c -4.49c

Converged after 33 iterations.

Dipole moment: (1.387171, 2.608818, -0.313329) |e|*Ang

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

Kinetic:       -178.017086
Potential:      +19.383329
External:        +0.000000
XC:             +53.945680
Entropy (-ST):   -2.093196
Local:           -2.707133
--------------------------
Free energy:   -109.488406
Extrapolated:  -108.441808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46402    1.41995
  0   283     -0.44404    1.33438
  0   284     -0.42115    1.22916
  0   285     -0.38718    1.06337

  1   282     -0.44646    1.34507
  1   283     -0.42508    1.24771
  1   284     -0.38662    1.06055
  1   285     -0.36009    0.92812


Fermi level: -0.37449

No gap

Forces in eV/Ang:
  0 Pd    0.29117    0.06920    0.59730
  1 Pd    0.19491   -0.11730    0.36394
  2 Pd   -0.25552   -0.04395    0.03477
  3 Pd   -0.08218    0.18639    0.07588
  4 Au    0.01486   -0.18644   -0.55160
  5 Pd   -0.05691   -0.01441   -0.21409
  6 Pd    0.08832   -0.00308    0.04157
  7 Pd   -0.03086   -0.12551   -0.04111
  8 Pd   -0.02601   -0.07636   -0.13891
  9 Pd   -0.12738    0.11509    0.15808
 10 Pd    0.00972   -0.26240   -0.01331
 11 Pd    0.14938    0.15619    0.03132
 12 Pd    0.02639   -0.21743   -0.36187
 13 Pd    0.07544    0.05267   -0.17091
 14 Pd   -0.10642   -0.04722   -0.21960
 15 Au   -0.46088   -0.26030   -0.31873
 16 Pd    0.07589   -0.05958    0.05898
 17 Au    0.19454   -0.59791    0.06406
 18 Pd    0.14486   -0.18430    0.21045
 19 Au    0.32949   -0.23852    0.76448
 20 Pd   -0.10676    0.05552    0.01733
 21 Pd   -0.01019   -0.24087    0.13759
 22 Pd    0.06010    0.28736   -0.01891
 23 Pd   -0.16173   -0.13301   -0.23747
 24 Pd    0.01644    0.01754    0.29579
 25 Pd   -0.16694    0.02848    0.06320
 26 Au    0.01940    0.11776   -0.49491
 27 Pd    0.11579    0.02637   -0.20449
 28 Pd   -0.05911    0.00266    0.02143
 29 Pd   -0.16015   -0.00890   -0.02664
 30 Pd    0.18908   -0.00955   -0.31339
 31 Pd   -0.25376    0.16792   -0.19245
 32 Pd    0.03637    0.04577   -0.40297
 33 Au   -0.05389    0.58511   -0.37459
 34 Au    0.51362    0.53977    0.45632
 35 Pd    0.03017    0.17509    0.09354
 36 Au   -0.26206    0.20893    0.93190
 37 Pd   -0.19772   -0.01096   -0.14537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308765    0.006920   10.128743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093970    2.186481   10.105408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561847    4.025659   10.891716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784349    1.850482   10.895827    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281133    3.645042   11.652304    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479124    1.464033   11.686056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980728    3.297009   12.530846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173978    1.086555   12.522578    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687382    2.923313   13.332023    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882413    0.744246   13.361722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383204    2.538341   14.163809    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602337    0.381988   14.168271    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077119    2.176468   14.948177    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287191    0.005267   14.967273    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781925    1.827121   15.781630    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.541311    4.004024   15.771716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492404    1.459516   16.628712    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299102    3.603895   16.629220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191550    1.080675   17.463085    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004844    3.273466   17.518488    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884475    0.738290   18.262998    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688964    2.906861   18.275024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593409    0.395105   19.078598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366059    2.551279   19.056743    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870955    4.398177   10.098593    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647450    6.597483   10.075334    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384171    6.240042   10.838748    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.086059    5.864534   11.687015    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760817    5.495795   12.528832    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468800    5.128270   13.343250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195972    4.761836   14.133801    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638768    6.611426   14.965119    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872949    4.401000   14.944067    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.376842    6.286777   15.766130    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.125841    5.915874   16.668446    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769745    5.513038   17.451393    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.458609    5.150053   18.354454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157291    4.761696   19.065952    ( 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 03:33:11  -127.058612  -1.20
iter:   2 03:34:03  -197.933707  -0.63  -1.57
iter:   3 03:34:55  -119.052293  -1.39  -1.22
iter:   4 03:35:48  -110.690484  -1.91  -1.79
iter:   5 03:36:41  -109.258094  -2.38  -2.13
iter:   6 03:37:34  -109.171009  -2.75  -2.32
iter:   7 03:38:27  -108.983017c -3.10  -2.33
iter:   8 03:39:20  -108.881353  -3.78  -2.49
iter:   9 03:40:12  -108.853445c -3.31  -2.60
iter:  10 03:41:05  -108.820399c -3.87  -2.75
iter:  11 03:41:57  -108.816280c -4.44  -2.91
iter:  12 03:42:50  -108.808985c -4.22  -2.99
iter:  13 03:43:43  -108.815012c -4.73  -3.21
iter:  14 03:44:35  -108.810938c -4.67  -3.18
iter:  15 03:45:29  -108.808982c -4.84  -3.24
iter:  16 03:46:23  -108.807888c -5.28  -3.47
iter:  17 03:47:15  -108.807860c -5.40  -3.64
iter:  18 03:48:08  -108.807667c -5.79  -3.72
iter:  19 03:49:02  -108.807460c -6.02  -3.82
iter:  20 03:49:54  -108.807234c -6.17  -3.90
iter:  21 03:50:47  -108.807567c -6.32  -3.99
iter:  22 03:51:40  -108.807024c -6.63  -3.99
iter:  23 03:52:33  -108.807096c -6.74  -4.11c
iter:  24 03:53:26  -108.807167c -6.81  -4.23c
iter:  25 03:54:19  -108.807077c -7.23  -4.30c
iter:  26 03:55:11  -108.807138c -7.33  -4.32c
iter:  27 03:56:04  -108.807154c -7.10  -4.41c
iter:  28 03:56:57  -108.807395c -7.27  -4.47c
iter:  29 03:57:50  -108.807185c -7.50c -4.38c

Converged after 29 iterations.

Dipole moment: (3.681194, 3.498448, -0.431185) |e|*Ang

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

Kinetic:       -186.820500
Potential:      +26.785880
External:        +0.000000
XC:             +55.006651
Entropy (-ST):   -2.089758
Local:           -2.734338
--------------------------
Free energy:   -109.852063
Extrapolated:  -108.807185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48212    1.42631
  0   283     -0.45930    1.32861
  0   284     -0.44010    1.24049
  0   285     -0.40174    1.05343

  1   282     -0.45770    1.32148
  1   283     -0.43372    1.21020
  1   284     -0.40223    1.05587
  1   285     -0.37674    0.92862


Fermi level: -0.39104

No gap

Forces in eV/Ang:
  0 Pd    0.16453    0.04082    0.28271
  1 Pd    0.18386   -0.07241    0.15481
  2 Pd   -0.05823    0.04378    0.00296
  3 Pd   -0.03329    0.04076    0.02952
  4 Au   -0.10323    0.02521   -0.29605
  5 Pd   -0.06259    0.01673   -0.14803
  6 Pd   -0.04158    0.00161    0.00817
  7 Pd   -0.03737    0.02456    0.05897
  8 Pd    0.02554   -0.09469   -0.17276
  9 Pd    0.05779   -0.06520   -0.06820
 10 Pd    0.03587    0.02209   -0.11758
 11 Pd    0.07122   -0.00381   -0.22286
 12 Pd    0.01349    0.06603   -0.02489
 13 Pd   -0.03427   -0.01617   -0.03438
 14 Pd   -0.19019    0.10630   -0.08636
 15 Au    0.13681    0.13809    0.18120
 16 Pd    0.04311    0.03346   -0.04673
 17 Au    0.07162    0.28106   -0.12754
 18 Pd    0.23258    0.00354    0.14447
 19 Au    0.07680    0.08750    0.26936
 20 Pd    0.00877   -0.13208    0.07123
 21 Pd    0.06945   -0.03991    0.03390
 22 Pd   -0.06212    0.04314    0.00869
 23 Pd   -0.10499   -0.05702   -0.07385
 24 Pd   -0.00567   -0.01960    0.12624
 25 Pd    0.03565   -0.02585    0.07642
 26 Au   -0.04079    0.01245   -0.19035
 27 Pd   -0.12444   -0.04789   -0.07994
 28 Pd    0.00832    0.02740   -0.01563
 29 Pd    0.07136   -0.01512   -0.14780
 30 Pd   -0.02145    0.01662    0.01193
 31 Pd   -0.09343   -0.00859   -0.01524
 32 Pd   -0.20360    0.00812    0.02683
 33 Au   -0.00496   -0.34379    0.15933
 34 Au    0.01723   -0.13891    0.19471
 35 Pd    0.17855   -0.04160    0.06249
 36 Au   -0.08636    0.09313    0.15380
 37 Pd   -0.19307   -0.00601   -0.16143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334238    0.013165   10.174877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119258    2.175535   10.131568    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549117    4.029479   10.892893    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778628    1.859576   10.900973    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269964    3.643316   11.605794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470745    1.465551   11.664303    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978234    3.297114   12.532771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169052    1.086241   12.528164    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689602    2.910874   13.309340    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885766    0.739766   13.357954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387448    2.534416   14.150349    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613933    0.385367   14.144137    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079269    2.178548   14.936581    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285201    0.004743   14.959269    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758085    1.837846   15.766632    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.545367    4.013110   15.784194    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499068    1.461803   16.624928    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311842    3.620728   16.616532    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221061    1.076582   17.484350    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.021451    3.277430   17.567202    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882854    0.724887   18.271377    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696473    2.896535   18.282162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587933    0.406924   19.079109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350390    2.541668   19.042707    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870722    4.396415   10.119901    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647367    6.595288   10.085411    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.380087    6.244302   10.805427    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074978    5.859827   11.673102    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760306    5.498921   12.527608    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472871    5.126364   13.326090    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198182    4.763460   14.127499    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622148    6.614557   14.958729    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851090    4.403022   14.937248    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374975    6.262625   15.774805    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.140278    5.913505   16.701314    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790427    5.512655   17.460653    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.442578    5.165547   18.394337    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130905    4.760757   19.044377    ( 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 03:59:09  -115.824686  -1.73
iter:   2 04:00:01  -152.503244  -1.09  -1.78
iter:   3 04:00:53  -114.334494  -1.74  -1.40
iter:   4 04:01:47  -109.811321  -2.27  -1.96
iter:   5 04:02:40  -109.093996  -2.83  -2.36
iter:   6 04:03:33  -109.050515  -3.51  -2.58
iter:   7 04:04:28  -108.959381c -3.42  -2.64
iter:   8 04:05:20  -108.941464c -4.44  -2.83
iter:   9 04:06:15  -108.936416c -4.03  -2.93
iter:  10 04:07:08  -108.930188c -4.36  -3.07
iter:  11 04:08:04  -108.930252c -4.95  -3.20
iter:  12 04:09:00  -108.943334c -4.54  -3.26
iter:  13 04:09:56  -108.926324c -4.98  -3.00
iter:  14 04:10:53  -108.926031c -5.33  -3.55
iter:  15 04:11:48  -108.925801c -5.58  -3.58
iter:  16 04:12:44  -108.925879c -5.81  -3.69
iter:  17 04:13:40  -108.925758c -5.89  -3.87
iter:  18 04:14:36  -108.925729c -6.11  -3.95
iter:  19 04:15:31  -108.925508c -6.40  -4.14c
iter:  20 04:16:26  -108.925601c -6.75  -4.33c
iter:  21 04:17:22  -108.925369c -6.88  -4.35c
iter:  22 04:18:18  -108.925461c -7.32  -4.38c
iter:  23 04:19:13  -108.925458c -7.39  -4.53c
iter:  24 04:20:09  -108.925566c -7.42c -4.61c

Converged after 24 iterations.

Dipole moment: (3.472425, 2.688530, -0.340655) |e|*Ang

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

Kinetic:       -188.654348
Potential:      +28.188284
External:        +0.000000
XC:             +55.276228
Entropy (-ST):   -2.079951
Local:           -2.695756
--------------------------
Free energy:   -109.965542
Extrapolated:  -108.925566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49119    1.42799
  0   283     -0.46631    1.32127
  0   284     -0.44849    1.23923
  0   285     -0.40913    1.04714

  1   282     -0.46239    1.30356
  1   283     -0.43954    1.19661
  1   284     -0.41126    1.05775
  1   285     -0.38695    0.93635


Fermi level: -0.39970

No gap

Forces in eV/Ang:
  0 Pd    0.07116    0.01771    0.06241
  1 Pd    0.10983   -0.04125    0.04139
  2 Pd    0.01377    0.05276   -0.05324
  3 Pd    0.02347   -0.03617   -0.02765
  4 Au   -0.06010    0.03430   -0.15519
  5 Pd   -0.02123    0.02014   -0.12149
  6 Pd   -0.08628    0.02465    0.04873
  7 Pd   -0.02331    0.08866    0.13115
  8 Pd    0.03929    0.04036    0.05404
  9 Pd    0.06099   -0.07759   -0.05605
 10 Pd   -0.00228    0.11383   -0.08536
 11 Pd   -0.03821   -0.05650   -0.04482
 12 Pd   -0.04701    0.06341    0.08159
 13 Pd   -0.07143   -0.00622    0.07711
 14 Pd    0.00327   -0.00804    0.01915
 15 Au    0.03829    0.02340    0.00737
 16 Pd    0.00972   -0.05283   -0.11323
 17 Au    0.05407    0.05878   -0.06836
 18 Pd    0.05711    0.10422    0.02781
 19 Au    0.01511    0.06140    0.12277
 20 Pd    0.08974   -0.05465    0.01244
 21 Pd    0.03980    0.00010   -0.02907
 22 Pd   -0.07389   -0.04746   -0.01309
 23 Pd   -0.01372    0.00966   -0.09222
 24 Pd   -0.01857   -0.01329    0.03857
 25 Pd    0.10212   -0.04568    0.05540
 26 Au   -0.02361   -0.01871   -0.12277
 27 Pd   -0.15368   -0.07396    0.01226
 28 Pd   -0.01395    0.00222    0.04689
 29 Pd    0.07693   -0.00613   -0.06035
 30 Pd   -0.08824    0.03441   -0.05275
 31 Pd    0.02850   -0.06400    0.00038
 32 Pd   -0.03511   -0.00193    0.11242
 33 Au    0.01993   -0.04822    0.00650
 34 Au    0.03978   -0.00115    0.02602
 35 Pd    0.07897   -0.08231    0.03620
 36 Au   -0.02804    0.00267    0.09742
 37 Pd   -0.17635   -0.01671   -0.02099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357473    0.018877   10.208005    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147023    2.164075   10.151507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.543513    4.038157   10.885935    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778994    1.859771   10.899709    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257112    3.645636   11.559459    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463846    1.468912   11.635963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965643    3.300723   12.541080    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163441    1.097710   12.549004    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695902    2.911232   13.307134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894556    0.727986   13.350065    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388826    2.546700   14.132629    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614371    0.380096   14.128793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073498    2.186225   14.940158    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274830    0.004213   14.965641    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748376    1.840213   15.761351    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.547451    4.017117   15.786501    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503842    1.454291   16.607587    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.326701    3.629142   16.602438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242166    1.088252   17.498771    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.033555    3.285294   17.611963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894192    0.712432   18.276556    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705023    2.890003   18.282120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575715    0.407606   19.077181    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340683    2.537987   19.021310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868099    4.393997   10.136846    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660436    6.588092   10.098018    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.375303    6.244469   10.769445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049584    5.847520   11.667389    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757425    5.500458   12.534236    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483905    5.124648   13.310480    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188188    4.769001   14.113968    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.617245    6.608223   14.954258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838083    4.404007   14.946689    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.376592    6.252845   15.774934    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.157185    5.918354   16.722556    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810130    5.502395   17.470475    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.429539    5.174090   18.433884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.092969    4.757839   19.031550    ( 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 04:21:31  -110.914169  -1.94
iter:   2 04:22:26  -124.898103  -1.66  -2.06
iter:   3 04:23:21  -110.762550  -2.18  -1.65
iter:   4 04:24:16  -109.162056  -2.72  -2.17
iter:   5 04:25:10  -109.019339  -3.28  -2.62
iter:   6 04:26:06  -109.024685c -3.86  -2.86
iter:   7 04:27:00  -108.996105c -4.33  -2.86
iter:   8 04:27:55  -108.989907c -4.08  -3.04
iter:   9 04:28:50  -108.990386c -4.77  -3.23
iter:  10 04:29:44  -108.987276c -5.13  -3.28
iter:  11 04:30:39  -108.987051c -5.05  -3.43
iter:  12 04:31:33  -108.986015c -5.27  -3.58
iter:  13 04:32:28  -108.985936c -5.69  -3.74
iter:  14 04:33:23  -108.986306c -5.97  -3.75
iter:  15 04:34:17  -108.986057c -6.05  -3.88
iter:  16 04:35:12  -108.985837c -6.26  -3.98
iter:  17 04:36:06  -108.986225c -6.29  -4.03c
iter:  18 04:37:01  -108.985994c -6.51  -4.12c
iter:  19 04:37:56  -108.985935c -6.83  -4.31c
iter:  20 04:38:51  -108.985979c -7.08  -4.43c
iter:  21 04:39:45  -108.985865c -7.18  -4.43c
iter:  22 04:40:39  -108.985852c -7.48c -4.63c

Converged after 22 iterations.

Dipole moment: (2.569162, 2.160753, -0.282488) |e|*Ang

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

Kinetic:       -189.857861
Potential:      +29.068729
External:        +0.000000
XC:             +55.520520
Entropy (-ST):   -2.067873
Local:           -2.683304
--------------------------
Free energy:   -110.019788
Extrapolated:  -108.985852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50252    1.42526
  0   283     -0.47569    1.30947
  0   284     -0.45784    1.22669
  0   285     -0.42007    1.04185

  1   282     -0.47291    1.29682
  1   283     -0.44983    1.18837
  1   284     -0.42429    1.06288
  1   285     -0.39892    0.93619


Fermi level: -0.41170

No gap

Forces in eV/Ang:
  0 Pd    0.02963   -0.00342   -0.02258
  1 Pd    0.01156   -0.03274   -0.01507
  2 Pd    0.00571    0.00231   -0.05148
  3 Pd    0.07142   -0.00766   -0.00159
  4 Au   -0.00769   -0.03405   -0.08472
  5 Pd    0.00551    0.00694   -0.03924
  6 Pd   -0.01471    0.00031    0.06990
  7 Pd   -0.01399    0.02352    0.08227
  8 Pd   -0.01973    0.05627    0.05670
  9 Pd    0.00949    0.01659    0.00720
 10 Pd   -0.04653    0.07193   -0.04756
 11 Pd   -0.05326    0.01152   -0.03723
 12 Pd    0.01593   -0.01703    0.09803
 13 Pd   -0.02945    0.00369    0.05644
 14 Pd    0.03642   -0.03419    0.05453
 15 Au    0.05042   -0.02592   -0.01744
 16 Pd   -0.00355   -0.01125   -0.08085
 17 Au   -0.02462    0.00214   -0.02641
 18 Pd    0.00048    0.05287   -0.01468
 19 Au   -0.02061    0.02634    0.03857
 20 Pd    0.05081    0.02167   -0.03095
 21 Pd    0.02434    0.00439   -0.05547
 22 Pd   -0.01479   -0.06713   -0.02764
 23 Pd    0.02330   -0.00413   -0.07073
 24 Pd   -0.01753    0.00695    0.00609
 25 Pd    0.02199   -0.02097    0.02249
 26 Au    0.04733   -0.01714   -0.07525
 27 Pd   -0.04606    0.00746    0.01870
 28 Pd   -0.06716   -0.00780    0.05338
 29 Pd    0.02129    0.00830   -0.02637
 30 Pd   -0.05325    0.01566   -0.01551
 31 Pd    0.05120   -0.02234    0.02190
 32 Pd    0.01474   -0.01464    0.11241
 33 Au    0.02040    0.01935   -0.01479
 34 Au    0.02197    0.04288   -0.00590
 35 Pd   -0.01191   -0.01892    0.00829
 36 Au   -0.02720   -0.04803    0.00586
 37 Pd   -0.06167   -0.01299    0.05643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371549    0.020832   10.220887    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.159464    2.154903   10.158770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540599    4.041053   10.877419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787994    1.860510   10.900184    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251202    3.640929   11.528587    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461548    1.470890   11.620134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960415    3.301583   12.553088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159334    1.103394   12.566112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694910    2.916910   13.310423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898335    0.726987   13.348773    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383380    2.558594   14.119622    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609195    0.381267   14.115885    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074857    2.185746   14.952333    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268109    0.004558   14.973396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.746981    1.837831   15.764969    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.555351    4.015802   15.786560    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505652    1.451416   16.591788    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.328970    3.633863   16.593394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252299    1.097369   17.503873    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.036570    3.291253   17.636578    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903448    0.710354   18.274879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711662    2.887141   18.275722    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570003    0.400686   19.072960    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338870    2.534772   19.003972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865032    4.394132   10.145489    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666270    6.583189   10.105811    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.380157    6.242957   10.744596    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035614    5.845017   11.666098    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747242    5.500267   12.542978    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489938    5.125083   13.300237    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179054    4.772705   14.107433    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.620165    6.604379   14.955046    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833384    4.402570   14.963000    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379432    6.249513   15.774159    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.166981    5.925422   16.732662    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816550    5.497536   17.475539    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.419774    5.172185   18.451309    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071057    4.755196   19.032643    ( 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 04:42:00  -109.106580  -2.41
iter:   2 04:42:54  -109.188880  -3.09  -2.68
iter:   3 04:43:49  -109.190995c -3.43  -2.63
iter:   4 04:44:43  -109.016963c -3.91  -2.53
iter:   5 04:45:37  -109.011233c -4.47  -3.13
iter:   6 04:46:31  -109.008953c -4.53  -3.21
iter:   7 04:47:25  -109.008267c -4.73  -3.32
iter:   8 04:48:21  -109.007930c -5.19  -3.48
iter:   9 04:49:14  -109.007292c -5.19  -3.58
iter:  10 04:50:08  -109.009748c -5.42  -3.78
iter:  11 04:51:02  -109.007370c -5.76  -3.57
iter:  12 04:51:55  -109.007420c -6.17  -3.95
iter:  13 04:52:49  -109.007407c -6.15  -4.02c
iter:  14 04:53:43  -109.007211c -6.29  -4.21c
iter:  15 04:54:37  -109.007285c -6.73  -4.28c
iter:  16 04:55:31  -109.007405c -6.97  -4.38c
iter:  17 04:56:26  -109.007200c -7.08  -4.36c
iter:  18 04:57:11  -109.007255c -7.18  -4.42c
iter:  19 04:58:02  -109.007267c -7.39  -4.64c
iter:  20 04:59:01  -109.007261c -7.69c -4.79c

Converged after 20 iterations.

Dipole moment: (2.194460, 2.094130, -0.274614) |e|*Ang

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

Kinetic:       -190.783180
Potential:      +29.803966
External:        +0.000000
XC:             +55.681092
Entropy (-ST):   -2.061575
Local:           -2.678352
--------------------------
Free energy:   -110.038049
Extrapolated:  -109.007261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50962    1.42712
  0   283     -0.48130    1.30476
  0   284     -0.46214    1.21554
  0   285     -0.42576    1.03706

  1   282     -0.47844    1.29174
  1   283     -0.45553    1.18380
  1   284     -0.43144    1.06539
  1   285     -0.40574    0.93708


Fermi level: -0.41834

No gap

Forces in eV/Ang:
  0 Pd    0.00008   -0.00987   -0.03645
  1 Pd   -0.00071   -0.02007   -0.00557
  2 Pd    0.00443   -0.00018   -0.01549
  3 Pd    0.03123    0.00582    0.01234
  4 Au    0.03040   -0.03263   -0.02855
  5 Pd    0.02259    0.00286    0.00625
  6 Pd   -0.00736   -0.01053    0.03557
  7 Pd    0.00234   -0.00453    0.01983
  8 Pd   -0.03723    0.05541    0.02987
  9 Pd   -0.01480    0.01741    0.01160
 10 Pd   -0.01129    0.01310   -0.02753
 11 Pd   -0.03642    0.03237   -0.01944
 12 Pd    0.00400   -0.02268    0.06450
 13 Pd   -0.00598    0.00279    0.02283
 14 Pd    0.04366   -0.01528    0.03721
 15 Au    0.00306   -0.00417   -0.02931
 16 Pd   -0.00900   -0.00912   -0.03621
 17 Au   -0.00315   -0.00220    0.00960
 18 Pd   -0.01578    0.01210   -0.02482
 19 Au   -0.04335    0.02063    0.00554
 20 Pd    0.00550    0.02371   -0.02204
 21 Pd    0.00095   -0.00711   -0.03804
 22 Pd    0.01528   -0.04375   -0.02531
 23 Pd    0.02827   -0.02667   -0.03415
 24 Pd   -0.02062   -0.00194    0.00871
 25 Pd    0.00002    0.00512    0.02750
 26 Au    0.03662   -0.02304   -0.03653
 27 Pd    0.01548    0.01949    0.01917
 28 Pd   -0.03854   -0.00546    0.03976
 29 Pd   -0.02281    0.02938   -0.04012
 30 Pd    0.00210   -0.00992   -0.00172
 31 Pd    0.03130   -0.02392    0.01810
 32 Pd    0.02414   -0.00900    0.07594
 33 Au    0.02488    0.03437   -0.03379
 34 Au   -0.01736    0.02630    0.00749
 35 Pd   -0.02569    0.02234   -0.00938
 36 Au   -0.02597   -0.02981   -0.02960
 37 Pd    0.01105   -0.01163    0.04470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377138    0.020421   10.221989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164978    2.148759   10.161558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540035    4.042533   10.872682    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794582    1.861641   10.902114    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252729    3.635511   11.512850    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463488    1.472092   11.614764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957034    3.300508   12.561651    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158131    1.105050   12.574767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689867    2.925766   13.314471    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898094    0.728087   13.349141    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380696    2.564448   14.110758    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603034    0.385750   14.107684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075497    2.183371   14.964909    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264733    0.004879   14.978875    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751282    1.835851   15.770543    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559019    4.016115   15.783818    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505285    1.449211   16.581374    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.330209    3.637303   16.590917    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255028    1.102189   17.503110    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.032017    3.296827   17.647063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907311    0.711698   18.272013    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714353    2.884983   18.268787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569662    0.392789   19.068245    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341410    2.529710   18.993299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861126    4.393622   10.150376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668801    6.582119   10.112805    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386074    6.239282   10.730387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032089    5.846179   11.667873    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739128    5.499686   12.551109    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489342    5.129214   13.290210    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176248    4.772628   14.105095    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.624726    6.599465   14.957629    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833699    4.400995   14.978911    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.383801    6.250582   15.770357    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.167617    5.929997   16.738267    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816625    5.498564   17.476314    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.412572    5.168329   18.453877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.064037    4.752682   19.037733    ( 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 05:00:23  -109.158765  -2.79
iter:   2 05:01:20  -111.679471  -2.65  -2.58
iter:   3 05:02:15  -109.072332  -3.10  -2.02
iter:   4 05:03:12  -109.020385  -3.96  -2.89
iter:   5 05:04:07  -109.017743c -4.61  -3.31
iter:   6 05:05:03  -109.017442c -4.94  -3.35
iter:   7 05:05:58  -109.016652c -5.05  -3.55
iter:   8 05:06:54  -109.016572c -5.57  -3.66
iter:   9 05:07:51  -109.017170c -5.67  -3.86
iter:  10 05:08:46  -109.016299c -6.03  -3.82
iter:  11 05:09:42  -109.016637c -6.04  -3.99
iter:  12 05:10:38  -109.016356c -6.36  -4.06c
iter:  13 05:11:33  -109.016460c -6.81  -4.28c
iter:  14 05:12:30  -109.016198c -6.61  -4.28c
iter:  15 05:13:25  -109.016215c -6.94  -4.39c
iter:  16 05:14:21  -109.016316c -7.18  -4.56c
iter:  17 05:15:17  -109.016229c -7.54c -4.73c

Converged after 17 iterations.

Dipole moment: (1.947807, 2.189254, -0.284685) |e|*Ang

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

Kinetic:       -190.799092
Potential:      +29.778829
External:        +0.000000
XC:             +55.709255
Entropy (-ST):   -2.059494
Local:           -2.675473
--------------------------
Free energy:   -110.045976
Extrapolated:  -109.016229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51229    1.43045
  0   283     -0.48304    1.30421
  0   284     -0.46272    1.20943
  0   285     -0.42672    1.03256

  1   282     -0.48026    1.29158
  1   283     -0.45743    1.18402
  1   284     -0.43302    1.06399
  1   285     -0.40753    0.93670


Fermi level: -0.42020

No gap

Forces in eV/Ang:
  0 Pd   -0.01002   -0.00873   -0.01467
  1 Pd    0.00761   -0.01541    0.00060
  2 Pd    0.00153   -0.00246    0.00456
  3 Pd    0.00779    0.00410    0.02495
  4 Au    0.02794   -0.00248   -0.00022
  5 Pd    0.01083   -0.00119    0.01553
  6 Pd   -0.00084   -0.01150    0.02072
  7 Pd    0.00738   -0.01931   -0.00952
  8 Pd   -0.02482    0.02337    0.00127
  9 Pd   -0.01429    0.01654    0.01727
 10 Pd    0.00296   -0.00084   -0.00381
 11 Pd   -0.00979    0.02500   -0.01672
 12 Pd    0.00985   -0.02185    0.02081
 13 Pd    0.00228   -0.00461    0.00426
 14 Pd    0.00816    0.00180    0.00641
 15 Au    0.01034    0.00684   -0.02101
 16 Pd    0.00559    0.01832   -0.01358
 17 Au   -0.02110   -0.00048    0.01222
 18 Pd   -0.01306   -0.01803   -0.01503
 19 Au   -0.00597   -0.00107    0.00473
 20 Pd   -0.01358    0.01411   -0.01020
 21 Pd   -0.01301   -0.01344   -0.01376
 22 Pd    0.00599   -0.00756   -0.00772
 23 Pd    0.01141   -0.02993   -0.01076
 24 Pd   -0.01157   -0.00344    0.01964
 25 Pd   -0.00517    0.00568    0.02984
 26 Au    0.02258   -0.00846   -0.01617
 27 Pd    0.02760    0.01914    0.01121
 28 Pd   -0.01864   -0.00319    0.01971
 29 Pd   -0.00930    0.02007   -0.03155
 30 Pd    0.01407   -0.00762   -0.00378
 31 Pd    0.00974    0.00199    0.00550
 32 Pd   -0.00458   -0.00450    0.03005
 33 Au    0.00552    0.00917   -0.04016
 34 Au   -0.01229    0.01527    0.01023
 35 Pd   -0.02245    0.02842   -0.00132
 36 Au    0.00102   -0.01545   -0.03542
 37 Pd    0.01016   -0.00590    0.03816

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.793    18.793   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.563    97.563   1.2% |
Hamiltonian:                                16.638     0.072   0.0% |
 Atomic:                                     4.262     3.137   0.0% |
  XC Correction:                             1.125     1.125   0.0% |
 Calculate atomic Hamiltonians:              7.261     7.261   0.1% |
 Communicate:                                0.209     0.209   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.774     4.774   0.1% |
LCAO initialization:                        62.921     0.490   0.0% |
 LCAO eigensolver:                           5.789     0.001   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.349     0.349   0.0% |
  Potential matrix:                          5.323     5.323   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              55.040    55.040   0.7% |
 Set positions (LCAO WFS):                   1.601     0.349   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.793     0.793   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.466     0.466   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7771.281   504.545   6.3% |--|
 Davidson:                                6392.779  1389.288  17.4% |------|
  Apply H:                                 520.984   510.699   6.4% |--|
   HMM T:                                   10.285    10.285   0.1% |
  Subspace diag:                          1066.562     0.045   0.0% |
   calc_h_matrix:                          732.336   206.024   2.6% ||
    Apply H:                               526.312   515.539   6.4% |--|
     HMM T:                                 10.773    10.773   0.1% |
   diagonalize:                             17.895    17.895   0.2% |
   rotate_psi:                             316.286   316.286   4.0% |-|
  calc. matrices:                         2338.316  1291.164  16.1% |-----|
   Apply H:                               1047.153  1026.284  12.8% |----|
    HMM T:                                  20.869    20.869   0.3% |
  diagonalize:                             460.824   460.824   5.8% |-|
  rotate_psi:                              616.804   616.804   7.7% |--|
 Density:                                  485.189     0.008   0.0% |
  Atomic density matrices:                   1.617     1.617   0.0% |
  Mix:                                     188.483   188.483   2.4% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          294.947   294.939   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              364.086     1.619   0.0% |
  Atomic:                                   82.855    57.166   0.7% |
   XC Correction:                           25.689    25.689   0.3% |
  Calculate atomic Hamiltonians:           162.906   162.906   2.0% ||
  Communicate:                               3.574     3.574   0.0% |
  Poisson:                                   1.231     1.231   0.0% |
  XC 3D grid:                              111.901   111.901   1.4% ||
 Orthonormalize:                            24.683     0.003   0.0% |
  calc_s_matrix:                             4.304     4.304   0.1% |
  inverse-cholesky:                          0.318     0.318   0.0% |
  projections:                              13.405    13.405   0.2% |
  rotate_psi_s:                              6.654     6.654   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.499    38.499   0.5% |
-------------------------------------------------------------------
Total:                                              8006.196 100.0%

Memory usage: 897.99 MiB
Date: Mon Mar 27 05:15:34 2023
