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

User:   lacmarco@node490.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    22155
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: -10243855.690308

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.81 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:49  -173.337833
iter:   2 14:24:17  -165.137151  -1.30  -1.21
iter:   3 14:25:44  -172.474991  -1.54  -1.25
iter:   4 14:27:12  -156.726467  -1.45  -1.23
iter:   5 14:28:40  -147.029039  -0.62  -1.32
iter:   6 14:30:07  -141.930160  -1.47  -1.66
iter:   7 14:31:35  -136.890474  -2.01  -1.81
iter:   8 14:33:05  -135.038859  -2.09  -1.85
iter:   9 14:34:33  -135.797086  -2.30  -1.96
iter:  10 14:36:02  -134.469758  -2.44  -2.01
iter:  11 14:37:31  -134.506604  -2.95  -2.17
iter:  12 14:39:00  -134.274569c -2.91  -2.20
iter:  13 14:40:29  -134.153174  -3.36  -2.30
iter:  14 14:41:58  -134.170523c -3.19  -2.35
iter:  15 14:43:27  -134.035785c -3.32  -2.48
iter:  16 14:44:54  -133.967690c -3.81  -2.55
iter:  17 14:46:23  -133.996133c -3.71  -2.73
iter:  18 14:47:50  -133.949975c -4.05  -2.76
iter:  19 14:49:18  -133.939626c -4.27  -2.88
iter:  20 14:50:47  -133.931267c -4.45  -3.08
iter:  21 14:52:15  -133.935759c -5.08  -3.14
iter:  22 14:53:44  -133.929295c -4.84  -3.19
iter:  23 14:55:13  -133.930887c -4.82  -3.31
iter:  24 14:56:41  -133.933498c -5.03  -3.38
iter:  25 14:58:10  -133.929216c -5.33  -3.21
iter:  26 14:59:38  -133.928511c -5.96  -3.52
iter:  27 15:01:07  -133.930829c -5.66  -3.59
iter:  28 15:02:36  -133.928660c -6.23  -3.61
iter:  29 15:04:05  -133.928974c -6.56  -3.79
iter:  30 15:05:34  -133.928325c -6.08  -3.85
iter:  31 15:07:03  -133.929600c -6.30  -3.85
iter:  32 15:08:36  -133.928542c -6.35  -3.86
iter:  33 15:10:10  -133.928691c -6.84  -4.29c
iter:  34 15:11:44  -133.928249c -6.92  -4.34c
iter:  35 15:13:18  -133.928447c -7.49c -4.41c

Converged after 35 iterations.

Dipole moment: (-156.340021, 0.842429, 0.073846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -224.853437
Potential:      +28.910451
External:        +0.000000
XC:             +66.657815
Entropy (-ST):   -2.547669
Local:           -3.369441
--------------------------
Free energy:   -135.202282
Extrapolated:  -133.928447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42064    1.51073
  0   350     -0.40583    1.45396
  0   351     -0.37550    1.32572
  0   352     -0.36505    1.27823

  1   349     -0.35552    1.23370
  1   350     -0.34970    1.20603
  1   351     -0.32102    1.06552
  1   352     -0.30213    0.97118


Fermi level: -0.30790

No gap

Forces in eV/Ang:
  0 Pd    0.01507    0.07359    0.37651
  1 Pd   -0.07300   -0.05178    0.44264
  2 Pd   -0.03438    0.02212    0.08637
  3 Au    0.09153   -0.08171   -0.36645
  4 Pd    0.01650   -0.13833   -0.24102
  5 Pd    0.11256    0.00493   -0.17361
  6 Pd   -0.14234    0.20232   -0.09997
  7 Pd   -0.17953    0.18427   -0.28993
  8 Pd    0.12167    0.03460    0.18620
  9 Pd    0.25944    0.00448   -0.09057
 10 Pd   -0.18929    0.00701   -0.05825
 11 Pd   -0.04721    0.16611    0.06776
 12 Au   -0.00935    0.33553   -0.31973
 13 Pd   -0.27926    0.11161   -0.37189
 14 Pd    0.24381    0.07006   -0.19557
 15 Pd    0.10015   -0.04683   -0.10844
 16 Pd   -0.02963    0.06054   -0.08916
 17 Pd   -0.10858    0.18773    0.25331
 18 Au   -0.06912    0.25278    0.94276
 19 Pd    0.09290    0.03810    0.16876
 20 Pd    0.15116   -0.07667    0.11315
 21 Au   -0.08661    0.09075    0.36488
 22 Pd   -0.14764    0.01630   -0.33645
 23 Pd   -0.20368   -0.01293   -0.45074
 24 Pd    0.05043    0.06448    0.42763
 25 Pd   -0.05729   -0.04645    0.43347
 26 Pd    0.02434    0.10292   -0.04833
 27 Au   -0.00773   -0.16408   -0.53392
 28 Pd    0.03982   -0.09339   -0.24823
 29 Pd    0.24222   -0.10104   -0.30478
 30 Pd   -0.32619    0.21846   -0.18113
 31 Pd   -0.10990    0.00557   -0.18097
 32 Au    0.05701   -0.01122   -0.00209
 33 Pd   -0.04725   -0.35887    0.06742
 34 Pd    0.21250   -0.00398   -0.25773
 35 Pd   -0.04260   -0.10249   -0.04294
 36 Au   -0.09375   -0.09496   -0.29361
 37 Pd    0.07787   -0.08184   -0.19614
 38 Pd   -0.03001   -0.31451    0.08763
 39 Au    0.22435   -0.03354    0.09159
 40 Au   -0.03859   -0.40204    0.57236
 41 Pd    0.06140    0.10630    0.17504
 42 Pd   -0.05793   -0.09962    0.36385
 43 Au   -0.03506   -0.14331    0.82517
 44 Pd    0.13284   -0.07241   -0.19147
 45 Pd    0.04989   -0.16363    0.05101
 46 Pd    0.07920    0.32874   -0.43347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282393    0.007359   10.037651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068772    2.193467   10.044264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584669    4.033061   10.828024    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802074    1.824033   10.782742    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282536    3.650575   11.614672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496955    1.466256   11.621412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959431    3.318200   12.448163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160526    1.117750   12.429167    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702680    2.934986   13.296167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921272    0.733330   13.268489    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364363    2.565786   14.091108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583385    0.383051   14.103709    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075137    2.232198   14.884347    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252959    0.011161   14.879131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817302    1.839210   15.716149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598122    4.026167   15.724862    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482736    1.471817   16.546177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270028    3.683182   16.580424    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171567    1.124601   17.468756    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982956    3.301777   17.391355    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910444    0.725214   18.205181    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681852    2.940602   18.230355    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573343    0.368071   18.979608    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362925    2.563793   18.968179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876301    4.403738   10.042763    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660715    6.591290   10.043347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180913    8.438431   10.814554    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382520    6.213086   10.765995    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875240    8.052359   11.613950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.100294    5.852950   11.608295    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531418    7.717104   12.440047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757862    5.497170   12.440063    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286587    7.327695   13.277337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480975    5.094285   13.284288    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994915    6.961978   14.071161    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174219    4.753482   14.092639    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.657069    6.586439   14.886959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879045    4.389106   14.896706    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380292    6.198043   15.744469    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.200914    8.424785   15.744866    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.072213    5.822849   16.612329    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877398    8.072329   16.572597    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763058    5.486651   17.410864    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.560531    7.680927   17.456996    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498984    5.122930   18.174719    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285875    7.312454   18.198967    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981586    6.995250   18.969906    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:15:36  -142.588241  -1.34
iter:   2 15:17:13  -172.541138  -1.23  -1.81
iter:   3 15:18:50  -138.550535  -1.80  -1.47
iter:   4 15:20:26  -135.123183  -2.27  -2.00
iter:   5 15:22:02  -134.608851  -2.84  -2.31
iter:   6 15:23:38  -134.605725  -2.84  -2.47
iter:   7 15:25:13  -134.426955c -3.53  -2.47
iter:   8 15:26:49  -134.369469c -3.92  -2.65
iter:   9 15:28:25  -134.354064c -3.86  -2.81
iter:  10 15:30:01  -134.354867c -4.20  -2.92
iter:  11 15:31:37  -134.348486c -4.80  -2.99
iter:  12 15:33:14  -134.344772c -4.63  -3.07
iter:  13 15:35:06  -134.349581c -4.65  -3.22
iter:  14 15:36:41  -134.346995c -4.85  -3.28
iter:  15 15:38:11  -134.343659c -5.43  -3.20
iter:  16 15:39:42  -134.344157c -5.54  -3.49
iter:  17 15:41:12  -134.342663c -5.50  -3.55
iter:  18 15:43:03  -134.342912c -5.58  -3.60
iter:  19 15:44:36  -134.343116c -5.97  -3.82
iter:  20 15:46:08  -134.342449c -6.37  -3.90
iter:  21 15:47:55  -134.343095c -6.22  -3.82
iter:  22 15:49:37  -134.343067c -6.33  -4.00
iter:  23 15:51:14  -134.342569c -6.65  -4.09c
iter:  24 15:52:41  -134.342791c -6.97  -4.24c
iter:  25 15:54:09  -134.342828c -7.27  -4.26c
iter:  26 15:55:36  -134.342390c -7.10  -4.29c
iter:  27 15:57:02  -134.342752c -7.25  -4.21c
iter:  28 15:58:31  -134.342755c -7.44c -4.46c

Converged after 28 iterations.

Dipole moment: (-161.162572, 0.104253, 0.062833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.236340
Potential:      +33.935152
External:        +0.000000
XC:             +67.581990
Entropy (-ST):   -2.538819
Local:           -3.354147
--------------------------
Free energy:   -135.612165
Extrapolated:  -134.342755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42846    1.49493
  0   350     -0.41498    1.44239
  0   351     -0.38532    1.31573
  0   352     -0.37036    1.24688

  1   349     -0.36793    1.23544
  1   350     -0.35783    1.18722
  1   351     -0.32597    1.03013
  1   352     -0.31577    0.97911


Fermi level: -0.31994

No gap

Forces in eV/Ang:
  0 Pd    0.01017    0.00121    0.16772
  1 Pd   -0.00707   -0.00432    0.20654
  2 Pd   -0.00350   -0.05489    0.06496
  3 Au    0.11697   -0.02726   -0.15469
  4 Pd   -0.06691    0.04898   -0.17974
  5 Pd   -0.08821    0.07722   -0.13642
  6 Pd    0.03315    0.02929   -0.05217
  7 Pd   -0.00810    0.03509    0.03366
  8 Pd   -0.04012   -0.02133   -0.11000
  9 Pd    0.06577    0.05415   -0.10680
 10 Pd   -0.01414   -0.00244   -0.02504
 11 Pd   -0.04456    0.02487   -0.00958
 12 Au   -0.07248   -0.13207    0.10933
 13 Pd    0.02229    0.03731    0.08312
 14 Pd    0.02406    0.07545    0.01530
 15 Pd   -0.04877   -0.01305    0.07936
 16 Pd    0.08319   -0.03135   -0.06639
 17 Pd    0.05827   -0.06535    0.06555
 18 Au    0.13332   -0.02062    0.27349
 19 Pd    0.09196   -0.15143    0.05016
 20 Pd   -0.00332    0.06410    0.00895
 21 Au   -0.11494    0.08462    0.16586
 22 Pd   -0.08060    0.09700   -0.12755
 23 Pd   -0.24420    0.04045   -0.17284
 24 Pd    0.04816   -0.01059    0.18148
 25 Pd   -0.03307   -0.02580    0.20286
 26 Pd    0.02024   -0.03352    0.01272
 27 Au    0.08855   -0.08113   -0.15655
 28 Pd   -0.05027    0.04306   -0.21167
 29 Pd   -0.06054    0.04501   -0.20866
 30 Pd   -0.04241   -0.00178   -0.03653
 31 Pd    0.00558   -0.03614   -0.00320
 32 Au   -0.07260   -0.06167   -0.09968
 33 Pd    0.05087   -0.00790   -0.13103
 34 Pd   -0.00214   -0.04568   -0.01346
 35 Pd   -0.03742    0.09905   -0.03180
 36 Au    0.04453    0.02553    0.10208
 37 Pd    0.03054    0.04871   -0.01684
 38 Pd   -0.05224    0.07385   -0.02706
 39 Au   -0.10718    0.06999    0.05606
 40 Au    0.01774   -0.16809    0.10391
 41 Pd    0.11616   -0.08661   -0.13145
 42 Pd    0.05973   -0.04859    0.11909
 43 Au    0.06714   -0.07436    0.28869
 44 Pd    0.03154   -0.06375   -0.06143
 45 Pd    0.00515   -0.04326   -0.00049
 46 Pd    0.07172    0.23665   -0.15518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284026    0.009084   10.067311    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066303    2.191805   10.080341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583485    4.026453   10.838243    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819110    1.818775   10.754977    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274258    3.653941   11.586351    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487981    1.476320   11.600117    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960670    3.326293   12.439303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155653    1.126205   12.427324    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700101    2.932973   13.285953    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935287    0.740409   13.252784    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358502    2.565622   14.086636    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576632    0.389801   14.103919    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065591    2.222322   14.891627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249877    0.018353   14.881919    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825605    1.850435   15.713951    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593969    4.023485   15.732783    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492833    1.469066   16.535713    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275227    3.678758   16.594279    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187286    1.127333   17.524133    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996796    3.283061   17.401423    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913239    0.731845   18.208748    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665182    2.953450   18.259527    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559799    0.380928   18.955983    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327088    2.568734   18.936276    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883588    4.403748   10.075287    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655229    6.586972   10.078754    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184043    8.436303   10.815164    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393775    6.199124   10.734418    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869606    8.055920   11.581358    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097652    5.856600   11.574885    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518992    7.721535   12.431472    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756237    5.492628   12.435790    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278440    7.319503   13.264438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486527    5.085611   13.268828    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999171    6.956003   14.063928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168484    4.764070   14.087622    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.660813    6.587705   14.893861    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884645    4.393642   14.890351    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372915    6.200859   15.742848    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.191877    8.433095   15.754049    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.073678    5.792598   16.637937    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893688    8.063427   16.559378    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769525    5.478260   17.433983    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.568441    7.668281   17.511826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505885    5.113164   18.162713    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287603    7.303385   18.199991    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992524    7.032781   18.940648    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:00:51  -137.753999  -1.79
iter:   2 16:02:28  -149.522243  -1.64  -1.99
iter:   3 16:04:01  -136.309563  -2.09  -1.71
iter:   4 16:05:31  -134.689355  -2.79  -2.18
iter:   5 16:07:01  -134.540485  -3.27  -2.62
iter:   6 16:08:34  -134.509881c -3.69  -2.73
iter:   7 16:10:19  -134.479799c -4.15  -2.85
iter:   8 16:11:49  -134.473046c -4.24  -3.01
iter:   9 16:13:19  -134.472635c -4.40  -3.13
iter:  10 16:14:51  -134.470299c -5.02  -3.25
iter:  11 16:17:05  -134.474873c -5.23  -3.29
iter:  12 16:18:34  -134.468943c -4.92  -3.31
iter:  13 16:20:03  -134.469219c -5.33  -3.61
iter:  14 16:21:53  -134.468906c -5.80  -3.72
iter:  15 16:23:26  -134.469275c -5.89  -3.75
iter:  16 16:25:01  -134.468826c -5.90  -3.91
iter:  17 16:26:32  -134.469043c -6.31  -4.03c
iter:  18 16:28:03  -134.468642c -6.59  -4.08c
iter:  19 16:29:34  -134.469157c -6.72  -4.11c
iter:  20 16:31:05  -134.468697c -7.01  -4.09c
iter:  21 16:32:40  -134.468890c -7.01  -4.23c
iter:  22 16:34:10  -134.468689c -7.03  -4.26c
iter:  23 16:36:04  -134.468791c -7.29  -4.46c
iter:  24 16:38:04  -134.468629c -7.36  -4.51c
iter:  25 16:40:17  -134.468809c -7.63c -4.64c

Converged after 25 iterations.

Dipole moment: (-162.004293, -0.311159, 0.053491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.187654
Potential:      +34.520352
External:        +0.000000
XC:             +67.816092
Entropy (-ST):   -2.524140
Local:           -3.355529
--------------------------
Free energy:   -135.730879
Extrapolated:  -134.468809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43727    1.48323
  0   350     -0.42552    1.43692
  0   351     -0.39671    1.31349
  0   352     -0.37900    1.23158

  1   349     -0.38225    1.24687
  1   350     -0.36800    1.17887
  1   351     -0.33454    1.01352
  1   352     -0.32674    0.97454


Fermi level: -0.33183

No gap

Forces in eV/Ang:
  0 Pd    0.01463   -0.03914    0.02993
  1 Pd    0.04991   -0.00828    0.02068
  2 Pd    0.02072   -0.01525   -0.03751
  3 Au    0.01465   -0.02985   -0.12563
  4 Pd   -0.02570    0.04563   -0.06343
  5 Pd   -0.04210    0.02090   -0.04983
  6 Pd   -0.01875   -0.02834    0.13072
  7 Pd    0.00118   -0.01089    0.18293
  8 Pd   -0.04669    0.00014   -0.06523
  9 Pd   -0.06031   -0.00398   -0.01990
 10 Pd    0.02745    0.03836   -0.03576
 11 Pd    0.00379   -0.04763   -0.06722
 12 Au   -0.00311   -0.01301    0.06358
 13 Pd    0.03466   -0.04267    0.11522
 14 Pd   -0.03180    0.00017    0.03923
 15 Pd   -0.01393   -0.00483    0.01759
 16 Pd    0.05896   -0.05787   -0.03149
 17 Pd    0.08498   -0.08465   -0.07238
 18 Au    0.02452   -0.08085    0.12635
 19 Pd    0.03852   -0.09268   -0.00581
 20 Pd   -0.00490    0.05182   -0.03465
 21 Au   -0.09540    0.03688    0.08114
 22 Pd   -0.02822    0.11298   -0.04619
 23 Pd   -0.14219    0.01567    0.00361
 24 Pd    0.04134   -0.04488   -0.03379
 25 Pd    0.02708   -0.03352    0.00432
 26 Pd    0.00517   -0.02534   -0.00765
 27 Au    0.03178   -0.00643   -0.09504
 28 Pd   -0.05579    0.03224   -0.07920
 29 Pd   -0.07666    0.06018   -0.08044
 30 Pd    0.02065   -0.01501    0.12424
 31 Pd    0.00723    0.04647    0.16565
 32 Au   -0.03357    0.04361   -0.02949
 33 Pd   -0.00094    0.07650   -0.04544
 34 Pd   -0.09161    0.01076    0.00424
 35 Pd    0.02479   -0.00513   -0.01202
 36 Au    0.08565    0.02459    0.07191
 37 Pd   -0.05208    0.00506    0.03328
 38 Pd    0.01166    0.08108   -0.04636
 39 Au    0.00272   -0.04836   -0.03787
 40 Au    0.01010   -0.00279   -0.05644
 41 Pd    0.01346   -0.05995   -0.18523
 42 Pd    0.03069    0.00690    0.02419
 43 Au    0.04407    0.01459    0.10833
 44 Pd    0.01257   -0.02140    0.01621
 45 Pd    0.03795   -0.02577    0.00895
 46 Pd    0.04871    0.12116   -0.02049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286676    0.005056   10.084357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071588    2.189613   10.098760    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585587    4.022640   10.837110    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827192    1.812237   10.725532    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268458    3.659667   11.566608    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480783    1.482230   11.585063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956923    3.327044   12.453427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152400    1.129252   12.448598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694283    2.932770   13.276028    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934061    0.742025   13.244393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358437    2.570890   14.079781    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574620    0.387121   14.095539    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062217    2.221264   14.898993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250643    0.015889   14.894429    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826400    1.854571   15.716518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591921    4.021514   15.736365    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503575    1.461000   16.527317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287201    3.667926   16.591290    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194569    1.119862   17.568205    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007200    3.265234   17.405475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915054    0.740065   18.206314    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646231    2.963311   18.283297    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550292    0.400374   18.938953    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.294751    2.572207   18.922332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891958    4.398325   10.085042    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656667    6.580598   10.094637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185948    8.433332   10.813773    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401388    6.192290   10.706187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860739    8.060366   11.558108    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089037    5.864807   11.550605    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514545    7.723191   12.443909    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755540    5.497682   12.455168    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272047    7.322894   13.256540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487539    5.089556   13.258746    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990247    6.955647   14.059535    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169695    4.765407   14.084015    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.672606    6.590405   14.902536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880050    4.394792   14.890860    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371979    6.209341   15.736989    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192004    8.428601   15.752615    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075074    5.778804   16.644114    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901056    8.053742   16.532043    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775013    5.475612   17.448156    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576438    7.664937   17.551989    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511110    5.106537   18.159255    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293849    7.295373   18.202076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003306    7.064115   18.924390    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:42:35  -134.889219  -2.18
iter:   2 16:44:05  -136.291023  -2.59  -2.46
iter:   3 16:45:59  -134.924092  -2.87  -2.18
iter:   4 16:47:28  -134.555925  -3.56  -2.46
iter:   5 16:48:57  -134.538916  -3.98  -2.96
iter:   6 16:50:39  -134.530519c -4.38  -3.02
iter:   7 16:52:13  -134.527384c -4.43  -3.20
iter:   8 16:53:45  -134.527379c -4.81  -3.34
iter:   9 16:55:13  -134.527156c -5.17  -3.44
iter:  10 16:56:45  -134.525883c -5.13  -3.57
iter:  11 16:58:15  -134.527227c -5.47  -3.61
iter:  12 16:59:45  -134.525992c -5.80  -3.74
iter:  13 17:01:27  -134.525865c -6.10  -3.89
iter:  14 17:03:00  -134.526298c -6.16  -3.97
iter:  15 17:04:31  -134.525874c -6.22  -4.04c
iter:  16 17:06:01  -134.525925c -6.60  -4.18c
iter:  17 17:07:31  -134.525969c -6.86  -4.24c
iter:  18 17:09:03  -134.525742c -6.86  -4.29c
iter:  19 17:10:32  -134.525984c -7.24  -4.34c
iter:  20 17:12:13  -134.525843c -7.19  -4.44c
iter:  21 17:13:57  -134.525817c -7.41c -4.59c

Converged after 21 iterations.

Dipole moment: (-161.366097, 0.075892, 0.048911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.278518
Potential:      +36.163074
External:        +0.000000
XC:             +68.183639
Entropy (-ST):   -2.512580
Local:           -3.337723
--------------------------
Free energy:   -135.782107
Extrapolated:  -134.525817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44764    1.47698
  0   350     -0.43569    1.42952
  0   351     -0.40861    1.31303
  0   352     -0.39094    1.23131

  1   349     -0.39598    1.25503
  1   350     -0.38010    1.17939
  1   351     -0.34495    1.00564
  1   352     -0.33618    0.96179


Fermi level: -0.34383

No gap

Forces in eV/Ang:
  0 Pd    0.01767   -0.02843    0.01942
  1 Pd    0.03811   -0.01698   -0.00026
  2 Pd   -0.00461    0.02089   -0.04849
  3 Au   -0.03924   -0.00093   -0.05242
  4 Pd    0.02102    0.00063    0.00192
  5 Pd    0.01765   -0.02633    0.00456
  6 Pd   -0.00010   -0.00503    0.03407
  7 Pd   -0.02872   -0.00351    0.07749
  8 Pd   -0.02567   -0.00823   -0.01878
  9 Pd   -0.04494    0.00903   -0.00217
 10 Pd   -0.00894    0.02793   -0.02433
 11 Pd    0.00309   -0.00473   -0.07001
 12 Au    0.01748   -0.05179    0.10263
 13 Pd    0.03929   -0.00688    0.12912
 14 Pd    0.01040   -0.03862    0.00252
 15 Pd    0.01567   -0.02265    0.00113
 16 Pd    0.00260   -0.01821   -0.02529
 17 Pd    0.01556   -0.05842   -0.05630
 18 Au   -0.03782   -0.04823    0.03402
 19 Pd   -0.05247    0.00854   -0.02477
 20 Pd   -0.00871   -0.00804   -0.05628
 21 Au   -0.03642    0.04037    0.01119
 22 Pd   -0.00091    0.05725   -0.02517
 23 Pd   -0.02078    0.00698    0.04755
 24 Pd    0.01839   -0.03057   -0.00425
 25 Pd    0.03432   -0.02553   -0.01524
 26 Pd   -0.03301    0.01110   -0.02657
 27 Au   -0.01853    0.03624   -0.03812
 28 Pd    0.00136   -0.01182    0.00039
 29 Pd    0.00071   -0.00406   -0.00506
 30 Pd    0.02454   -0.00306    0.05066
 31 Pd   -0.03651    0.03952    0.06960
 32 Au   -0.01688    0.00846   -0.03021
 33 Pd    0.00190    0.06162   -0.01437
 34 Pd   -0.04686    0.00259   -0.02327
 35 Pd   -0.01229    0.01409   -0.02910
 36 Au    0.01158   -0.02376    0.08757
 37 Pd   -0.00333    0.02183    0.07479
 38 Pd    0.04809   -0.00582    0.01025
 39 Au    0.01085   -0.01648   -0.00850
 40 Au    0.02452    0.04098   -0.04582
 41 Pd    0.00040   -0.00887   -0.07320
 42 Pd   -0.00317    0.05400   -0.02728
 43 Au   -0.01548    0.02355    0.02313
 44 Pd    0.02561   -0.00469   -0.00077
 45 Pd    0.07046   -0.03321    0.00705
 46 Pd    0.03466    0.02309    0.00507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289941    0.000544   10.095064    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077667    2.186450   10.107904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585271    4.023997   10.831401    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825681    1.809767   10.707446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269168    3.661093   11.558655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480894    1.481049   11.579479    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955689    3.327871   12.460479    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146708    1.130837   12.463463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689442    2.931509   13.270583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929659    0.744328   13.240300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356118    2.576016   14.074176    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573781    0.386910   14.084111    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062854    2.213971   14.914597    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255116    0.015322   14.914363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.829483    1.851565   15.716739    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593453    4.017550   15.737833    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507448    1.456429   16.520554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292470    3.657385   16.584868    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192473    1.112397   17.591614    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004167    3.260348   17.404513    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915005    0.741403   18.198679    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634762    2.972721   18.294470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546132    0.414257   18.928138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.279983    2.574443   18.921120    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897367    4.392989   10.091118    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661038    6.574997   10.101017    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182273    8.434206   10.809719    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401770    6.193780   10.689523    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858314    8.059920   11.548659    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087441    5.866340   11.539919    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514709    7.724218   12.452602    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749918    5.503927   12.468571    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267563    7.324099   13.249252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488430    5.097122   13.253041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982633    6.955347   14.053862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167664    4.768353   14.078560    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677195    6.587677   14.916449    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879196    4.398246   14.900049    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377543    6.210015   15.737033    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.193318    8.425910   15.752211    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.078794    5.777024   16.643397    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904625    8.049605   16.514535    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776377    5.481266   17.451130    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576943    7.665742   17.572554    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516924    5.103140   18.156632    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305322    7.287542   18.203798    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.011956    7.079463   18.917097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:28  -134.609065  -2.59
iter:   2 17:18:23  -134.589927  -3.32  -2.84
iter:   3 17:20:20  -134.608209c -3.83  -2.91
iter:   4 17:22:19  -134.552611c -4.22  -2.85
iter:   5 17:24:12  -134.548177c -4.66  -3.14
iter:   6 17:26:17  -134.547081c -4.81  -3.33
iter:   7 17:28:16  -134.546926c -4.94  -3.45
iter:   8 17:30:09  -134.546717c -5.26  -3.60
iter:   9 17:32:07  -134.548118c -5.54  -3.71
iter:  10 17:33:37  -134.546530c -5.65  -3.72
iter:  11 17:35:08  -134.546949c -5.80  -3.58
iter:  12 17:36:41  -134.546446c -5.98  -3.88
iter:  13 17:38:10  -134.546482c -6.41  -4.06c
iter:  14 17:39:44  -134.546390c -6.63  -4.12c
iter:  15 17:41:34  -134.546631c -6.46  -4.21c
iter:  16 17:43:09  -134.545886c -6.58  -4.24c
iter:  17 17:44:42  -134.546341c -6.87  -4.03c
iter:  18 17:46:15  -134.546281c -7.27  -4.50c
iter:  19 17:47:46  -134.546299c -7.51c -4.62c

Converged after 19 iterations.

Dipole moment: (-160.842008, 0.288139, 0.050420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.611002
Potential:      +36.352563
External:        +0.000000
XC:             +68.304003
Entropy (-ST):   -2.508013
Local:           -3.337856
--------------------------
Free energy:   -135.800306
Extrapolated:  -134.546299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45458    1.47608
  0   350     -0.44187    1.42546
  0   351     -0.41511    1.30998
  0   352     -0.39831    1.23223

  1   349     -0.40384    1.25818
  1   350     -0.38808    1.18328
  1   351     -0.35170    1.00347
  1   352     -0.34117    0.95085


Fermi level: -0.35100

No gap

Forces in eV/Ang:
  0 Pd    0.00457   -0.00097   -0.00226
  1 Pd    0.00149   -0.01278   -0.01218
  2 Pd    0.00351    0.00142   -0.01564
  3 Au    0.00702   -0.01773    0.00078
  4 Pd    0.01018    0.00437    0.00193
  5 Pd   -0.00187   -0.01064   -0.00535
  6 Pd   -0.00695   -0.00729    0.04707
  7 Pd   -0.01692    0.00743    0.04897
  8 Pd   -0.01242    0.01857   -0.02590
  9 Pd   -0.03867    0.00262   -0.01524
 10 Pd   -0.00054    0.01100   -0.02197
 11 Pd    0.01847   -0.01897   -0.04466
 12 Au    0.02031    0.00115    0.02116
 13 Pd    0.01022   -0.02708    0.07142
 14 Pd    0.01764   -0.02064   -0.00057
 15 Pd    0.01407   -0.01874   -0.00051
 16 Pd   -0.02770    0.00815   -0.00180
 17 Pd   -0.00900   -0.02189   -0.02970
 18 Au   -0.03834   -0.02947    0.02466
 19 Pd   -0.04633    0.02257   -0.00213
 20 Pd   -0.00789    0.00915   -0.04829
 21 Au   -0.02801    0.03661   -0.02493
 22 Pd   -0.00562    0.03753   -0.01412
 23 Pd    0.01437   -0.00053    0.03834
 24 Pd    0.00444   -0.00183   -0.00218
 25 Pd    0.00706   -0.01196   -0.01599
 26 Pd   -0.00899    0.00153   -0.02099
 27 Au    0.00497    0.00241   -0.00506
 28 Pd    0.00208   -0.00660    0.00072
 29 Pd    0.00236   -0.00816   -0.00628
 30 Pd    0.00625   -0.00849    0.05194
 31 Pd   -0.01072    0.01696    0.02329
 32 Au   -0.00644    0.01868   -0.01263
 33 Pd   -0.02760    0.03176   -0.01744
 34 Pd   -0.01659    0.01424   -0.02637
 35 Pd    0.00891   -0.02732   -0.01423
 36 Au    0.01546   -0.00350    0.01958
 37 Pd   -0.00824   -0.01719    0.04621
 38 Pd    0.03442   -0.02431    0.02019
 39 Au    0.01036   -0.02150   -0.01095
 40 Au    0.01273    0.02476   -0.04270
 41 Pd   -0.00547    0.03186   -0.02103
 42 Pd    0.00068    0.03087   -0.00867
 43 Au    0.00488   -0.00222    0.00752
 44 Pd    0.01228    0.01187   -0.01196
 45 Pd    0.03301   -0.01818    0.01050
 46 Pd    0.04143   -0.01000    0.01554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292437   -0.001771   10.102613    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080797    2.182646   10.113640    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585826    4.024078   10.826883    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827990    1.804829   10.695577    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270178    3.663122   11.552101    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479462    1.479884   11.573555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953743    3.327590   12.472044    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140819    1.133579   12.479724    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684634    2.933959   13.262416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922063    0.746344   13.234264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354640    2.580496   14.067206    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575935    0.383839   14.071002    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065662    2.210350   14.925904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258600    0.010773   14.936142    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.834396    1.847864   15.716796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596055    4.012352   15.739173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505971    1.455004   16.515979    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294529    3.648007   16.577762    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186713    1.103798   17.613086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996809    3.259385   17.404736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913995    0.744623   18.187294    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.622472    2.984579   18.298922    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541731    0.428978   18.918168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271083    2.575916   18.923835    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901599    4.389949   10.096278    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663865    6.569769   10.104673    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179543    8.434463   10.804360    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404125    6.193350   10.677121    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856531    8.059205   11.540694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086288    5.866528   11.530101    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514644    7.723663   12.465564    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745532    5.509594   12.479568    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.263507    7.327525   13.242517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484589    5.105467   13.245831    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976119    6.957210   14.046134    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168030    4.765784   14.073197    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.682983    6.586218   14.926851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877421    4.397203   14.911403    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385182    6.207064   15.739874    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.195080    8.421283   15.750666    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082742    5.777324   16.638081    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906890    8.051843   16.500381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777942    5.488131   17.453629    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579152    7.664614   17.589546    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.522373    5.102505   18.152420    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316440    7.279861   18.206550    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.024255    7.089384   18.913338    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:50:00  -134.620514  -2.62
iter:   2 17:51:32  -135.768422  -3.05  -2.77
iter:   3 17:53:01  -134.570560  -3.41  -2.24
iter:   4 17:54:29  -134.555592  -4.18  -3.08
iter:   5 17:56:12  -134.554443c -4.63  -3.29
iter:   6 17:57:43  -134.555365c -4.78  -3.33
iter:   7 17:59:19  -134.553489c -4.91  -3.49
iter:   8 18:01:03  -134.553459c -5.40  -3.67
iter:   9 18:02:49  -134.553876c -5.53  -3.83
iter:  10 18:04:41  -134.552712c -5.77  -3.88
iter:  11 18:06:27  -134.553225c -6.03  -3.90
iter:  12 18:07:59  -134.553059c -6.37  -4.12c
iter:  13 18:09:31  -134.552995c -6.50  -4.24c
iter:  14 18:11:03  -134.552926c -6.65  -4.40c
iter:  15 18:12:32  -134.552915c -6.99  -4.50c
iter:  16 18:14:00  -134.553242c -7.19  -4.53c
iter:  17 18:15:20  -134.552942c -7.43c -4.37c

Converged after 17 iterations.

Dipole moment: (-160.048234, 0.749206, 0.051802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.261706
Potential:      +36.860192
External:        +0.000000
XC:             +68.430566
Entropy (-ST):   -2.505075
Local:           -3.329457
--------------------------
Free energy:   -135.805480
Extrapolated:  -134.552942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45908    1.47408
  0   350     -0.44573    1.42072
  0   351     -0.41946    1.30700
  0   352     -0.40348    1.23297

  1   349     -0.40899    1.25888
  1   350     -0.39434    1.18933
  1   351     -0.35691    1.00450
  1   352     -0.34394    0.93968


Fermi level: -0.35601

No gap

Forces in eV/Ang:
  0 Pd   -0.01110    0.00947    0.00951
  1 Pd   -0.01093   -0.00059    0.01126
  2 Pd    0.00452   -0.00590    0.00506
  3 Au    0.00344   -0.00136    0.02877
  4 Pd    0.00231   -0.00851    0.01824
  5 Pd    0.01008   -0.00250    0.00177
  6 Pd    0.00265    0.00246   -0.02446
  7 Pd   -0.00973    0.00117   -0.03051
  8 Pd    0.00764    0.01025    0.01821
  9 Pd    0.00758    0.00025    0.00252
 10 Pd   -0.01024   -0.01391    0.00756
 11 Pd    0.00277    0.01537    0.00848
 12 Au    0.00374   -0.00791   -0.00529
 13 Pd   -0.00678   -0.00375   -0.00326
 14 Pd    0.00228    0.00175   -0.04025
 15 Pd    0.00659    0.01125   -0.02582
 16 Pd   -0.01540    0.02638    0.01421
 17 Pd   -0.02676    0.01770    0.01528
 18 Au   -0.02091    0.00022   -0.00535
 19 Pd   -0.03760    0.02818    0.02103
 20 Pd   -0.00513   -0.00307   -0.01019
 21 Au    0.01469    0.01875   -0.03051
 22 Pd   -0.00354    0.00323   -0.00204
 23 Pd    0.02599    0.01431    0.01031
 24 Pd   -0.00991   -0.00187    0.01945
 25 Pd   -0.00017    0.00958    0.00749
 26 Pd    0.00640   -0.00091   -0.00240
 27 Au    0.00209   -0.00686    0.02001
 28 Pd    0.01243   -0.01308    0.01495
 29 Pd    0.00884   -0.01347    0.02120
 30 Pd    0.00196    0.00163   -0.02846
 31 Pd   -0.00334   -0.01495   -0.02924
 32 Au    0.00231   -0.00849    0.01893
 33 Pd   -0.00819   -0.01444    0.01651
 34 Pd    0.02199    0.00291   -0.00686
 35 Pd   -0.00923   -0.00630   -0.00068
 36 Au   -0.00857   -0.01563   -0.00327
 37 Pd    0.02552   -0.00999   -0.00439
 38 Pd    0.00788   -0.03673   -0.01149
 39 Au   -0.00079   -0.00655   -0.01275
 40 Au    0.00255    0.01634   -0.01387
 41 Pd   -0.00198    0.02316    0.04080
 42 Pd   -0.00446    0.01073   -0.01222
 43 Au   -0.00238   -0.00573   -0.00537
 44 Pd    0.00453   -0.00123    0.00286
 45 Pd   -0.00058    0.00224    0.01167
 46 Pd    0.02087   -0.02656    0.00255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291140   -0.000679   10.100792    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079443    2.183101   10.111860    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586215    4.023730   10.827503    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827600    1.805420   10.701246    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270575    3.662258   11.555708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480517    1.479438   11.575333    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954314    3.327268   12.469319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141069    1.132972   12.475712    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685772    2.934788   13.264726    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922579    0.745913   13.235624    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354436    2.578784   14.068747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576411    0.384833   14.073001    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066136    2.210257   14.924034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258027    0.010398   14.933855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.833672    1.847892   15.713878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596398    4.013850   15.736868    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504102    1.457598   16.518267    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291753    3.650562   16.579058    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.184964    1.104413   17.606873    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993671    3.262749   17.405905    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913343    0.743948   18.187247    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.625749    2.984345   18.293940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542607    0.427015   18.920456    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.276262    2.576643   18.926260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899884    4.390322   10.095657    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663619    6.571385   10.102946    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180256    8.434307   10.804712    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403762    6.193400   10.682293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858003    8.058177   11.544384    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087075    5.865228   11.534538    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515578    7.723326   12.462484    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746013    5.507797   12.475897    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.264410    7.326820   13.245229    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483902    5.104089   13.248276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978415    6.957563   14.046840    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167622    4.764984   14.073966    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681581    6.585276   14.925246    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879385    4.396162   14.910406    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385383    6.204385   15.738934    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.194823    8.421034   15.749435    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082522    5.780236   16.635767    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905771    8.054170   16.505961    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777243    5.488715   17.451081    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578546    7.664700   17.583914    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521689    5.103143   18.153571    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.314968    7.281439   18.207119    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.024273    7.083911   18.915770    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:17:18  -134.608694  -3.60
iter:   2 18:18:37  -135.239521  -3.42  -2.92
iter:   3 18:19:57  -134.567679  -3.69  -2.30
iter:   4 18:21:17  -134.554634  -4.87  -3.23
iter:   5 18:22:37  -134.554429c -5.53  -3.63
iter:   6 18:23:57  -134.553900c -5.88  -3.78
iter:   7 18:25:38  -134.553790c -5.95  -3.91
iter:   8 18:27:05  -134.553884c -6.17  -4.05c
iter:   9 18:28:24  -134.553614c -6.69  -4.20c
iter:  10 18:29:44  -134.554040c -6.70  -4.22c
iter:  11 18:31:03  -134.553796c -6.85  -4.31c
iter:  12 18:32:23  -134.553862c -7.17  -4.50c
iter:  13 18:33:42  -134.553840c -7.48c -4.58c

Converged after 13 iterations.

Dipole moment: (-160.233242, 0.711808, 0.052164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.629220
Potential:      +36.332092
External:        +0.000000
XC:             +68.357131
Entropy (-ST):   -2.507227
Local:           -3.360229
--------------------------
Free energy:   -135.807453
Extrapolated:  -134.553840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45658    1.47453
  0   350     -0.44401    1.42439
  0   351     -0.41682    1.30685
  0   352     -0.40087    1.23298

  1   349     -0.40637    1.25879
  1   350     -0.39147    1.18807
  1   351     -0.35454    1.00568
  1   352     -0.34185    0.94229


Fermi level: -0.35340

No gap

Forces in eV/Ang:
  0 Pd   -0.00007   -0.00032    0.01011
  1 Pd    0.00025   -0.00444    0.01303
  2 Pd    0.00252   -0.00297   -0.00391
  3 Au    0.00261   -0.00259    0.01127
  4 Pd   -0.00235   -0.00108    0.00500
  5 Pd   -0.00118    0.00227   -0.00355
  6 Pd   -0.00305   -0.00145    0.00460
  7 Pd   -0.00301   -0.00093    0.00710
  8 Pd    0.00136    0.00513   -0.00366
  9 Pd   -0.00368   -0.00298   -0.00741
 10 Pd    0.00249   -0.01101    0.00117
 11 Pd    0.00712   -0.00324   -0.00002
 12 Au   -0.00522    0.00051    0.00342
 13 Pd   -0.00703   -0.00479    0.00570
 14 Pd   -0.00656   -0.00145   -0.01387
 15 Pd    0.00566    0.00164   -0.01077
 16 Pd   -0.00639    0.00928    0.00278
 17 Pd    0.00281    0.00226    0.00093
 18 Au   -0.00364   -0.00532    0.00011
 19 Pd   -0.01937    0.00435    0.01188
 20 Pd   -0.00487    0.00517   -0.01599
 21 Au   -0.00080    0.00556   -0.02310
 22 Pd   -0.00805    0.02035   -0.01198
 23 Pd   -0.00129    0.00984    0.00478
 24 Pd    0.00172   -0.00581    0.01235
 25 Pd    0.00285   -0.00400    0.00859
 26 Pd    0.00207   -0.00483   -0.00203
 27 Au    0.00408   -0.00420    0.00852
 28 Pd    0.00046   -0.00572    0.00077
 29 Pd   -0.00171   -0.00093    0.00501
 30 Pd   -0.00114   -0.00330    0.00790
 31 Pd   -0.00069   -0.00207   -0.00296
 32 Au   -0.00200   -0.00013    0.00287
 33 Pd   -0.00488   -0.00098   -0.00462
 34 Pd    0.01421    0.00024   -0.00702
 35 Pd    0.00513   -0.01220   -0.00405
 36 Au   -0.00746    0.00909   -0.00567
 37 Pd   -0.00404   -0.00580    0.00015
 38 Pd    0.00658   -0.01116    0.00107
 39 Au   -0.00159   -0.00294    0.00097
 40 Au    0.00188    0.00643   -0.01146
 41 Pd    0.00443    0.01251   -0.00206
 42 Pd   -0.00112    0.00759   -0.00695
 43 Au    0.00381   -0.00453    0.00122
 44 Pd    0.00552    0.00478    0.00208
 45 Pd    0.00701    0.00153   -0.00034
 46 Pd    0.01584    0.00401   -0.01276

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.724    39.724   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    187.229   187.229   1.2% |
Hamiltonian:                                27.201     0.160   0.0% |
 Atomic:                                     4.293     3.026   0.0% |
  XC Correction:                             1.267     1.267   0.0% |
 Calculate atomic Hamiltonians:             15.582    15.582   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 7.046     7.046   0.0% |
LCAO initialization:                       142.479     0.398   0.0% |
 LCAO eigensolver:                           8.257     0.001   0.0% |
  Calculate projections:                     0.092     0.092   0.0% |
  DenseAtomicCorrection:                     0.066     0.066   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.738     0.738   0.0% |
  Potential matrix:                          7.307     7.307   0.0% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             132.016   132.016   0.9% |
 Set positions (LCAO WFS):                   1.808     0.425   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.929     0.929   0.0% |
  ST tci:                                    0.360     0.360   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.686     0.686   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               14852.644   752.226   4.9% |-|
 Davidson:                               12445.285  2573.100  16.8% |------|
  Apply H:                                1132.637  1117.825   7.3% |--|
   HMM T:                                   14.812    14.812   0.1% |
  Subspace diag:                          2103.111     0.041   0.0% |
   calc_h_matrix:                         1486.662   361.211   2.4% ||
    Apply H:                              1125.451  1109.513   7.2% |--|
     HMM T:                                 15.938    15.938   0.1% |
   diagonalize:                             40.713    40.713   0.3% |
   rotate_psi:                             575.695   575.695   3.8% |-|
  calc. matrices:                         4591.772  2376.632  15.5% |-----|
   Apply H:                               2215.140  2186.088  14.3% |-----|
    HMM T:                                  29.052    29.052   0.2% |
  diagonalize:                             864.011   864.011   5.6% |-|
  rotate_psi:                             1180.654  1180.654   7.7% |--|
 Density:                                 1028.784     0.008   0.0% |
  Atomic density matrices:                   3.772     3.772   0.0% |
  Mix:                                     380.429   380.429   2.5% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          644.400   644.392   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              574.296     2.686   0.0% |
  Atomic:                                   80.623    55.554   0.4% |
   XC Correction:                           25.069    25.069   0.2% |
  Calculate atomic Hamiltonians:           338.481   338.481   2.2% ||
  Communicate:                               1.778     1.778   0.0% |
  Poisson:                                   1.748     1.748   0.0% |
  XC 3D grid:                              148.980   148.980   1.0% |
 Orthonormalize:                            52.052     0.003   0.0% |
  calc_s_matrix:                             8.759     8.759   0.1% |
  inverse-cholesky:                          0.705     0.705   0.0% |
  projections:                              28.757    28.757   0.2% |
  rotate_psi_s:                             13.828    13.828   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      71.607    71.607   0.5% |
-------------------------------------------------------------------
Total:                                             15321.617 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 18:34:05 2023
