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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 07:45:16 2023
Arch:   x86_64
Pid:    1172
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.37 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Au     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 Au     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 Au     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:47:58  -142.901081
iter:   2 07:48:42  -138.669137  -1.34  -1.21
iter:   3 07:49:26  -147.905432  -1.50  -1.25
iter:   4 07:50:11  -129.797545  -1.39  -1.21
iter:   5 07:50:56  -121.991175  -0.67  -1.33
iter:   6 07:51:39  -117.202271  -1.57  -1.67
iter:   7 07:52:23  -114.445718  -2.22  -1.81
iter:   8 07:53:05  -113.630920  -2.00  -1.83
iter:   9 07:53:48  -113.163862  -2.53  -1.88
iter:  10 07:54:28  -111.379817  -2.21  -1.89
iter:  11 07:55:06  -111.485204  -2.62  -2.05
iter:  12 07:55:41  -111.273441c -2.66  -2.13
iter:  13 07:56:22  -111.295063c -3.51  -2.28
iter:  14 07:57:06  -111.075010c -3.15  -2.29
iter:  15 07:57:50  -111.104210c -3.16  -2.42
iter:  16 07:58:34  -111.011482c -3.25  -2.46
iter:  17 07:59:18  -110.946362c -3.84  -2.68
iter:  18 08:00:01  -110.919669c -3.98  -2.80
iter:  19 08:00:45  -110.920764c -4.24  -3.03
iter:  20 08:01:29  -110.916876c -4.70  -3.12
iter:  21 08:02:14  -110.918703c -5.09  -3.17
iter:  22 08:02:59  -110.917616c -5.13  -3.26
iter:  23 08:03:44  -110.917343c -5.04  -3.28
iter:  24 08:04:28  -110.917176c -5.53  -3.51
iter:  25 08:05:12  -110.916975c -6.03  -3.66
iter:  26 08:05:51  -110.917010c -5.88  -3.73
iter:  27 08:06:32  -110.916633c -5.98  -3.88
iter:  28 08:07:17  -110.917427c -6.66  -4.08c
iter:  29 08:07:58  -110.916803c -6.66  -3.95
iter:  30 08:08:37  -110.916728c -6.92  -4.25c
iter:  31 08:09:19  -110.916700c -6.89  -4.33c
iter:  32 08:09:59  -110.916636c -7.03  -4.34c
iter:  33 08:10:41  -110.916653c -7.44c -4.48c

Converged after 33 iterations.

Dipole moment: (1.898798, 0.611807, -0.070863) |e|*Ang

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

Kinetic:       -172.517019
Potential:      +11.313415
External:        +0.000000
XC:             +54.188377
Entropy (-ST):   -2.134180
Local:           -2.834335
--------------------------
Free energy:   -111.983742
Extrapolated:  -110.916653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35446    1.45289
  0   291     -0.31820    1.29775
  0   292     -0.27806    1.10595
  0   293     -0.25731    1.00258

  1   290     -0.32601    1.33290
  1   291     -0.31414    1.27912
  1   292     -0.29444    1.18607
  1   293     -0.25745    1.00328


Fermi level: -0.25679

No gap

Forces in eV/Ang:
  0 Pd    0.25892    0.06914    0.60794
  1 Pd    0.09691   -0.02347    0.47619
  2 Pd    0.03766    0.13113   -0.07094
  3 Pd   -0.07713    0.01516   -0.02621
  4 Pd    0.00785    0.07375   -0.40312
  5 Pd    0.03730   -0.15785   -0.44360
  6 Pd   -0.21092    0.02640   -0.42878
  7 Pd   -0.01748   -0.12547   -0.36187
  8 Au   -0.01367   -0.10252   -0.22608
  9 Pd   -0.02350   -0.22299   -0.10531
 10 Au   -0.07961   -0.11160   -0.20356
 11 Pd    0.01746   -0.24025   -0.06887
 12 Au    0.27246   -0.27762   -0.29841
 13 Pd   -0.15272   -0.23175   -0.21935
 14 Pd    0.07865   -0.09724    0.18843
 15 Pd   -0.08655   -0.06259    0.13719
 16 Pd   -0.20135   -0.01860    0.10223
 17 Au   -0.03344    0.16305    0.47654
 18 Au    0.10614    0.07045    0.71036
 19 Pd    0.23973   -0.01424    0.56582
 20 Pd    0.21928    0.14665    0.13572
 21 Pd    0.03046   -0.18556   -0.02118
 22 Pd    0.05206    0.07007    0.03835
 23 Pd   -0.14747    0.00745   -0.03065
 24 Pd   -0.02776    0.01944    0.26097
 25 Pd   -0.01351    0.01220    0.13094
 26 Pd   -0.03274    0.00175    0.05035
 27 Pd   -0.14939   -0.11240   -0.29218
 28 Pd   -0.03941    0.18608   -0.18612
 29 Pd    0.04660    0.23758   -0.22449
 30 Pd    0.08229    0.34203   -0.35570
 31 Pd    0.18440    0.01412   -0.32444
 32 Au   -0.08025    0.18036   -0.16386
 33 Au   -0.06329    0.24970   -0.08641
 34 Pd   -0.01230    0.07861    0.21368
 35 Au    0.15852   -0.08948    0.88519
 36 Pd    0.01055   -0.09089    0.19714
 37 Pd   -0.07930    0.12796   -0.27217
 38 Pd   -0.39214   -0.05586   -0.34604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305540    0.006914   10.129808    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084170    2.195865   10.116633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591165    4.043168   10.881145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784854    1.833359   10.885618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280432    3.671061   11.667152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488546    1.449690   11.663104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950804    3.299957   12.483811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175316    1.086559   12.490502    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688617    2.920697   13.323306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892801    0.710439   13.335383    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374270    2.553420   14.144783    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589146    0.342343   14.158252    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101725    2.170450   14.954523    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264376   -0.023175   14.962429    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800432    1.822118   15.822432    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578744    4.023795   15.817309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.464680    1.463614   16.633037    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276303    3.679991   16.670468    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187677    1.106151   17.513076    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995868    3.295893   17.498621    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917079    0.747402   18.274836    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693029    2.912393   18.259146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592606    0.373376   19.084325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367485    2.565325   19.077424    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866536    4.398367   10.095111    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662793    6.595854   10.082108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378957    6.228441   10.893274    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059541    5.850657   11.678246    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762786    5.514136   12.508078    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489475    5.152918   13.323465    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185292    4.796994   14.129569    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682583    6.596047   14.951920    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861287    4.414459   14.967978    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375902    6.253236   15.794948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073249    5.869758   16.644182    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782580    5.486581   17.530558    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485870    5.120071   18.280978    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169134    4.775588   19.053273    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.932682    6.955417   19.045886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:11:48  -129.591792  -1.18
iter:   2 08:12:23  -211.206874  -0.64  -1.59
iter:   3 08:12:57  -120.529722  -1.33  -1.20
iter:   4 08:13:30  -113.870397  -1.88  -1.85
iter:   5 08:14:04  -112.299750  -2.49  -2.07
iter:   6 08:14:37  -111.986177  -3.42  -2.21
iter:   7 08:15:12  -111.739129  -2.33  -2.29
iter:   8 08:15:45  -111.332835  -3.34  -2.34
iter:   9 08:16:19  -111.280598  -3.58  -2.60
iter:  10 08:16:52  -111.261950c -3.73  -2.72
iter:  11 08:17:26  -111.263077c -4.07  -2.87
iter:  12 08:18:00  -111.257180c -4.40  -2.91
iter:  13 08:18:33  -111.253442c -4.80  -2.92
iter:  14 08:19:07  -111.244531c -4.51  -3.04
iter:  15 08:19:41  -111.244245c -4.72  -3.18
iter:  16 08:20:15  -111.243538c -5.16  -3.38
iter:  17 08:20:48  -111.244060c -5.09  -3.53
iter:  18 08:21:22  -111.243628c -5.58  -3.70
iter:  19 08:21:56  -111.243171c -5.83  -3.73
iter:  20 08:22:28  -111.244368c -6.05  -3.87
iter:  21 08:23:03  -111.243592c -6.29  -3.77
iter:  22 08:23:37  -111.243419c -6.24  -3.98
iter:  23 08:24:10  -111.243277c -6.49  -4.09c
iter:  24 08:24:44  -111.243295c -6.79  -4.16c
iter:  25 08:25:18  -111.243381c -6.63  -4.30c
iter:  26 08:25:52  -111.243286c -7.06  -4.37c
iter:  27 08:26:25  -111.243599c -6.98  -4.46c
iter:  28 08:26:58  -111.243411c -7.56c -4.50c

Converged after 28 iterations.

Dipole moment: (1.697434, 1.766518, -0.213855) |e|*Ang

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

Kinetic:       -178.601328
Potential:      +16.484107
External:        +0.000000
XC:             +54.769026
Entropy (-ST):   -2.138966
Local:           -2.825732
--------------------------
Free energy:   -112.312894
Extrapolated:  -111.243411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36324    1.45679
  0   291     -0.32516    1.29394
  0   292     -0.28627    1.10797
  0   293     -0.26091    0.98160

  1   290     -0.32968    1.31445
  1   291     -0.32112    1.27534
  1   292     -0.29253    1.13879
  1   293     -0.26415    0.99782


Fermi level: -0.26459

No gap

Forces in eV/Ang:
  0 Pd    0.16181   -0.00520    0.22504
  1 Pd    0.06362   -0.01316    0.11015
  2 Pd    0.02987    0.03904   -0.07804
  3 Pd    0.02858   -0.01993   -0.05816
  4 Pd   -0.10868    0.00294   -0.25390
  5 Pd   -0.05711   -0.02149   -0.27965
  6 Pd   -0.05405    0.03056   -0.02069
  7 Pd   -0.09231    0.02285    0.03945
  8 Au   -0.05183   -0.02312   -0.05743
  9 Pd    0.07022    0.01658   -0.12366
 10 Au    0.11786    0.05828   -0.01654
 11 Pd    0.01757    0.05946   -0.14139
 12 Au   -0.11658    0.05282    0.06729
 13 Pd    0.01082    0.11099    0.01341
 14 Pd   -0.03061    0.12769   -0.05925
 15 Pd   -0.05150    0.05162   -0.02037
 16 Pd    0.13147    0.02068   -0.05851
 17 Au    0.12731   -0.09948   -0.25682
 18 Au    0.23557    0.06227    0.05846
 19 Pd    0.09694    0.01267    0.19425
 20 Pd    0.08694   -0.03142    0.12691
 21 Pd    0.03812   -0.07971    0.09566
 22 Pd   -0.06906    0.02923    0.06883
 23 Pd   -0.15969    0.03359    0.11425
 24 Pd    0.03153   -0.00337    0.07282
 25 Pd    0.10613   -0.04830   -0.01863
 26 Pd   -0.01501    0.04003   -0.09647
 27 Pd   -0.15147   -0.06136   -0.21624
 28 Pd   -0.05711   -0.00789   -0.05473
 29 Pd    0.01198   -0.09678   -0.05685
 30 Pd   -0.07524   -0.10974   -0.02686
 31 Pd   -0.09401   -0.08001    0.10764
 32 Au    0.01613    0.00369    0.11373
 33 Au   -0.02071   -0.13215    0.03776
 34 Pd    0.09734   -0.02493   -0.09813
 35 Au    0.12019   -0.00531    0.37047
 36 Pd   -0.02953    0.03614    0.14587
 37 Pd   -0.04346    0.09861    0.02487
 38 Pd   -0.32089   -0.04725    0.01171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331696    0.008155   10.172843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094323    2.193672   10.142496    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595722    4.051323   10.869978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786172    1.831401   10.878013    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267748    3.673390   11.626194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482771    1.442898   11.618004    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938723    3.304292   12.469836    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163893    1.085899   12.485461    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682099    2.915199   13.310418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900501    0.706415   13.317880    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386117    2.557337   14.137352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591700    0.342943   14.139626    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.095213    2.169258   14.954489    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261556   -0.016232   14.958127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798912    1.834657   15.820464    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570308    4.028239   15.818578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474869    1.465569   16.628841    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.290511    3.672568   16.652799    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218480    1.115432   17.539097    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013811    3.297014   17.536872    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933286    0.747613   18.293540    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698371    2.897949   18.269928    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585810    0.378727   19.093522    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344575    2.569511   19.090157    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869532    4.398489   10.110762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675022    6.590450   10.083415    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376297    6.233238   10.883180    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037555    5.840357   11.644737    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754952    5.518200   12.496584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492148    5.147818   13.310689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178575    4.793162   14.116826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676383    6.586933   14.955976    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861045    4.419743   14.977070    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.371745    6.244265   15.797107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084469    5.868913   16.638280    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801100    5.483547   17.598298    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482650    5.121916   18.303583    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161846    4.790726   19.048912    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884072    6.948310   19.037979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:49  -120.165361  -1.64
iter:   2 08:28:23  -174.572124  -0.99  -1.74
iter:   3 08:28:57  -117.043415  -1.64  -1.32
iter:   4 08:29:30  -112.112233  -2.12  -1.97
iter:   5 08:30:04  -111.633136  -2.97  -2.36
iter:   6 08:30:37  -111.612985  -3.32  -2.50
iter:   7 08:31:11  -111.426674c -3.28  -2.50
iter:   8 08:31:45  -111.387964c -4.34  -2.71
iter:   9 08:32:18  -111.373264c -4.19  -2.86
iter:  10 08:32:52  -111.367161c -4.12  -3.02
iter:  11 08:33:26  -111.363658c -4.68  -3.19
iter:  12 08:33:59  -111.367094c -4.94  -3.27
iter:  13 08:34:33  -111.366625c -5.24  -3.19
iter:  14 08:35:07  -111.361435c -4.94  -3.29
iter:  15 08:35:41  -111.361257c -5.33  -3.44
iter:  16 08:36:15  -111.360929c -5.76  -3.59
iter:  17 08:36:49  -111.360917c -5.73  -3.71
iter:  18 08:37:23  -111.361131c -5.80  -3.93
iter:  19 08:37:57  -111.360459c -6.13  -4.02c
iter:  20 08:38:30  -111.360876c -6.34  -3.87
iter:  21 08:39:03  -111.360732c -6.84  -4.21c
iter:  22 08:39:37  -111.360643c -6.85  -4.40c
iter:  23 08:40:10  -111.360683c -7.15  -4.42c
iter:  24 08:40:44  -111.360736c -7.25  -4.53c
iter:  25 08:41:17  -111.360889c -7.24  -4.66c
iter:  26 08:41:51  -111.360821c -7.80c -4.80c

Converged after 26 iterations.

Dipole moment: (1.320823, 1.619989, -0.201040) |e|*Ang

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

Kinetic:       -183.010072
Potential:      +20.080764
External:        +0.000000
XC:             +55.462269
Entropy (-ST):   -2.126538
Local:           -2.830514
--------------------------
Free energy:   -112.424090
Extrapolated:  -111.360821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37731    1.46540
  0   291     -0.33427    1.28123
  0   292     -0.29896    1.11199
  0   293     -0.26971    0.96622

  1   290     -0.33761    1.29653
  1   291     -0.33058    1.26412
  1   292     -0.29641    1.09938
  1   293     -0.27425    0.98890


Fermi level: -0.27647

No gap

Forces in eV/Ang:
  0 Pd    0.10912   -0.04999   -0.07688
  1 Pd    0.04389   -0.03004   -0.07346
  2 Pd   -0.00202   -0.02015   -0.07146
  3 Pd    0.05375    0.00084   -0.08574
  4 Pd   -0.09948   -0.04310   -0.14020
  5 Pd   -0.06729    0.07640   -0.11166
  6 Pd   -0.01282    0.03248    0.18783
  7 Pd   -0.03165    0.06432    0.21296
  8 Au    0.02227    0.04312   -0.01304
  9 Pd   -0.03850    0.05631    0.03010
 10 Au   -0.07387    0.04122   -0.12585
 11 Pd    0.02215    0.08064   -0.05085
 12 Au    0.05335    0.01965    0.05022
 13 Pd    0.00282    0.02757    0.01240
 14 Pd   -0.03199   -0.00755   -0.04311
 15 Pd    0.00744    0.01909    0.00882
 16 Pd    0.09598   -0.01942   -0.03917
 17 Au    0.04199   -0.04655   -0.02838
 18 Au    0.09205   -0.00368    0.05252
 19 Pd    0.04436    0.06131    0.08559
 20 Pd    0.05550   -0.06620    0.06857
 21 Pd    0.04432   -0.01820    0.06710
 22 Pd   -0.09384   -0.01328   -0.00925
 23 Pd   -0.03000    0.05225   -0.00103
 24 Pd    0.05884   -0.02979   -0.04286
 25 Pd    0.10201   -0.03448   -0.05891
 26 Pd   -0.00721    0.01844   -0.13960
 27 Pd   -0.12045   -0.04426   -0.02220
 28 Pd   -0.05243   -0.01839    0.06723
 29 Pd   -0.03252   -0.07241   -0.00581
 30 Pd   -0.00424   -0.04036   -0.04842
 31 Pd   -0.05406    0.00111    0.09580
 32 Au   -0.01462   -0.02146    0.09126
 33 Au    0.02208   -0.02541    0.00136
 34 Pd    0.09021   -0.00510   -0.11050
 35 Au   -0.01242    0.04994    0.18125
 36 Pd    0.07558   -0.02920    0.05056
 37 Pd   -0.09643   -0.01379   -0.00218
 38 Pd   -0.16149    0.01026    0.06094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362517    0.002311   10.188464    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106461    2.188002   10.149411    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597906    4.053684   10.853718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793559    1.830890   10.861808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247810    3.669090   11.582460    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470933    1.449004   11.576112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928743    3.311284   12.485457    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154093    1.093319   12.509534    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682369    2.917743   13.299848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897851    0.709872   13.313306    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379296    2.563532   14.112904    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596287    0.351720   14.123203    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103973    2.167811   14.957736    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258656   -0.012384   14.955076    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794649    1.837614   15.815887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566576    4.032091   15.822303    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490560    1.463308   16.622697    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302325    3.664788   16.647578    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.246700    1.119858   17.567767    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031338    3.306289   17.573671    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.951416    0.740016   18.313514    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707587    2.886510   18.284118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569842    0.380048   19.096655    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328282    2.579076   19.095069    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879067    4.394442   10.114808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695058    6.583236   10.077142    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373643    6.238032   10.859061    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008376    5.827887   11.623034    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743350    5.519812   12.498930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489173    5.138272   13.301249    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176191    4.790296   14.099350    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668322    6.583364   14.967307    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.857694    4.421351   14.992112    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372321    6.240108   15.797049    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102356    5.868882   16.622476    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.809434    5.488330   17.666211    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492487    5.117181   18.323441    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143481    4.796985   19.042973    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.834071    6.945985   19.038750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:42:41  -114.257634  -1.78
iter:   2 08:43:15  -129.383424  -1.60  -1.99
iter:   3 08:43:49  -112.893958  -2.09  -1.64
iter:   4 08:44:22  -111.632840  -2.67  -2.19
iter:   5 08:44:56  -111.520940  -3.27  -2.51
iter:   6 08:45:30  -111.496710c -3.78  -2.64
iter:   7 08:46:04  -111.456008c -4.37  -2.72
iter:   8 08:46:38  -111.434751c -4.07  -2.88
iter:   9 08:47:12  -111.432297c -4.44  -3.15
iter:  10 08:47:46  -111.434463c -5.03  -3.26
iter:  11 08:48:19  -111.432566c -4.91  -3.22
iter:  12 08:48:52  -111.428954c -4.74  -3.30
iter:  13 08:49:26  -111.428625c -5.26  -3.66
iter:  14 08:49:59  -111.429085c -5.65  -3.69
iter:  15 08:50:33  -111.427926c -5.96  -3.84
iter:  16 08:51:06  -111.428179c -5.99  -3.83
iter:  17 08:51:40  -111.428421c -6.15  -4.09c
iter:  18 08:52:13  -111.428267c -6.62  -4.08c
iter:  19 08:52:47  -111.428298c -6.75  -4.31c
iter:  20 08:53:21  -111.428329c -6.88  -4.40c
iter:  21 08:53:54  -111.428326c -7.17  -4.50c
iter:  22 08:54:28  -111.428516c -7.41c -4.58c

Converged after 22 iterations.

Dipole moment: (1.258508, 1.731823, -0.214869) |e|*Ang

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

Kinetic:       -188.075408
Potential:      +24.222913
External:        +0.000000
XC:             +56.315500
Entropy (-ST):   -2.105223
Local:           -2.838910
--------------------------
Free energy:   -112.481127
Extrapolated:  -111.428516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39556    1.48509
  0   291     -0.34677    1.27815
  0   292     -0.31073    1.10508
  0   293     -0.28036    0.95366

  1   290     -0.34706    1.27951
  1   291     -0.34220    1.25696
  1   292     -0.30531    1.07823
  1   293     -0.28363    0.96999


Fermi level: -0.28963

No gap

Forces in eV/Ang:
  0 Pd    0.06770   -0.03032   -0.09012
  1 Pd    0.03543   -0.03482   -0.02984
  2 Pd   -0.04661   -0.01766   -0.05431
  3 Pd   -0.00360    0.03016   -0.03065
  4 Pd   -0.00920   -0.06642   -0.05598
  5 Pd    0.01585    0.02258   -0.03746
  6 Pd    0.02485    0.00305    0.05907
  7 Pd    0.00371    0.00275    0.02727
  8 Au   -0.04780    0.05612   -0.00333
  9 Pd   -0.01741    0.00593    0.02293
 10 Au   -0.02765    0.03864   -0.01877
 11 Pd   -0.03774    0.01477   -0.01876
 12 Au   -0.03627    0.02926    0.12740
 13 Pd    0.00448    0.01237    0.01598
 14 Pd    0.04131   -0.05186    0.02716
 15 Pd    0.01574   -0.00202    0.05913
 16 Pd    0.03739   -0.01058   -0.02204
 17 Au    0.01773   -0.03133   -0.04151
 18 Au   -0.01116   -0.00544    0.03542
 19 Pd    0.00357    0.03813    0.00966
 20 Pd   -0.00985   -0.05021    0.00026
 21 Pd    0.01280    0.04024   -0.01879
 22 Pd   -0.03438   -0.03482   -0.06440
 23 Pd    0.05682   -0.01938   -0.03437
 24 Pd    0.02821   -0.03590   -0.02106
 25 Pd    0.01806    0.01540    0.00176
 26 Pd   -0.02044    0.01384   -0.07536
 27 Pd   -0.00258    0.01026    0.00785
 28 Pd   -0.02587   -0.00637    0.04502
 29 Pd   -0.02470    0.06827   -0.01718
 30 Pd   -0.03750   -0.00481   -0.00650
 31 Pd   -0.00820    0.00360    0.08874
 32 Au    0.04902   -0.02643    0.07600
 33 Au    0.05424   -0.00223   -0.05201
 34 Pd    0.00506    0.01141   -0.01705
 35 Au   -0.03164    0.04252    0.04376
 36 Pd    0.02213   -0.03282   -0.04222
 37 Pd   -0.05005   -0.05356    0.00135
 38 Pd   -0.03207    0.05065    0.06189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380518   -0.002435   10.185894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114628    2.182186   10.150662    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593021    4.053035   10.842285    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794589    1.834421   10.853807    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241319    3.660238   11.561506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470003    1.452092   11.557375    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928163    3.313591   12.493799    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151385    1.094854   12.516640    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675747    2.924564   13.295491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895811    0.710444   13.313308    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375386    2.569805   14.104320    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592773    0.354916   14.115485    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101191    2.170460   14.973765    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258007   -0.009872   14.955550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798991    1.832706   15.818585    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566772    4.032926   15.830938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499047    1.461659   16.618475    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308304    3.658881   16.640616    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254358    1.121149   17.582253    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037685    3.313077   17.587465    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.955986    0.732478   18.319793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711688    2.887391   18.285687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561675    0.376617   19.090182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329507    2.579038   19.092932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884814    4.389146   10.115098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702627    6.583184   10.076487    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370193    6.241234   10.843731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999554    5.825351   11.615630    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736850    5.520153   12.503545    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485816    5.144919   13.295396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170510    4.789486   14.092893    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665432    6.582225   14.980482    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862967    4.419274   15.005299    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.378717    6.238650   15.790513    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107751    5.870402   16.616968    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.809331    5.494171   17.694298    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497012    5.112053   18.324869    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132509    4.793298   19.040888    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.814110    6.951060   19.045155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:55:19  -112.300847  -2.45
iter:   2 08:55:52  -122.811928  -1.97  -2.23
iter:   3 08:56:25  -112.216000  -2.41  -1.74
iter:   4 08:56:59  -111.533794  -3.04  -2.36
iter:   5 08:57:33  -111.459139  -3.77  -2.79
iter:   6 08:58:06  -111.470591c -4.49  -3.11
iter:   7 08:58:40  -111.452846c -4.89  -3.04
iter:   8 08:59:14  -111.449950c -4.76  -3.30
iter:   9 08:59:48  -111.448887c -4.97  -3.47
iter:  10 09:00:22  -111.449380c -5.64  -3.62
iter:  11 09:00:56  -111.447992c -5.64  -3.73
iter:  12 09:01:30  -111.448375c -5.78  -3.81
iter:  13 09:02:03  -111.448144c -6.03  -3.99
iter:  14 09:02:36  -111.448347c -6.34  -3.81
iter:  15 09:03:09  -111.448132c -6.51  -4.02c
iter:  16 09:03:43  -111.448080c -6.66  -4.31c
iter:  17 09:04:17  -111.448168c -7.10  -4.43c
iter:  18 09:04:50  -111.448074c -7.22  -4.48c
iter:  19 09:05:24  -111.448150c -7.24  -4.57c
iter:  20 09:05:57  -111.448074c -7.52c -4.70c

Converged after 20 iterations.

Dipole moment: (1.510344, 1.567964, -0.195083) |e|*Ang

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

Kinetic:       -189.992790
Potential:      +25.770687
External:        +0.000000
XC:             +56.660493
Entropy (-ST):   -2.097122
Local:           -2.837904
--------------------------
Free energy:   -112.496635
Extrapolated:  -111.448074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40257    1.49150
  0   291     -0.35312    1.28283
  0   292     -0.31545    1.10206
  0   293     -0.28502    0.95029

  1   290     -0.35159    1.27576
  1   291     -0.34594    1.24948
  1   292     -0.30961    1.07308
  1   293     -0.28715    0.96093


Fermi level: -0.29497

No gap

Forces in eV/Ang:
  0 Pd    0.02447   -0.01935   -0.05419
  1 Pd    0.02234   -0.01901   -0.00596
  2 Pd   -0.02180   -0.00510   -0.00946
  3 Pd    0.00132    0.01366    0.00848
  4 Pd    0.01389   -0.01855    0.00012
  5 Pd    0.02226   -0.00381    0.01473
  6 Pd   -0.00840   -0.01265    0.02828
  7 Pd    0.01670   -0.00050   -0.00762
  8 Au   -0.00076    0.02577    0.01213
  9 Pd   -0.03805    0.02694    0.03919
 10 Au   -0.04439    0.01901   -0.01525
 11 Pd   -0.00927    0.02727   -0.02905
 12 Au    0.00898   -0.00178    0.05585
 13 Pd   -0.00360   -0.01289    0.01414
 14 Pd    0.02189   -0.02863    0.02598
 15 Pd    0.02881   -0.00257    0.02472
 16 Pd    0.00524    0.00011   -0.00901
 17 Au   -0.00667    0.01796   -0.00322
 18 Au   -0.02820   -0.00718    0.03437
 19 Pd   -0.01268    0.00238   -0.00829
 20 Pd   -0.02044   -0.01088   -0.02362
 21 Pd   -0.00127    0.02139   -0.01659
 22 Pd    0.00440   -0.02315   -0.05880
 23 Pd    0.04574   -0.03185   -0.03172
 24 Pd   -0.00186   -0.01044   -0.00366
 25 Pd   -0.01243    0.01368    0.02616
 26 Pd   -0.00091   -0.00375   -0.02797
 27 Pd    0.02892    0.01770    0.01039
 28 Pd   -0.00847    0.01166    0.02807
 29 Pd   -0.02768    0.03691   -0.02477
 30 Pd    0.01298    0.00517   -0.00531
 31 Pd    0.00828    0.01146    0.05010
 32 Au    0.01028   -0.01756    0.04498
 33 Au    0.02858   -0.01629   -0.03257
 34 Pd   -0.01699    0.00331    0.03883
 35 Au   -0.03676    0.03210    0.01485
 36 Pd   -0.00709   -0.02005   -0.06424
 37 Pd    0.00055   -0.03857   -0.00434
 38 Pd    0.00722    0.02794    0.04930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389378   -0.006515   10.178250    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120163    2.177945   10.150222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588859    4.052223   10.837557    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795341    1.837115   10.852490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240837    3.655267   11.554886    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472411    1.452511   11.553309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926701    3.312624   12.500442    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152498    1.095509   12.518281    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673737    2.929937   13.295905    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890294    0.714687   13.318269    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368718    2.574508   14.099813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590704    0.360153   14.108710    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101053    2.171393   14.986282    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257510   -0.010243   14.957884    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802873    1.828165   15.822369    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570643    4.033125   15.836405    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502945    1.461331   16.615697    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309655    3.659155   16.636701    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.253691    1.120737   17.590635    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037954    3.315343   17.590591    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.954708    0.728641   18.318797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712820    2.890285   18.284412    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559622    0.372591   19.080653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335420    2.574870   19.088570    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886324    4.386247   10.114759    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703585    6.584751   10.079650    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369116    6.241769   10.835117    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000418    5.826844   11.614254    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733645    5.521652   12.508621    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481072    5.150954   13.290317    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170413    4.789123   14.090522    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665132    6.583115   14.991781    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865856    4.416150   15.015796    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.384312    6.235122   15.784566    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107450    5.871061   16.620087    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804663    5.500265   17.705151    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497182    5.108141   18.317003    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129419    4.787371   19.040064    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.808343    6.956065   19.054072    ( 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 09:06:47  -111.517063  -2.95
iter:   2 09:07:21  -111.947186  -3.33  -2.79
iter:   3 09:07:55  -111.516779  -3.59  -2.39
iter:   4 09:08:28  -111.460581  -4.30  -2.74
iter:   5 09:09:02  -111.457979c -4.90  -3.34
iter:   6 09:09:36  -111.456490c -5.02  -3.43
iter:   7 09:10:10  -111.456605c -5.17  -3.61
iter:   8 09:10:44  -111.456504c -5.67  -3.71
iter:   9 09:11:18  -111.456255c -5.91  -3.86
iter:  10 09:12:05  -111.457013c -5.85  -3.98
iter:  11 09:12:52  -111.456122c -6.41  -3.86
iter:  12 09:13:40  -111.456350c -6.63  -4.16c
iter:  13 09:14:27  -111.456242c -6.82  -4.23c
iter:  14 09:15:14  -111.456172c -6.61  -4.36c
iter:  15 09:16:01  -111.456189c -7.12  -4.45c
iter:  16 09:16:48  -111.456161c -7.57c -4.57c

Converged after 16 iterations.

Dipole moment: (1.720009, 1.522035, -0.186083) |e|*Ang

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

Kinetic:       -190.737049
Potential:      +26.396719
External:        +0.000000
XC:             +56.757442
Entropy (-ST):   -2.095359
Local:           -2.825593
--------------------------
Free energy:   -112.503840
Extrapolated:  -111.456161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40394    1.49244
  0   291     -0.35519    1.28725
  0   292     -0.31623    1.10041
  0   293     -0.28588    0.94904

  1   290     -0.35230    1.27391
  1   291     -0.34596    1.24437
  1   292     -0.31175    1.07818
  1   293     -0.28848    0.96200


Fermi level: -0.29608

No gap

Forces in eV/Ang:
  0 Pd   -0.00227   -0.00590   -0.01464
  1 Pd    0.00656   -0.00175   -0.00172
  2 Pd    0.00767    0.00044    0.00391
  3 Pd    0.00929   -0.00493    0.02348
  4 Pd    0.01594    0.01824    0.00708
  5 Pd    0.01775   -0.01613    0.00576
  6 Pd   -0.01118   -0.00039   -0.00176
  7 Pd   -0.00792    0.00304   -0.00704
  8 Au   -0.00855    0.00887    0.00995
  9 Pd   -0.00792    0.01502    0.02137
 10 Au    0.01358   -0.00024   -0.00842
 11 Pd   -0.00012   -0.00497   -0.02261
 12 Au   -0.00612   -0.01836   -0.00079
 13 Pd   -0.00450   -0.00752    0.00412
 14 Pd    0.01444   -0.00245    0.00706
 15 Pd   -0.00741    0.00016   -0.01266
 16 Pd   -0.00863    0.00198   -0.01457
 17 Au   -0.00198    0.00711    0.00526
 18 Au   -0.02345    0.00054    0.01832
 19 Pd   -0.00456   -0.01358    0.00414
 20 Pd    0.00489    0.01112   -0.01834
 21 Pd   -0.00742   -0.00293   -0.00348
 22 Pd    0.01119   -0.00671   -0.02349
 23 Pd    0.00423   -0.00702   -0.00842
 24 Pd   -0.01726    0.00270    0.00728
 25 Pd   -0.00894    0.00092    0.02547
 26 Pd    0.00738   -0.00673    0.00358
 27 Pd    0.02212    0.00873   -0.00405
 28 Pd   -0.00795    0.00630    0.01763
 29 Pd   -0.00193    0.02110   -0.02118
 30 Pd    0.01754    0.01153   -0.02010
 31 Pd    0.00420   -0.00829    0.01086
 32 Au    0.00173    0.00784    0.01674
 33 Au    0.00369    0.00509   -0.04202
 34 Pd    0.00197    0.00124    0.03588
 35 Au   -0.02546   -0.00261    0.01178
 36 Pd   -0.00953   -0.00691   -0.02911
 37 Pd    0.01573   -0.01063    0.00594
 38 Pd   -0.00533    0.00099    0.04307

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.571    15.571   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.973    68.973   1.3% ||
Hamiltonian:                                14.954     0.062   0.0% |
 Atomic:                                     6.267     5.427   0.1% |
  XC Correction:                             0.840     0.840   0.0% |
 Calculate atomic Hamiltonians:              4.876     4.876   0.1% |
 Communicate:                                0.158     0.158   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.551     3.551   0.1% |
LCAO initialization:                        63.479     0.393   0.0% |
 LCAO eigensolver:                           4.446     0.003   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.449     0.449   0.0% |
  Potential matrix:                          3.857     3.857   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                              57.514    57.514   1.0% |
 Set positions (LCAO WFS):                   1.126     0.235   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.597     0.597   0.0% |
  ST tci:                                    0.230     0.230   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.618     0.618   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5314.472   254.867   4.6% |-|
 Davidson:                                4395.221   894.651  16.2% |-----|
  Apply H:                                 431.696   420.341   7.6% |--|
   HMM T:                                   11.355    11.355   0.2% |
  Subspace diag:                           762.745     0.038   0.0% |
   calc_h_matrix:                          557.401   121.888   2.2% ||
    Apply H:                               435.513   423.391   7.7% |--|
     HMM T:                                 12.122    12.122   0.2% |
   diagonalize:                             12.326    12.326   0.2% |
   rotate_psi:                             192.980   192.980   3.5% ||
  calc. matrices:                         1596.250   736.207  13.4% |----|
   Apply H:                                860.043   837.445  15.2% |-----|
    HMM T:                                  22.598    22.598   0.4% |
  diagonalize:                             338.948   338.948   6.2% |-|
  rotate_psi:                              370.931   370.931   6.7% |--|
 Density:                                  395.019     0.007   0.0% |
  Atomic density matrices:                   1.571     1.571   0.0% |
  Mix:                                     155.284   155.284   2.8% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          238.058   238.051   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              254.325     1.466   0.0% |
  Atomic:                                   47.250    27.288   0.5% |
   XC Correction:                           19.962    19.962   0.4% |
  Calculate atomic Hamiltonians:           118.903   118.903   2.2% ||
  Communicate:                               3.682     3.682   0.1% |
  Poisson:                                   0.925     0.925   0.0% |
  XC 3D grid:                               82.099    82.099   1.5% ||
 Orthonormalize:                            15.040     0.002   0.0% |
  calc_s_matrix:                             2.404     2.404   0.0% |
  inverse-cholesky:                          0.196     0.196   0.0% |
  projections:                               8.459     8.459   0.2% |
  rotate_psi_s:                              3.978     3.978   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.205    30.205   0.5% |
-------------------------------------------------------------------
Total:                                              5508.300 100.0%

Memory usage: 938.70 MiB
Date: Mon Mar 27 09:17:05 2023
