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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 04:15:10 2023
Arch:   x86_64
Pid:    68370
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: -10381091.531122

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: 222.27 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     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 Au     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     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 Au    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 Pd     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 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    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 Pd     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 Pd    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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 04:18:27  -177.857528
iter:   2 04:19:31  -165.836560  -1.31  -1.20
iter:   3 04:20:34  -158.225715  -1.52  -1.27
iter:   4 04:21:38  -156.071883  -0.62  -1.32
iter:   5 04:22:42  -150.435344  -1.32  -1.58
iter:   6 04:23:45  -141.900106  -2.04  -1.69
iter:   7 04:24:48  -139.229737  -2.25  -1.83
iter:   8 04:25:50  -138.590694  -2.22  -1.90
iter:   9 04:26:54  -138.322935  -2.51  -1.98
iter:  10 04:27:57  -137.805989  -2.60  -2.04
iter:  11 04:29:00  -137.694791  -3.13  -2.17
iter:  12 04:30:03  -137.511290c -2.74  -2.21
iter:  13 04:31:07  -137.344020c -3.21  -2.39
iter:  14 04:32:10  -137.311718c -3.48  -2.46
iter:  15 04:33:14  -137.297974c -3.80  -2.58
iter:  16 04:34:18  -137.294359c -3.76  -2.67
iter:  17 04:35:18  -137.282473c -4.25  -2.71
iter:  18 04:36:17  -137.271913c -4.45  -2.77
iter:  19 04:37:17  -137.267742c -4.23  -2.85
iter:  20 04:38:16  -137.267627c -4.53  -2.94
iter:  21 04:39:17  -137.268142c -5.20  -3.04
iter:  22 04:40:18  -137.266847c -4.81  -3.09
iter:  23 04:41:18  -137.290162c -4.80  -3.22
iter:  24 04:42:28  -137.265867c -4.77  -3.00
iter:  25 04:43:38  -137.265368c -5.71  -3.46
iter:  26 04:44:43  -137.265007c -5.91  -3.60
iter:  27 04:45:44  -137.264741c -5.44  -3.70
iter:  28 04:46:46  -137.264421c -6.31  -3.90
iter:  29 04:47:48  -137.264696c -6.40  -4.03c
iter:  30 04:48:46  -137.264241c -6.65  -3.89
iter:  31 04:49:40  -137.264157c -6.71  -4.13c
iter:  32 04:50:34  -137.264088c -7.17  -4.27c
iter:  33 04:51:28  -137.264043c -7.18  -4.32c
iter:  34 04:52:22  -137.264005c -7.21  -4.45c
iter:  35 04:53:15  -137.264024c -7.69c -4.64c

Converged after 35 iterations.

Dipole moment: (-158.461431, -1.542957, 0.007031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -224.709399
Potential:      +23.333456
External:        +0.000000
XC:             +68.897323
Entropy (-ST):   -2.648571
Local:           -3.461118
--------------------------
Free energy:   -138.588309
Extrapolated:  -137.264024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39789    1.49741
  0   358     -0.37114    1.39024
  0   359     -0.36443    1.36143
  0   360     -0.30951    1.10356

  1   357     -0.33480    1.22641
  1   358     -0.32181    1.16396
  1   359     -0.30436    1.07803
  1   360     -0.27742    0.94358


Fermi level: -0.28872

No gap

Forces in eV/Ang:
  0 Pd    0.06340   -0.03676    0.29564
  1 Au   -0.20362    0.01806   -0.11489
  2 Pd    0.04088    0.09451    0.10580
  3 Au    0.40799   -0.00763   -0.52649
  4 Pd   -0.20742    0.04107   -0.30500
  5 Pd    0.07315    0.21729   -0.41188
  6 Pd   -0.07680    0.34751    0.04193
  7 Pd   -0.19789    0.06390   -0.00043
  8 Pd    0.24917    0.42133   -0.00566
  9 Au   -0.35076   -0.24265   -0.02144
 10 Pd    0.02196    0.03535    0.08446
 11 Au    0.24908   -0.04642    0.11335
 12 Pd   -0.29870   -0.15288   -0.14205
 13 Pd    0.20230    0.02640    0.14503
 14 Au    0.03215    0.13940    0.18203
 15 Pd    0.07921    0.20173    0.00114
 16 Pd    0.36149    0.09516    0.12401
 17 Pd   -0.27907   -0.19196    0.17367
 18 Pd   -0.05054   -0.13880    0.21497
 19 Au   -0.03924   -0.13178    0.83943
 20 Pd   -0.14718   -0.14532    0.05044
 21 Pd    0.16188    0.18058    0.03940
 22 Au   -0.00444   -0.01348    0.05820
 23 Pd   -0.01448    0.11270   -0.41540
 24 Pd    0.08431    0.16085    0.39688
 25 Pd    0.02548   -0.15763    0.35876
 26 Pd   -0.07090   -0.29770   -0.02061
 27 Pd    0.06135   -0.02686    0.06141
 28 Pd   -0.08607   -0.23661   -0.51676
 29 Pd    0.02563    0.12688   -0.35493
 30 Au    0.08589   -0.07995   -0.24510
 31 Pd   -0.13582   -0.07271   -0.09975
 32 Pd    0.02842   -0.03261    0.01238
 33 Pd   -0.06967   -0.17993    0.03916
 34 Pd    0.09244   -0.11730   -0.04747
 35 Au   -0.08345   -0.09273   -0.18822
 36 Pd    0.02193   -0.22869    0.10784
 37 Pd    0.29147    0.16456   -0.32195
 38 Pd   -0.31393    0.13991    0.05561
 39 Pd   -0.29492   -0.01890    0.10285
 40 Au    0.04583    0.25404    0.26764
 41 Pd    0.10705   -0.25182    0.14781
 42 Pd    0.30547    0.05317    0.26903
 43 Pd    0.15977   -0.12888    0.15248
 44 Pd    0.00422   -0.05149   -0.15296
 45 Pd   -0.07141    0.04953   -0.05779
 46 Pd   -0.24107    0.05203   -0.25692
 47 Pd   -0.04074    0.08203   -0.28785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287226   -0.003676   10.029564    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.055710    2.200451    9.988511    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592195    4.040300   10.829967    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833719    1.831442   10.766737    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260144    3.668515   11.608274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493014    1.487493   11.597585    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965985    3.332718   12.462353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158690    1.105713   12.458117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715431    2.973660   13.276981    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.860252    0.708616   13.275402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385489    2.568621   14.105380    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613014    0.361799   14.108269    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046202    2.183357   14.902115    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301116    0.002640   14.930823    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796135    1.846145   15.753909    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596028    4.051022   15.735820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521849    1.475279   16.567494    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.252979    3.645213   16.572460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173425    1.085442   17.395977    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969742    3.284789   17.458423    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880610    0.718350   18.198911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706701    2.949584   18.197806    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587663    0.365093   19.019073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381845    2.576356   18.971713    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879689    4.413375   10.039688    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668992    6.580172   10.035876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171389    8.398369   10.817325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389428    6.226808   10.825528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862651    8.038037   11.587097    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078635    5.875741   11.603280    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.572626    7.687263   12.433650    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755269    5.489342   12.448185    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283728    7.325556   13.278784    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478732    5.112178   13.281463    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982909    6.950646   14.092186    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.170134    4.754457   14.078111    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668638    6.573066   14.927104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900405    4.413746   14.884125    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351900    6.243486   15.741267    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148986    8.426250   15.745992    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080655    5.888457   16.581857    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881963    8.036517   16.569874    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799398    5.501930   17.401383    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580014    7.682370   17.389728    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486122    5.125023   18.178571    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273745    7.333770   18.188087    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154372    4.768934   18.987561    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969591    6.970579   18.984468    ( 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 04:55:14  -144.717300  -1.37
iter:   2 04:56:29  -163.101331  -1.40  -1.85
iter:   3 04:57:50  -141.144287  -1.78  -1.59
iter:   4 04:59:12  -138.385124  -2.48  -2.03
iter:   5 05:00:31  -138.026929  -2.83  -2.32
iter:   6 05:01:53  -137.743412  -3.33  -2.36
iter:   7 05:03:15  -137.637693  -3.34  -2.57
iter:   8 05:04:35  -137.608318c -3.75  -2.72
iter:   9 05:05:55  -137.601661c -3.76  -2.86
iter:  10 05:07:14  -137.604212c -4.39  -2.98
iter:  11 05:08:20  -137.596743c -4.82  -2.99
iter:  12 05:09:27  -137.594178c -4.47  -3.10
iter:  13 05:10:35  -137.600059c -4.85  -3.23
iter:  14 05:11:42  -137.593230c -4.81  -3.15
iter:  15 05:12:50  -137.592089c -5.31  -3.43
iter:  16 05:13:58  -137.591385c -5.37  -3.60
iter:  17 05:15:04  -137.591790c -5.37  -3.72
iter:  18 05:16:11  -137.591129c -6.00  -3.76
iter:  19 05:17:19  -137.591098c -6.25  -3.95
iter:  20 05:18:26  -137.591373c -6.41  -3.98
iter:  21 05:19:33  -137.591008c -6.41  -3.92
iter:  22 05:20:46  -137.590929c -6.58  -4.22c
iter:  23 05:21:51  -137.590999c -7.03  -4.30c
iter:  24 05:22:55  -137.590944c -7.15  -4.36c
iter:  25 05:24:00  -137.590970c -7.34  -4.41c
iter:  26 05:25:04  -137.591053c -7.07  -4.53c
iter:  27 05:26:09  -137.591004c -7.55c -4.53c

Converged after 27 iterations.

Dipole moment: (-158.510139, -3.058617, 0.008480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.812498
Potential:      +30.225959
External:        +0.000000
XC:             +69.757617
Entropy (-ST):   -2.640321
Local:           -3.441922
--------------------------
Free energy:   -138.911164
Extrapolated:  -137.591004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40554    1.49777
  0   358     -0.37295    1.36565
  0   359     -0.36679    1.33869
  0   360     -0.31372    1.08701

  1   357     -0.33871    1.20908
  1   358     -0.32831    1.15885
  1   359     -0.31018    1.06942
  1   360     -0.28316    0.93454


Fermi level: -0.29627

No gap

Forces in eV/Ang:
  0 Pd    0.06112   -0.02681    0.10141
  1 Au    0.01388   -0.00103    0.04704
  2 Pd    0.04531    0.07436   -0.01239
  3 Au    0.03778   -0.07195   -0.16455
  4 Pd   -0.08054    0.04172   -0.21571
  5 Pd   -0.01470    0.05331   -0.18299
  6 Pd    0.00608   -0.05853   -0.08007
  7 Pd   -0.11044    0.09755   -0.03322
  8 Pd    0.00766   -0.10676   -0.03515
  9 Au    0.14104    0.09635   -0.09542
 10 Pd   -0.04003   -0.01694   -0.01522
 11 Au   -0.01109    0.00264   -0.09219
 12 Pd   -0.00610    0.08776    0.10905
 13 Pd   -0.01282   -0.05621    0.00507
 14 Au   -0.03659    0.03418    0.00383
 15 Pd    0.02947    0.00119    0.02777
 16 Pd    0.04286   -0.08693    0.01806
 17 Pd    0.11763    0.05016   -0.09227
 18 Pd    0.02647   -0.05924    0.19847
 19 Au   -0.01938    0.01420    0.32837
 20 Pd   -0.02539   -0.07553    0.03234
 21 Pd    0.07091    0.04602    0.03686
 22 Au   -0.01065    0.03221   -0.00404
 23 Pd   -0.01168    0.04413   -0.11024
 24 Pd    0.03193    0.03858    0.19830
 25 Pd    0.03824   -0.12747    0.11448
 26 Pd   -0.01262   -0.03016   -0.06117
 27 Pd    0.07041   -0.07246    0.01499
 28 Pd   -0.04685    0.01317   -0.23462
 29 Pd   -0.05867    0.05886   -0.21994
 30 Au   -0.07475   -0.00442    0.14636
 31 Pd   -0.02465    0.10533    0.01923
 32 Pd   -0.05110   -0.13115    0.04734
 33 Pd    0.01976    0.03092    0.01847
 34 Pd    0.03448   -0.00252   -0.03032
 35 Au   -0.03308    0.05678    0.10866
 36 Pd    0.02374    0.01036   -0.04075
 37 Pd   -0.05648   -0.01093    0.13204
 38 Pd   -0.00320   -0.01625   -0.04149
 39 Pd   -0.01777    0.01960    0.04262
 40 Au    0.00842   -0.21496   -0.17077
 41 Pd    0.12843    0.02998   -0.02142
 42 Pd    0.08789   -0.06116    0.17403
 43 Pd    0.03710   -0.01243    0.15619
 44 Pd    0.00616    0.02769   -0.02154
 45 Pd   -0.09944    0.03093    0.05059
 46 Pd   -0.21287    0.08094   -0.08798
 47 Pd   -0.01326    0.06240   -0.03376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295843   -0.007654   10.048075    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.052842    2.200729    9.991519    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598446    4.051167   10.830846    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847208    1.822782   10.735666    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246050    3.674348   11.576067    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492898    1.498593   11.566875    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965003    3.333503   12.453831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141277    1.118639   12.454188    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721850    2.970386   13.272708    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869134    0.714616   13.263667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381251    2.567404   14.105453    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617218    0.361083   14.099897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038872    2.190330   14.911841    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304081   -0.003409   14.934631    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792528    1.853264   15.758390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601258    4.055627   15.739123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534907    1.467126   16.572370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260684    3.646884   16.565416    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175430    1.075379   17.424157    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966586    3.283549   17.515752    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874356    0.706221   18.203844    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718652    2.959012   18.203028    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586309    0.368596   19.019885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380147    2.584058   18.949510    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885322    4.421487   10.071873    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674069    6.561640   10.057327    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168330    8.388222   10.809651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399095    6.217663   10.828656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855217    8.034355   11.547972    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072279    5.885495   11.569469    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.565705    7.684972   12.445497    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749354    5.500163   12.448246    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278327    7.309357   13.284645    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479522    5.111845   13.284509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989024    6.947753   14.087558    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164383    4.759106   14.086769    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671925    6.569227   14.924681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900191    4.416098   14.892581    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.344574    6.244664   15.737602    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140362    8.428145   15.753298    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082663    5.868711   16.567627    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899488    8.034482   16.570618    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.816530    5.495889   17.427874    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587929    7.678051   17.411534    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486942    5.127152   18.172643    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260429    7.338517   18.192779    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.123915    4.779636   18.971492    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967125    6.979759   18.974113    ( 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 05:27:55  -139.617293  -1.91
iter:   2 05:29:00  -139.878805  -2.13  -2.12
iter:   3 05:30:03  -140.685136  -2.45  -2.15
iter:   4 05:31:05  -137.787367  -3.01  -2.04
iter:   5 05:32:07  -137.716640  -3.80  -2.73
iter:   6 05:33:09  -137.707232c -3.90  -2.90
iter:   7 05:34:10  -137.708187c -4.16  -2.94
iter:   8 05:35:12  -137.691641c -4.29  -3.01
iter:   9 05:36:14  -137.690569c -4.72  -3.21
iter:  10 05:37:22  -137.689454c -5.14  -3.31
iter:  11 05:38:32  -137.703438c -5.00  -3.42
iter:  12 05:39:39  -137.689432c -5.14  -3.15
iter:  13 05:40:33  -137.688451c -5.22  -3.49
iter:  14 05:41:28  -137.688517c -5.68  -3.73
iter:  15 05:42:22  -137.688323c -6.08  -3.86
iter:  16 05:43:17  -137.688301c -5.83  -3.92
iter:  17 05:44:13  -137.688190c -6.13  -4.07c
iter:  18 05:45:08  -137.688306c -6.77  -4.07c
iter:  19 05:46:02  -137.688152c -6.88  -4.13c
iter:  20 05:47:02  -137.688145c -6.84  -4.25c
iter:  21 05:48:20  -137.688128c -6.94  -4.36c
iter:  22 05:49:37  -137.688143c -7.11  -4.46c
iter:  23 05:50:55  -137.688178c -7.30  -4.57c
iter:  24 05:52:11  -137.688133c -7.43c -4.70c

Converged after 24 iterations.

Dipole moment: (-158.624138, -2.852531, 0.008599) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -235.717240
Potential:      +32.548657
External:        +0.000000
XC:             +70.256111
Entropy (-ST):   -2.627655
Local:           -3.461833
--------------------------
Free energy:   -139.001961
Extrapolated:  -137.688133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41274    1.49595
  0   358     -0.37738    1.35148
  0   359     -0.37180    1.32679
  0   360     -0.31950    1.07756

  1   357     -0.34684    1.21123
  1   358     -0.33652    1.16142
  1   359     -0.31648    1.06255
  1   360     -0.28758    0.91831


Fermi level: -0.30395

No gap

Forces in eV/Ang:
  0 Pd    0.02559   -0.06480    0.03891
  1 Au    0.06706   -0.00781    0.02833
  2 Pd   -0.01266   -0.00469   -0.01903
  3 Au   -0.04133   -0.02246   -0.10440
  4 Pd    0.03217    0.03966   -0.05517
  5 Pd   -0.02925   -0.02014   -0.08379
  6 Pd   -0.03376   -0.04883    0.03494
  7 Pd    0.02006    0.03006    0.06442
  8 Pd   -0.06472   -0.07928   -0.03891
  9 Au    0.02422    0.03787   -0.04908
 10 Pd   -0.02020   -0.00976   -0.04956
 11 Au   -0.07043    0.02685   -0.07838
 12 Pd    0.07210    0.03039    0.08647
 13 Pd   -0.02306    0.00597    0.01518
 14 Au   -0.03517   -0.00477    0.02922
 15 Pd   -0.01082   -0.07750   -0.00277
 16 Pd   -0.03493   -0.07325   -0.06530
 17 Pd    0.09442   -0.01093   -0.09643
 18 Pd    0.02769    0.00890    0.10621
 19 Au    0.04392   -0.02364    0.18710
 20 Pd    0.03328   -0.00432    0.00853
 21 Pd   -0.01031   -0.04054    0.01739
 22 Au   -0.01614    0.04167    0.00669
 23 Pd    0.00377    0.02183    0.01158
 24 Pd    0.02256   -0.03505    0.03601
 25 Pd    0.07126   -0.03440   -0.00145
 26 Pd   -0.01724    0.06408   -0.01154
 27 Pd    0.00349    0.00626   -0.00184
 28 Pd   -0.01137    0.05577   -0.11097
 29 Pd   -0.05485   -0.02073   -0.04458
 30 Au   -0.02779    0.04827    0.07813
 31 Pd   -0.02610    0.02537    0.14561
 32 Pd    0.02816    0.05455   -0.00271
 33 Pd    0.00084   -0.00476   -0.00324
 34 Pd   -0.02129    0.07064   -0.05125
 35 Au    0.03310   -0.03016   -0.11644
 36 Pd   -0.02249    0.02512    0.04014
 37 Pd   -0.03698   -0.06788    0.11487
 38 Pd    0.04692   -0.00591    0.01939
 39 Pd    0.09110    0.00517   -0.02358
 40 Au    0.06933   -0.02200   -0.03481
 41 Pd    0.03010    0.00657   -0.06476
 42 Pd   -0.03565   -0.01371    0.07848
 43 Pd   -0.02085    0.00585    0.09060
 44 Pd    0.00353    0.04326    0.02247
 45 Pd    0.00546   -0.02958    0.02637
 46 Pd   -0.12821    0.10940    0.00870
 47 Pd   -0.04404   -0.00841   -0.05559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303044   -0.018359   10.062879    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.059095    2.199926    9.995377    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599314    4.055292   10.829561    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.850256    1.816538   10.705131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243473    3.682285   11.554073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489533    1.501863   11.540425    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959252    3.330424   12.456037    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135946    1.127989   12.461676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717621    2.962387   13.265771    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872214    0.719609   13.252529    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377175    2.565970   14.099465    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611416    0.364082   14.087220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043313    2.195508   14.925836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303918   -0.004475   14.939486    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786710    1.856486   15.765779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602390    4.048531   15.739923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.538233    1.455057   16.566298    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273727    3.644103   16.551305    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179469    1.071689   17.450889    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971144    3.278567   17.570047    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875298    0.699912   18.207260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723040    2.958518   18.207661    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583559    0.375454   19.021662    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379924    2.590895   18.939195    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891252    4.421093   10.092111    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685946    6.548792   10.068220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164178    8.390568   10.805137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403600    6.215023   10.830108    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850176    8.038442   11.513770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062710    5.887327   11.547880    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560253    7.690040   12.458093    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742336    5.506792   12.467383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280572    7.310820   13.286469    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479242    5.109321   13.285524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989154    6.955329   14.078386    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166098    4.755692   14.071948    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670202    6.569107   14.930407    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897847    4.409169   14.908294    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.345396    6.245627   15.739518    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147001    8.429346   15.753636    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.093384    5.861145   16.560382    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910894    8.032219   16.563386    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.820656    5.492373   17.450708    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589413    7.676073   17.433245    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487760    5.133373   18.172154    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255767    7.336601   18.197518    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.093088    4.799026   18.964496    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959779    6.982651   18.959976    ( 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 05:54:05  -139.278036  -2.18
iter:   2 05:55:22  -152.459389  -1.84  -2.16
iter:   3 05:56:39  -138.807219  -2.32  -1.73
iter:   4 05:57:57  -137.862402  -2.92  -2.32
iter:   5 05:59:14  -137.760341  -3.62  -2.73
iter:   6 06:00:30  -137.774926c -4.28  -3.02
iter:   7 06:01:47  -137.747254c -4.56  -2.93
iter:   8 06:03:03  -137.742407c -4.63  -3.18
iter:   9 06:04:19  -137.741137c -4.85  -3.35
iter:  10 06:05:31  -137.740955c -5.39  -3.47
iter:  11 06:06:47  -137.740510c -5.37  -3.54
iter:  12 06:08:04  -137.740076c -5.47  -3.62
iter:  13 06:09:15  -137.739950c -5.90  -3.85
iter:  14 06:10:29  -137.739914c -6.21  -3.95
iter:  15 06:11:43  -137.739864c -6.06  -4.05c
iter:  16 06:12:58  -137.739946c -6.59  -4.16c
iter:  17 06:14:12  -137.739809c -6.87  -4.21c
iter:  18 06:15:20  -137.739860c -6.86  -4.21c
iter:  19 06:16:21  -137.739815c -7.05  -4.37c
iter:  20 06:17:26  -137.739827c -7.49c -4.45c

Converged after 20 iterations.

Dipole moment: (-158.439964, -2.277255, 0.010296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.165474
Potential:      +34.490413
External:        +0.000000
XC:             +70.698556
Entropy (-ST):   -2.616707
Local:           -3.454968
--------------------------
Free energy:   -139.048181
Extrapolated:  -137.739827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41979    1.49080
  0   358     -0.38302    1.33927
  0   359     -0.37795    1.31665
  0   360     -0.32949    1.08545

  1   357     -0.35697    1.21941
  1   358     -0.34418    1.15777
  1   359     -0.32410    1.05864
  1   360     -0.29295    0.90325


Fermi level: -0.31236

No gap

Forces in eV/Ang:
  0 Pd    0.00291   -0.03961   -0.00150
  1 Au    0.03461   -0.01626    0.01649
  2 Pd   -0.02990   -0.04134    0.00841
  3 Au   -0.04146    0.01172   -0.04276
  4 Pd    0.03944   -0.01812   -0.00046
  5 Pd   -0.00230   -0.02738   -0.01601
  6 Pd    0.01143   -0.02866    0.04113
  7 Pd    0.02958    0.00533    0.04897
  8 Pd   -0.07124   -0.02349   -0.04324
  9 Au   -0.00665    0.03323   -0.02488
 10 Pd   -0.00215   -0.00637   -0.06090
 11 Au   -0.06270    0.03253   -0.05587
 12 Pd    0.05578   -0.02365    0.05880
 13 Pd   -0.00249    0.02256    0.04689
 14 Au   -0.00233   -0.03767    0.01480
 15 Pd   -0.00415   -0.04849    0.00066
 16 Pd   -0.02837   -0.01210   -0.04510
 17 Pd    0.03546   -0.01105   -0.03023
 18 Pd    0.01024    0.01690    0.01211
 19 Au   -0.01108    0.02564    0.09981
 20 Pd    0.04325    0.00453    0.00032
 21 Pd   -0.00230   -0.04315    0.00183
 22 Au   -0.01311    0.01924   -0.00799
 23 Pd    0.00380    0.01563    0.00929
 24 Pd    0.02242   -0.02113   -0.01793
 25 Pd    0.04302    0.01336   -0.00372
 26 Pd   -0.00188    0.05342    0.00241
 27 Pd   -0.04178    0.04035    0.01151
 28 Pd    0.02055    0.00228   -0.02725
 29 Pd    0.01176   -0.01400    0.02363
 30 Au   -0.00084    0.01313    0.01669
 31 Pd   -0.01438   -0.00558    0.07524
 32 Pd    0.01082    0.06608   -0.01720
 33 Pd   -0.01588    0.00786   -0.00713
 34 Pd   -0.03843    0.02475   -0.04186
 35 Au    0.02701    0.01515   -0.08402
 36 Pd   -0.00679    0.00424    0.07306
 37 Pd   -0.02079   -0.03020    0.06722
 38 Pd    0.06228   -0.02094    0.00852
 39 Pd    0.05896   -0.00648   -0.01773
 40 Au    0.02192   -0.00854   -0.03211
 41 Pd   -0.00917    0.01761   -0.04061
 42 Pd   -0.04218   -0.00650    0.00760
 43 Pd   -0.03013    0.02055    0.02066
 44 Pd   -0.03642   -0.00667   -0.01392
 45 Pd    0.03688    0.00218   -0.02699
 46 Pd   -0.01699    0.05110    0.01615
 47 Pd   -0.02335   -0.02019   -0.01427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306721   -0.027388   10.069803    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.064695    2.197417    9.998979    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596250    4.052171   10.830902    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847985    1.815356   10.685460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245847    3.682453   11.542823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488579    1.500924   11.525930    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959359    3.326330   12.461213    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135677    1.133265   12.469910    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707738    2.957408   13.257039    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872766    0.726224   13.244248    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375251    2.564562   14.089271    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602064    0.369361   14.074862    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050678    2.194054   14.939102    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304451   -0.002373   14.948503    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784509    1.853138   15.770774    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603113    4.040984   15.740787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537801    1.449348   16.559372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282673    3.641753   16.542807    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182135    1.071320   17.464014    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969855    3.280799   17.608737    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880530    0.696747   18.209038    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726117    2.954032   18.209960    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580754    0.380421   19.021125    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380108    2.596323   18.933517    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897066    4.419632   10.100422    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695914    6.544341   10.074606    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162298    8.396623   10.803096    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400216    6.218768   10.832821    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850629    8.038543   11.494188    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061279    5.887640   11.539918    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557874    7.692537   12.464952    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737326    5.509195   12.482593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281773    7.318029   13.285378    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476815    5.109510   13.285307    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984738    6.959924   14.069222    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.169303    4.757835   14.057343    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669442    6.568563   14.942326    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894794    4.403906   14.922600    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352904    6.243217   15.740667    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155101    8.428944   15.752580    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099453    5.855217   16.552027    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915369    8.033467   16.556187    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818954    5.489667   17.462116    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586987    7.677666   17.445278    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482675    5.134021   18.168609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257717    7.337449   18.195258    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.077879    4.812901   18.961982    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954169    6.982081   18.952317    ( 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 06:19:03  -138.027275  -2.55
iter:   2 06:20:08  -139.037300  -2.80  -2.55
iter:   3 06:21:12  -138.131325  -3.08  -2.23
iter:   4 06:22:16  -137.770153  -3.79  -2.48
iter:   5 06:23:19  -137.767089  -4.38  -3.17
iter:   6 06:24:20  -137.763251c -4.82  -3.26
iter:   7 06:25:20  -137.761749c -4.83  -3.37
iter:   8 06:26:21  -137.761595c -5.23  -3.54
iter:   9 06:27:21  -137.761103c -5.49  -3.63
iter:  10 06:28:22  -137.760990c -5.47  -3.78
iter:  11 06:29:23  -137.761549c -5.96  -3.96
iter:  12 06:30:23  -137.760965c -6.10  -3.77
iter:  13 06:31:27  -137.760842c -6.34  -4.02c
iter:  14 06:32:36  -137.760843c -6.47  -4.23c
iter:  15 06:33:44  -137.760779c -6.76  -4.38c
iter:  16 06:34:53  -137.760824c -7.06  -4.42c
iter:  17 06:35:56  -137.760777c -7.28  -4.52c
iter:  18 06:37:01  -137.760789c -7.43c -4.58c

Converged after 18 iterations.

Dipole moment: (-158.215445, -1.838311, 0.009465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.430232
Potential:      +35.519073
External:        +0.000000
XC:             +70.897744
Entropy (-ST):   -2.611269
Local:           -3.441738
--------------------------
Free energy:   -139.066423
Extrapolated:  -137.760789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42452    1.48790
  0   358     -0.38811    1.33749
  0   359     -0.38162    1.30843
  0   360     -0.33640    1.09244

  1   357     -0.36364    1.22499
  1   358     -0.34928    1.15584
  1   359     -0.32940    1.05767
  1   360     -0.29622    0.89224


Fermi level: -0.31786

No gap

Forces in eV/Ang:
  0 Pd   -0.00361    0.00003   -0.01400
  1 Au    0.00170   -0.01101   -0.00128
  2 Pd   -0.00570   -0.03098    0.01330
  3 Au   -0.00378   -0.00615   -0.01755
  4 Pd    0.01739   -0.01046    0.00602
  5 Pd   -0.00195   -0.02717   -0.00351
  6 Pd    0.01122    0.00443    0.02133
  7 Pd    0.00976   -0.01318    0.01994
  8 Pd   -0.02955    0.01794   -0.00526
  9 Au   -0.01505    0.00205   -0.00759
 10 Pd    0.00754    0.01199   -0.02552
 11 Au   -0.00210   -0.00589   -0.02493
 12 Pd    0.01198   -0.00300    0.03163
 13 Pd   -0.00890    0.00321    0.02841
 14 Au    0.00245   -0.00570    0.01334
 15 Pd   -0.00110   -0.02585   -0.02133
 16 Pd   -0.00389    0.01672   -0.02236
 17 Pd   -0.00110   -0.01366   -0.01097
 18 Pd    0.00901    0.01587   -0.00465
 19 Au   -0.00442    0.00737    0.04582
 20 Pd    0.01468    0.02185    0.00921
 21 Pd   -0.01920   -0.01966    0.00436
 22 Au   -0.00041   -0.00491   -0.00196
 23 Pd    0.00665    0.00813    0.00604
 24 Pd    0.01028   -0.00077   -0.01953
 25 Pd    0.00741    0.01134   -0.00262
 26 Pd    0.01591    0.01201   -0.00248
 27 Pd   -0.00807    0.00546    0.01967
 28 Pd    0.01527   -0.00192   -0.00313
 29 Pd    0.01466   -0.00166    0.01564
 30 Au   -0.00343    0.01156    0.04071
 31 Pd    0.00152   -0.00879    0.02679
 32 Pd   -0.01096    0.04687   -0.00414
 33 Pd   -0.01497    0.00018    0.00957
 34 Pd   -0.00753    0.01428   -0.01281
 35 Au   -0.00210   -0.01074   -0.03260
 36 Pd    0.00270    0.01044    0.04120
 37 Pd    0.00512   -0.01898    0.02839
 38 Pd    0.02276   -0.00896   -0.00482
 39 Pd    0.02300   -0.01277   -0.01136
 40 Au    0.00262    0.01390   -0.00362
 41 Pd   -0.02088   -0.00492   -0.01143
 42 Pd   -0.03452   -0.00315    0.00129
 43 Pd   -0.00799    0.00781    0.00370
 44 Pd   -0.02703   -0.00529   -0.01447
 45 Pd    0.01673    0.01398   -0.03379
 46 Pd    0.01033    0.02325    0.02399
 47 Pd   -0.00325   -0.01981    0.00007

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.665    28.664   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.554   103.554   1.2% |
Hamiltonian:                                17.483     0.087   0.0% |
 Atomic:                                     4.288     3.318   0.0% |
  XC Correction:                             0.970     0.970   0.0% |
 Calculate atomic Hamiltonians:              8.923     8.923   0.1% |
 Communicate:                                0.083     0.083   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.042     4.042   0.0% |
LCAO initialization:                       124.775     0.322   0.0% |
 LCAO eigensolver:                           6.398     0.004   0.0% |
  Calculate projections:                     0.066     0.066   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.378     0.378   0.0% |
  Potential matrix:                          5.795     5.795   0.1% |
  Sum over cells:                            0.083     0.083   0.0% |
 LCAO to grid:                             116.682   116.682   1.4% ||
 Set positions (LCAO WFS):                   1.373     0.290   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.778     0.778   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.915     0.915   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                8216.761   315.648   3.7% ||
 Davidson:                                6838.027  1232.825  14.5% |-----|
  Apply H:                                 733.417   720.227   8.4% |--|
   HMM T:                                   13.190    13.190   0.2% |
  Subspace diag:                          1172.543     0.032   0.0% |
   calc_h_matrix:                          892.044   184.299   2.2% ||
    Apply H:                               707.745   694.929   8.1% |--|
     HMM T:                                 12.816    12.816   0.2% |
   diagonalize:                             25.537    25.537   0.3% |
   rotate_psi:                             254.930   254.930   3.0% ||
  calc. matrices:                         2590.576  1153.053  13.5% |----|
   Apply H:                               1437.523  1411.588  16.5% |------|
    HMM T:                                  25.934    25.934   0.3% |
  diagonalize:                             637.090   637.090   7.5% |--|
  rotate_psi:                              471.575   471.575   5.5% |-|
 Density:                                  677.129     0.007   0.0% |
  Atomic density matrices:                   1.381     1.381   0.0% |
  Mix:                                     266.388   266.388   3.1% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          409.227   409.221   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              365.541     2.003   0.0% |
  Atomic:                                   56.852    34.293   0.4% |
   XC Correction:                           22.559    22.559   0.3% |
  Calculate atomic Hamiltonians:           211.831   211.831   2.5% ||
  Communicate:                               0.125     0.125   0.0% |
  Poisson:                                   1.035     1.035   0.0% |
  XC 3D grid:                               93.694    93.694   1.1% |
 Orthonormalize:                            20.416     0.002   0.0% |
  calc_s_matrix:                             3.315     3.315   0.0% |
  inverse-cholesky:                          0.759     0.759   0.0% |
  projections:                              11.631    11.631   0.1% |
  rotate_psi_s:                              4.708     4.708   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.964    38.964   0.5% |
-------------------------------------------------------------------
Total:                                              8531.141 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 06:37:21 2023
