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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    71973
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: 224.88 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                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Pd                   
        Au             Au             Pd          
                PAu    Pd       Au                
          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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     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 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 Pd     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 Pd     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 Au     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd     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 Pd     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 Au    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     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 14:22:21  -174.538751
iter:   2 14:23:34  -171.007014  -1.24  -1.20
iter:   3 14:24:48  -165.447093  -1.65  -1.24
iter:   4 14:26:02  -161.053647  -1.44  -1.26
iter:   5 14:27:15  -149.172865  -0.87  -1.30
iter:   6 14:28:28  -145.021903  -1.06  -1.52
iter:   7 14:29:41  -139.599294  -1.93  -1.77
iter:   8 14:30:55  -136.593897  -2.14  -1.82
iter:   9 14:32:08  -134.970068  -2.04  -1.91
iter:  10 14:33:22  -136.571946  -2.50  -2.03
iter:  11 14:34:34  -134.731466  -2.56  -1.99
iter:  12 14:35:47  -134.654136  -3.18  -2.14
iter:  13 14:37:08  -134.603300c -2.93  -2.20
iter:  14 14:38:22  -134.430014c -3.23  -2.32
iter:  15 14:39:37  -134.387486c -3.51  -2.51
iter:  16 14:40:52  -134.373705c -3.96  -2.63
iter:  17 14:42:07  -134.400229c -3.83  -2.75
iter:  18 14:43:23  -134.336099c -3.76  -2.65
iter:  19 14:44:28  -134.325910c -4.31  -2.99
iter:  20 14:45:24  -134.320704c -4.52  -3.11
iter:  21 14:46:21  -134.321399c -5.02  -3.18
iter:  22 14:47:18  -134.319867c -4.98  -3.28
iter:  23 14:48:39  -134.318606c -5.08  -3.39
iter:  24 14:49:59  -134.318520c -5.38  -3.31
iter:  25 14:51:20  -134.318043c -5.92  -3.52
iter:  26 14:52:39  -134.317521c -6.02  -3.61
iter:  27 14:54:08  -134.318028c -5.74  -3.64
iter:  28 14:55:42  -134.317460c -6.10  -3.76
iter:  29 14:57:06  -134.316237c -5.87  -3.88
iter:  30 14:58:29  -134.317709c -6.19  -3.70
iter:  31 14:59:51  -134.316921c -6.60  -3.92
iter:  32 15:01:12  -134.316524c -6.78  -4.17c
iter:  33 15:02:29  -134.316655c -7.20  -4.25c
iter:  34 15:03:41  -134.316517c -7.38  -4.31c
iter:  35 15:04:55  -134.316522c -7.13  -4.36c
iter:  36 15:06:10  -134.317683c -6.67  -4.46c
iter:  37 15:07:25  -134.316669c -7.06  -4.07c
iter:  38 15:08:40  -134.316683c -8.19c -4.71c

Converged after 38 iterations.

Dipole moment: (-157.727329, -0.642657, 0.158171) |e|*Ang

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

Kinetic:       -229.585703
Potential:      +31.369519
External:        +0.000000
XC:             +68.543014
Entropy (-ST):   -2.584630
Local:           -3.351198
--------------------------
Free energy:   -135.608998
Extrapolated:  -134.316683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44295    1.48444
  0   350     -0.42200    1.40030
  0   351     -0.39467    1.27970
  0   352     -0.37805    1.20147

  1   349     -0.38599    1.23927
  1   350     -0.35882    1.10771
  1   351     -0.34168    1.02240
  1   352     -0.32115    0.91996


Fermi level: -0.33720

No gap

Forces in eV/Ang:
  0 Pd    0.14325   -0.02358    0.11090
  1 Au   -0.11741   -0.18340   -0.27960
  2 Pd    0.05448    0.01532   -0.12675
  3 Au    0.29286   -0.24653   -0.56207
  4 Au   -0.02407    0.13482   -0.44044
  5 Au   -0.09098    0.04826   -0.62462
  6 Pd   -0.19800    0.17120    0.32147
  7 Pd   -0.04312   -0.03625    0.14650
  8 Pd    0.15813    0.11396    0.42700
  9 Au   -0.07070   -0.17274    0.29621
 10 Pd    0.01277   -0.02728    0.39097
 11 Pd    0.00009   -0.00952    0.47516
 12 Pd   -0.09428    0.10390    0.11389
 13 Pd    0.04199    0.07121    0.13206
 14 Pd    0.01209    0.05268    0.09007
 15 Pd    0.11449   -0.04910   -0.07792
 16 Pd    0.06992   -0.01928    0.09583
 17 Pd    0.09579    0.05916    0.24760
 18 Pd    0.03398    0.03653    0.18737
 19 Pd   -0.05183   -0.18180    0.00340
 20 Pd   -0.00036   -0.04973   -0.15207
 21 Pd    0.12218   -0.12734   -0.07331
 22 Pd   -0.05392    0.09209   -0.49808
 23 Pd   -0.26224   -0.10212   -0.63126
 24 Au   -0.00463    0.19222   -0.32876
 25 Pd   -0.02067   -0.04125    0.07805
 26 Pd   -0.00548   -0.17494   -0.03798
 27 Au    0.20400    0.00666   -0.55729
 28 Pd   -0.20524   -0.06461   -0.35126
 29 Pd   -0.08213    0.23036   -0.18704
 30 Au   -0.02056    0.17734    0.10499
 31 Au   -0.15006    0.03460    0.14957
 32 Pd    0.16573   -0.09521    0.30700
 33 Pd    0.08366   -0.17454    0.44529
 34 Pd   -0.06787   -0.05004    0.17897
 35 Pd    0.05012    0.06611    0.35575
 36 Pd    0.05041    0.07317    0.07666
 37 Pd   -0.12863   -0.12019   -0.02310
 38 Pd    0.05272    0.00387    0.06502
 39 Pd   -0.11926   -0.04288    0.16749
 40 Pd   -0.21436   -0.08825    0.18163
 41 Pd    0.00057    0.07492    0.08102
 42 Au   -0.05329   -0.03367    0.59955
 43 Pd    0.18048    0.08465    0.21523
 44 Pd    0.17769   -0.03595   -0.26080
 45 Pd    0.00804   -0.03429   -0.29879
 46 Pd   -0.04437    0.33959   -0.51893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295210   -0.002358   10.011090    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.064331    2.180305    9.972040    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593554    4.032382   10.806712    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822206    1.807551   10.763179    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278479    3.677891   11.594729    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476602    1.470589   11.576311    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953865    3.315088   12.490306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174167    1.095697   12.472810    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706326    2.942923   13.320246    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888258    0.715608   13.307167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384570    2.562358   14.136030    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588116    0.365489   14.144449    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066644    2.209035   14.927709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285085    0.007121   14.929525    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794129    1.837472   15.744713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599555    4.025939   15.727915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492692    1.463835   16.564676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290465    3.670325   16.579853    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181876    1.102976   17.393217    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968482    3.279787   17.374819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895292    0.727909   18.178659    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702732    2.918792   18.186535    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582715    0.375650   18.963445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357069    2.554873   18.950127    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870795    4.416512    9.967124    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664377    6.591811   10.007805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177931    8.410645   10.815588    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403693    6.230160   10.763657    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850734    8.055237   11.603648    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067860    5.886089   11.620070    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561981    7.712991   12.468659    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753845    5.500072   12.473117    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297458    7.319296   13.308246    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494065    5.112718   13.322075    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966878    6.957372   14.114830    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183491    4.770342   14.132508    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671485    6.603252   14.923986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858395    4.385271   14.914010    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388564    6.229881   15.742208    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166553    8.423852   15.752455    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054636    5.854228   16.573256    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871315    8.069190   16.563195    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.763522    5.493246   17.434435    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582086    7.703722   17.396003    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503469    5.126577   18.167786    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281690    7.325388   18.163987    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969228    6.996335   18.961360    ( 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 15:10:35  -168.417024  -1.22
iter:   2 15:11:55  -267.289690  -0.45  -1.46
iter:   3 15:13:17  -149.352578  -1.25  -1.19
iter:   4 15:14:36  -136.880786  -1.83  -1.78
iter:   5 15:15:58  -135.181456  -2.37  -2.17
iter:   6 15:17:20  -134.925743  -3.01  -2.34
iter:   7 15:18:40  -134.891953c -3.15  -2.46
iter:   8 15:20:02  -134.832481c -3.57  -2.50
iter:   9 15:21:24  -134.759399c -3.78  -2.56
iter:  10 15:22:45  -134.709562c -3.63  -2.69
iter:  11 15:24:06  -134.698577c -4.15  -2.92
iter:  12 15:25:26  -134.696409c -4.60  -3.04
iter:  13 15:26:44  -134.702342c -4.83  -3.09
iter:  14 15:28:02  -134.698777c -4.57  -3.13
iter:  15 15:29:21  -134.694795c -4.89  -3.06
iter:  16 15:30:39  -134.691211c -5.27  -3.38
iter:  17 15:31:58  -134.690521c -5.55  -3.41
iter:  18 15:33:16  -134.690146c -5.51  -3.49
iter:  19 15:34:35  -134.690534c -5.47  -3.59
iter:  20 15:35:53  -134.689471c -5.82  -3.72
iter:  21 15:37:01  -134.692771c -5.79  -3.76
iter:  22 15:38:00  -134.690064c -6.17  -3.74
iter:  23 15:39:00  -134.690176c -6.45  -4.02c
iter:  24 15:39:59  -134.690491c -6.48  -4.14c
iter:  25 15:40:59  -134.690522c -6.96  -4.22c
iter:  26 15:42:22  -134.690405c -7.08  -4.24c
iter:  27 15:43:46  -134.690847c -6.96  -4.30c
iter:  28 15:45:09  -134.690206c -7.17  -4.28c
iter:  29 15:46:33  -134.690434c -7.30  -4.40c
iter:  30 15:47:56  -134.690469c -7.78c -4.60c

Converged after 30 iterations.

Dipole moment: (-162.313274, -1.026948, 0.164062) |e|*Ang

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

Kinetic:       -236.217003
Potential:      +36.679165
External:        +0.000000
XC:             +69.513771
Entropy (-ST):   -2.574804
Local:           -3.379000
--------------------------
Free energy:   -135.977871
Extrapolated:  -134.690469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44804    1.46874
  0   350     -0.42833    1.38838
  0   351     -0.40049    1.26430
  0   352     -0.39130    1.22104

  1   349     -0.39076    1.21848
  1   350     -0.36859    1.11077
  1   351     -0.34513    0.99393
  1   352     -0.33239    0.93031


Fermi level: -0.34635

No gap

Forces in eV/Ang:
  0 Pd    0.10217   -0.06974    0.07253
  1 Au    0.10403   -0.07949   -0.02127
  2 Pd   -0.06815    0.09606    0.03256
  3 Au   -0.09269    0.01912   -0.18732
  4 Au   -0.00000    0.04496   -0.13015
  5 Au   -0.02118    0.03659   -0.18587
  6 Pd   -0.02905   -0.03850   -0.10061
  7 Pd   -0.04357    0.09508    0.05357
  8 Pd    0.02546   -0.10190   -0.02330
  9 Au    0.07689    0.08522   -0.04382
 10 Pd    0.07222   -0.06454   -0.01223
 11 Pd    0.00717    0.02006    0.05815
 12 Pd   -0.05858    0.00033    0.10731
 13 Pd    0.04760    0.01752    0.11940
 14 Pd   -0.02984    0.03186    0.07429
 15 Pd   -0.04124    0.05717    0.14170
 16 Pd    0.07564   -0.02832   -0.06425
 17 Pd    0.10662    0.04143    0.15372
 18 Pd    0.04240    0.01259    0.13802
 19 Pd    0.02617   -0.08013    0.04064
 20 Pd   -0.05860    0.04349   -0.08536
 21 Pd   -0.01561    0.00680   -0.08420
 22 Pd   -0.03350    0.03785   -0.25459
 23 Pd   -0.14453   -0.06163   -0.32852
 24 Au   -0.04111   -0.02347   -0.03736
 25 Pd    0.03529   -0.01303    0.13142
 26 Pd   -0.00708    0.02110    0.04430
 27 Au   -0.01460    0.00598   -0.17797
 28 Pd   -0.06900   -0.00481   -0.11021
 29 Pd   -0.02903    0.05109   -0.08307
 30 Au    0.00534   -0.02160    0.04107
 31 Au   -0.00656    0.00942    0.00888
 32 Pd   -0.05785   -0.12963    0.04762
 33 Pd    0.10525    0.02393   -0.00854
 34 Pd    0.03764   -0.03881    0.13894
 35 Pd   -0.03277   -0.01277    0.08345
 36 Pd   -0.01157   -0.03525    0.20267
 37 Pd    0.01055    0.04155    0.22122
 38 Pd   -0.04078    0.01727    0.02411
 39 Pd   -0.04463    0.02654    0.10921
 40 Pd    0.00566   -0.11507    0.13692
 41 Pd    0.03208   -0.07956   -0.07012
 42 Au    0.01686   -0.07813    0.24010
 43 Pd    0.08040   -0.00469    0.12176
 44 Pd    0.08150   -0.00303   -0.16749
 45 Pd   -0.02070   -0.01511   -0.10951
 46 Pd   -0.08236    0.25400   -0.27519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312528   -0.012423   10.023601    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075735    2.165129    9.962525    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585552    4.045839   10.808152    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816499    1.804325   10.724344    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277909    3.687210   11.566565    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471561    1.476719   11.536193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945220    3.313891   12.484196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167207    1.107801   12.483580    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713539    2.931728   13.327173    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897067    0.723138   13.308202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394717    2.552915   14.143613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589095    0.367998   14.163619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056427    2.211539   14.945033    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292568    0.011194   14.948926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790348    1.843062   15.756972    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596642    4.032571   15.745389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504657    1.459518   16.558185    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307266    3.677372   16.606666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188461    1.105557   17.416466    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970823    3.264562   17.380440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887294    0.732661   18.163424    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703495    2.916707   18.173322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576872    0.382989   18.916954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331160    2.544056   18.890406    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865082    4.417861    9.954252    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668699    6.589058   10.027568    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176836    8.409383   10.820729    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406529    6.231133   10.726209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836472    8.053053   11.580312    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061960    5.898504   11.604320    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562223    7.714243   12.476741    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.749400    5.502174   12.477867    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293493    7.299370   13.322002    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510393    5.111851   13.331446    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970403    6.950898   14.138004    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180210    4.770166   14.152302    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671100    6.600178   14.953429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856789    4.388092   14.943621    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384252    6.232327   15.747034    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157647    8.426456   15.771306    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050336    5.836453   16.596219    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875702    8.060117   16.555554    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.764561    5.481798   17.481352    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597316    7.705086   17.417694    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518783    5.125313   18.138783    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279059    7.322517   18.141989    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.956950    7.038996   18.911566    ( 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 15:49:58  -150.064616  -1.55
iter:   2 15:51:23  -201.502086  -0.89  -1.65
iter:   3 15:52:47  -142.680516  -1.61  -1.36
iter:   4 15:54:05  -135.824165  -2.14  -1.92
iter:   5 15:55:16  -135.049468  -2.73  -2.33
iter:   6 15:56:33  -134.910280  -3.22  -2.52
iter:   7 15:57:52  -134.895182c -3.59  -2.69
iter:   8 15:59:11  -134.850532c -3.94  -2.71
iter:   9 16:00:30  -134.842284c -4.15  -2.82
iter:  10 16:01:48  -134.824785c -4.24  -2.91
iter:  11 16:03:06  -134.822253c -4.62  -3.08
iter:  12 16:04:24  -134.818349c -4.83  -3.16
iter:  13 16:05:43  -134.822799c -5.16  -3.21
iter:  14 16:07:02  -134.818201c -4.83  -3.26
iter:  15 16:08:21  -134.817474c -5.27  -3.20
iter:  16 16:09:40  -134.816169c -5.50  -3.43
iter:  17 16:10:59  -134.815598c -5.61  -3.40
iter:  18 16:12:18  -134.815582c -5.54  -3.49
iter:  19 16:13:35  -134.817987c -5.27  -3.58
iter:  20 16:14:52  -134.815440c -6.03  -3.77
iter:  21 16:16:11  -134.816715c -6.10  -3.88
iter:  22 16:17:30  -134.815670c -6.68  -4.05c
iter:  23 16:18:48  -134.815978c -6.58  -4.09c
iter:  24 16:20:07  -134.816099c -6.95  -4.25c
iter:  25 16:21:26  -134.816272c -7.02  -4.28c
iter:  26 16:22:44  -134.815903c -7.13  -4.30c
iter:  27 16:24:02  -134.816212c -7.18  -4.38c
iter:  28 16:25:20  -134.815826c -7.17  -4.51c
iter:  29 16:26:37  -134.816049c -7.71c -4.46c

Converged after 29 iterations.

Dipole moment: (-161.845250, -0.624369, 0.163325) |e|*Ang

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

Kinetic:       -235.846366
Potential:      +36.232171
External:        +0.000000
XC:             +69.425429
Entropy (-ST):   -2.559031
Local:           -3.347768
--------------------------
Free energy:   -136.095565
Extrapolated:  -134.816049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45360    1.45720
  0   350     -0.43178    1.36676
  0   351     -0.40943    1.26637
  0   352     -0.40240    1.23340

  1   349     -0.39518    1.19900
  1   350     -0.37860    1.11824
  1   351     -0.35255    0.98853
  1   352     -0.34316    0.94167


Fermi level: -0.35484

No gap

Forces in eV/Ang:
  0 Pd    0.04175   -0.02250    0.03817
  1 Au    0.03706   -0.03044    0.00389
  2 Pd   -0.06265    0.02887    0.05998
  3 Au   -0.02236    0.04613   -0.06008
  4 Au    0.00800    0.00579   -0.03960
  5 Au   -0.02289   -0.01196   -0.04343
  6 Pd    0.02070    0.02224   -0.02124
  7 Pd   -0.01680    0.02733    0.02668
  8 Pd    0.00500   -0.00028   -0.05923
  9 Au   -0.00835   -0.00402   -0.01828
 10 Pd    0.00032    0.03036   -0.07929
 11 Pd    0.03303   -0.02444   -0.09727
 12 Pd    0.04050   -0.01247    0.01052
 13 Pd    0.02117   -0.04942    0.01814
 14 Pd    0.00103   -0.02379   -0.05158
 15 Pd    0.00123   -0.01447   -0.02757
 16 Pd    0.02055   -0.02017   -0.22060
 17 Pd    0.07458    0.01930   -0.02855
 18 Pd    0.01232   -0.01242    0.10002
 19 Pd    0.02672    0.00010    0.10634
 20 Pd   -0.04842    0.09011    0.00245
 21 Pd   -0.07896    0.02955   -0.01030
 22 Pd   -0.03960    0.00710   -0.06499
 23 Pd   -0.04294   -0.01285   -0.00227
 24 Au   -0.03651   -0.00686    0.02631
 25 Pd   -0.00251    0.01775    0.05595
 26 Pd   -0.01874    0.02911    0.08117
 27 Au   -0.00433   -0.02361   -0.03882
 28 Pd    0.01810    0.04005    0.01121
 29 Pd    0.00235   -0.02758    0.01487
 30 Au   -0.02726    0.01063    0.09833
 31 Au   -0.02154   -0.03454    0.11343
 32 Pd    0.00402    0.03540   -0.03134
 33 Pd   -0.02126   -0.01440   -0.06390
 34 Pd   -0.01027    0.00325    0.00612
 35 Pd    0.03140   -0.05892   -0.03286
 36 Pd    0.01635   -0.04573    0.06965
 37 Pd    0.03726    0.01378    0.05170
 38 Pd   -0.00607   -0.00361   -0.05305
 39 Pd    0.04904    0.01403   -0.09054
 40 Pd    0.03835   -0.07623    0.04315
 41 Pd    0.03107   -0.05923   -0.14690
 42 Au    0.01043    0.00079    0.14730
 43 Pd   -0.01118   -0.02550    0.07206
 44 Pd    0.01913    0.03174    0.02063
 45 Pd   -0.02913   -0.00820    0.05892
 46 Pd   -0.07497    0.12295   -0.02899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322388   -0.017532   10.031752    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081953    2.156844    9.959011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576529    4.052412   10.814921    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814517    1.807566   10.704683    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278596    3.690875   11.552568    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467046    1.476930   11.517856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944503    3.317508   12.482457    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163340    1.113538   12.490190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716805    2.930020   13.324373    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897496    0.723119   13.308217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397065    2.554366   14.138264    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593339    0.365501   14.159188    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058488    2.211274   14.950884    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297074    0.006542   14.956286    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789728    1.841743   15.753978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596935    4.031923   15.745320    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510260    1.455981   16.530506    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320696    3.681672   16.610740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191638    1.104856   17.435033    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974242    3.260002   17.394665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879635    0.744355   18.159351    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694864    2.918987   18.168673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570395    0.386089   18.895455    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.318463    2.539424   18.872753    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859345    4.418630    9.952404    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669198    6.590339   10.039253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174273    8.411467   10.831497    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408011    6.228512   10.709479    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834159    8.057021   11.574179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060394    5.899427   11.601411    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558810    7.717022   12.491221    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744777    5.498657   12.493762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294245    7.298678   13.323281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511944    5.108716   13.328736    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969460    6.949536   14.145044    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183663    4.763391   14.155050    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673354    6.594425   14.968893    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860107    4.389572   14.956253    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382926    6.232449   15.742061    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160867    8.428445   15.765530    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.052611    5.822661   16.607747    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880456    8.051415   16.536513    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.765697    5.479159   17.513678    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600516    7.702851   17.432699    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.525681    5.128663   18.133172    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274984    7.320655   18.142325    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.944814    7.065648   18.893592    ( 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 16:28:30  -135.246743  -2.40
iter:   2 16:29:50  -138.935519  -2.46  -2.47
iter:   3 16:31:08  -134.947439  -2.89  -1.96
iter:   4 16:32:26  -134.874286  -3.67  -2.78
iter:   5 16:33:43  -134.863558c -4.37  -3.09
iter:   6 16:35:00  -134.861794c -4.60  -3.20
iter:   7 16:36:17  -134.857770c -4.71  -3.27
iter:   8 16:37:35  -134.856289c -4.97  -3.47
iter:   9 16:38:42  -134.859440c -5.36  -3.59
iter:  10 16:39:40  -134.855665c -5.46  -3.57
iter:  11 16:40:38  -134.856800c -5.66  -3.67
iter:  12 16:41:44  -134.856350c -5.93  -3.86
iter:  13 16:43:07  -134.856240c -6.21  -3.91
iter:  14 16:44:30  -134.856214c -6.33  -3.98
iter:  15 16:45:53  -134.857257c -6.29  -4.10c
iter:  16 16:47:16  -134.855996c -6.62  -4.11c
iter:  17 16:48:39  -134.856363c -6.87  -4.21c
iter:  18 16:50:03  -134.856205c -7.14  -4.46c
iter:  19 16:51:26  -134.856289c -7.22  -4.50c
iter:  20 16:52:50  -134.856313c -7.54c -4.60c

Converged after 20 iterations.

Dipole moment: (-160.524895, 0.042232, 0.157553) |e|*Ang

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

Kinetic:       -236.897303
Potential:      +37.106040
External:        +0.000000
XC:             +69.541725
Entropy (-ST):   -2.548778
Local:           -3.332386
--------------------------
Free energy:   -136.130701
Extrapolated:  -134.856313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45948    1.45236
  0   350     -0.43721    1.35951
  0   351     -0.41740    1.27037
  0   352     -0.40800    1.22628

  1   349     -0.40231    1.19911
  1   350     -0.38599    1.11965
  1   351     -0.35923    0.98641
  1   352     -0.34994    0.94005


Fermi level: -0.36194

No gap

Forces in eV/Ang:
  0 Pd    0.00208   -0.01233    0.03210
  1 Au   -0.00314   -0.00679    0.00526
  2 Pd   -0.03473    0.00945    0.03343
  3 Au    0.00224    0.01919   -0.00771
  4 Au   -0.00103   -0.02891   -0.02652
  5 Au    0.00518   -0.00664   -0.01768
  6 Pd    0.02140   -0.00949   -0.00376
  7 Pd   -0.01801    0.02149    0.00530
  8 Pd   -0.01614   -0.02006   -0.05120
  9 Au    0.00900    0.02505   -0.04686
 10 Pd    0.01316    0.03199   -0.08463
 11 Pd    0.00531   -0.01837   -0.12613
 12 Pd    0.03840   -0.01671    0.02668
 13 Pd    0.03456   -0.02916    0.02595
 14 Pd    0.02001   -0.02388   -0.04481
 15 Pd    0.01232   -0.01989   -0.00879
 16 Pd    0.00511    0.00923   -0.09134
 17 Pd    0.01189   -0.02497   -0.03296
 18 Pd   -0.01673   -0.01636    0.03988
 19 Pd    0.00977    0.02106    0.08479
 20 Pd   -0.02456    0.05666   -0.01378
 21 Pd   -0.02430    0.00260   -0.01521
 22 Pd   -0.03351    0.02192   -0.05908
 23 Pd   -0.03743   -0.00438    0.01072
 24 Au   -0.02207    0.02292    0.04008
 25 Pd   -0.01801    0.02216    0.06216
 26 Pd    0.00270    0.00361    0.05915
 27 Au   -0.00792   -0.01402    0.01616
 28 Pd    0.02354    0.01621    0.03134
 29 Pd    0.01214   -0.01275    0.02927
 30 Au   -0.00178   -0.02422    0.02749
 31 Au   -0.01528    0.02145    0.05608
 32 Pd   -0.01195    0.01075   -0.04988
 33 Pd   -0.00926    0.01434   -0.06256
 34 Pd   -0.02304   -0.01516   -0.03688
 35 Pd    0.02441   -0.02200   -0.04849
 36 Pd    0.02694   -0.04856    0.04526
 37 Pd    0.02813   -0.01169    0.06324
 38 Pd    0.04030   -0.01289   -0.02918
 39 Pd    0.02876   -0.01768   -0.01419
 40 Pd    0.02422   -0.01425    0.02063
 41 Pd    0.00276   -0.01491   -0.06484
 42 Au   -0.00119    0.03538    0.08951
 43 Pd   -0.02459   -0.00310    0.03907
 44 Pd    0.01421   -0.00284    0.03742
 45 Pd   -0.00596    0.00336    0.02966
 46 Pd   -0.05655    0.07109    0.02990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336996   -0.025101   10.043828    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091163    2.144569    9.953806    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563161    4.062149   10.824948    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811581    1.812368   10.675556    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279613    3.696305   11.531832    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460356    1.477244   11.490690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943442    3.322866   12.479881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157612    1.122037   12.499983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721643    2.927489   13.320225    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898131    0.723092   13.308239    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400543    2.556515   14.130340    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599626    0.361802   14.152622    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061542    2.210881   14.959553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303750   -0.000348   14.967189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788810    1.839789   15.749541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597368    4.030964   15.745219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518561    1.450740   16.489501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340591    3.688042   16.616776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196343    1.103817   17.462540    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979308    3.253247   17.415740    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868287    0.761678   18.153317    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682076    2.922365   18.161786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560800    0.390682   18.863604    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299653    2.532561   18.846602    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850847    4.419768    9.949666    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669938    6.592238   10.056562    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170476    8.414553   10.847450    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410207    6.224629   10.684693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830734    8.062898   11.565092    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058076    5.900795   11.597102    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.553754    7.721139   12.512672    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737929    5.493445   12.517310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295358    7.297652   13.325176    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514241    5.104072   13.324722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968063    6.947519   14.155474    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188779    4.753353   14.159121    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676694    6.585902   14.991803    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865021    4.391763   14.974968    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380962    6.232630   15.734695    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165637    8.431392   15.756972    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055983    5.802229   16.624826    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887500    8.038523   16.508304    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.767380    5.475250   17.561567    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605258    7.699539   17.454929    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.535899    5.133626   18.124861    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268948    7.317896   18.142823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.926835    7.105132   18.866965    ( 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 16:54:47  -135.645236  -2.06
iter:   2 16:55:59  -141.931918  -2.16  -2.32
iter:   3 16:57:17  -135.099196  -2.62  -1.86
iter:   4 16:58:34  -134.902037  -3.31  -2.58
iter:   5 16:59:51  -134.877165c -4.02  -2.91
iter:   6 17:01:08  -134.874418c -4.24  -3.02
iter:   7 17:02:26  -134.865699c -4.44  -3.08
iter:   8 17:03:44  -134.864176c -4.56  -3.25
iter:   9 17:05:01  -134.862029c -4.90  -3.41
iter:  10 17:06:18  -134.866574c -5.05  -3.48
iter:  11 17:07:36  -134.862018c -5.36  -3.54
iter:  12 17:08:53  -134.862639c -5.66  -3.60
iter:  13 17:10:10  -134.862414c -5.76  -3.76
iter:  14 17:11:28  -134.862541c -6.02  -3.85
iter:  15 17:12:45  -134.862070c -6.11  -3.98
iter:  16 17:14:02  -134.863302c -6.25  -4.05c
iter:  17 17:15:19  -134.862081c -6.50  -4.09c
iter:  18 17:16:36  -134.862405c -6.79  -4.21c
iter:  19 17:17:52  -134.862349c -6.94  -4.36c
iter:  20 17:19:10  -134.862392c -7.13  -4.44c
iter:  21 17:20:27  -134.862354c -7.39  -4.54c
iter:  22 17:21:44  -134.862597c -7.47c -4.61c

Converged after 22 iterations.

Dipole moment: (-158.423522, 1.032366, 0.148010) |e|*Ang

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

Kinetic:       -236.686997
Potential:      +36.847622
External:        +0.000000
XC:             +69.568440
Entropy (-ST):   -2.531716
Local:           -3.325804
--------------------------
Free energy:   -136.128455
Extrapolated:  -134.862597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46667    1.44412
  0   350     -0.44389    1.34823
  0   351     -0.42831    1.27801
  0   352     -0.41319    1.20690

  1   349     -0.41173    1.19992
  1   350     -0.39523    1.11956
  1   351     -0.36906    0.98929
  1   352     -0.35794    0.93377


Fermi level: -0.37120

No gap

Forces in eV/Ang:
  0 Pd   -0.06479    0.01070    0.04196
  1 Au   -0.06528    0.03788    0.02348
  2 Pd    0.00622   -0.02416    0.00803
  3 Au    0.04099   -0.01340    0.07855
  4 Au   -0.01277   -0.08119    0.00652
  5 Au    0.04444    0.00091    0.03241
  6 Pd    0.01998   -0.05741    0.01775
  7 Pd   -0.01090    0.01080   -0.03155
  8 Pd   -0.04648   -0.04526   -0.03712
  9 Au    0.03263    0.06628   -0.08296
 10 Pd    0.03396    0.04265   -0.10813
 11 Pd   -0.04755   -0.00496   -0.18432
 12 Pd    0.03385   -0.02180    0.02852
 13 Pd    0.05327   -0.00395    0.01484
 14 Pd    0.05453   -0.02353   -0.04829
 15 Pd    0.03639   -0.03180    0.00848
 16 Pd   -0.02231    0.05591    0.12760
 17 Pd   -0.09435   -0.09712   -0.05437
 18 Pd   -0.07203   -0.02669   -0.05802
 19 Pd   -0.01967    0.07466    0.04406
 20 Pd    0.01708   -0.00261   -0.02168
 21 Pd    0.06101   -0.03179   -0.01633
 22 Pd   -0.02502    0.04299   -0.05228
 23 Pd   -0.03167    0.01127    0.03373
 24 Au   -0.00553    0.06530    0.06852
 25 Pd   -0.04399    0.02794    0.08039
 26 Pd    0.02961   -0.02643    0.03308
 27 Au   -0.01073   -0.00827    0.10920
 28 Pd    0.03606   -0.01194    0.07531
 29 Pd    0.02834   -0.00065    0.06240
 30 Au    0.03696   -0.07399   -0.08240
 31 Au   -0.00221    0.09669   -0.03004
 32 Pd   -0.03071   -0.01746   -0.07828
 33 Pd    0.00370    0.05071   -0.06210
 34 Pd   -0.04696   -0.04949   -0.11650
 35 Pd    0.01281    0.03462   -0.08519
 36 Pd    0.04644   -0.05153   -0.00975
 37 Pd    0.00999   -0.04610    0.06146
 38 Pd    0.11225   -0.03500    0.00099
 39 Pd    0.00441   -0.07172    0.08806
 40 Pd    0.01906    0.09125   -0.03034
 41 Pd   -0.03809    0.04889    0.07874
 42 Au   -0.02174    0.10363    0.00200
 43 Pd   -0.05319    0.02397   -0.01952
 44 Pd   -0.01346   -0.04923    0.06533
 45 Pd    0.02287    0.02685   -0.00831
 46 Pd   -0.01377   -0.02354    0.11705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328988   -0.022496   10.044024    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084532    2.150244    9.957141    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565998    4.058043   10.824147    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815073    1.811248   10.688563    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278652    3.689044   11.537720    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464836    1.476724   11.500371    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945842    3.318109   12.481714    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158224    1.120687   12.495472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717037    2.925501   13.317288    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899653    0.727235   13.302133    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401603    2.559999   14.122930    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595387    0.361753   14.138699    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064407    2.209127   14.958870    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305925   -0.000092   14.965068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793038    1.837909   15.745689    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599998    4.028368   15.744449    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514856    1.455711   16.504347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329892    3.679791   16.609780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190122    1.101854   17.452755    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977106    3.260752   17.415528    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871655    0.758826   18.153983    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687884    2.919967   18.162712    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560862    0.392391   18.868429    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302295    2.535234   18.857854    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852071    4.423909    9.956126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666431    6.594192   10.058168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173144    8.412537   10.847230    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408772    6.224487   10.699139    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835040    8.061509   11.573752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060912    5.899366   11.603471    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557004    7.715186   12.503308    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739174    5.500687   12.511556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293263    7.298283   13.318093    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512785    5.108438   13.319810    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964738    6.944909   14.143908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189219    4.757074   14.150731    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679478    6.583644   14.985578    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865292    4.388117   14.974335    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389367    6.229960   15.735303    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166130    8.425815   15.762580    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057381    5.812857   16.618396    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883540    8.044345   16.518136    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.765595    5.483968   17.550974    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599522    7.701476   17.448643    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.532196    5.129660   18.133117    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271561    7.320401   18.144217    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.929324    7.094436   18.883188    ( 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 17:23:36  -136.682441  -2.55
iter:   2 17:24:52  -153.962867  -1.68  -2.09
iter:   3 17:26:08  -136.432774  -2.30  -1.62
iter:   4 17:27:23  -135.071450  -2.87  -2.29
iter:   5 17:28:40  -134.913589  -3.54  -2.75
iter:   6 17:29:56  -134.890874c -4.17  -3.06
iter:   7 17:31:13  -134.885118c -4.74  -3.24
iter:   8 17:32:30  -134.882541c -4.61  -3.32
iter:   9 17:33:47  -134.881641c -5.25  -3.56
iter:  10 17:35:04  -134.882144c -5.67  -3.61
iter:  11 17:36:20  -134.881813c -5.70  -3.75
iter:  12 17:37:36  -134.883407c -5.75  -3.87
iter:  13 17:38:53  -134.882339c -6.28  -3.84
iter:  14 17:40:10  -134.883154c -6.27  -4.00
iter:  15 17:41:28  -134.882127c -6.45  -3.97
iter:  16 17:42:45  -134.882480c -6.60  -4.18c
iter:  17 17:43:44  -134.882050c -6.80  -4.19c
iter:  18 17:44:42  -134.882205c -7.10  -4.39c
iter:  19 17:45:35  -134.881692c -6.88  -4.39c
iter:  20 17:46:37  -134.881978c -7.51c -4.42c

Converged after 20 iterations.

Dipole moment: (-159.443788, 0.954061, 0.149154) |e|*Ang

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

Kinetic:       -236.514677
Potential:      +36.688827
External:        +0.000000
XC:             +69.522432
Entropy (-ST):   -2.539224
Local:           -3.308948
--------------------------
Free energy:   -136.151589
Extrapolated:  -134.881978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46571    1.45029
  0   350     -0.44419    1.36051
  0   351     -0.42490    1.27384
  0   352     -0.41306    1.21825

  1   349     -0.40883    1.19800
  1   350     -0.39227    1.11730
  1   351     -0.36532    0.98312
  1   352     -0.35577    0.93544


Fermi level: -0.36870

No gap

Forces in eV/Ang:
  0 Pd   -0.01739   -0.00850    0.01270
  1 Au   -0.01087    0.00780    0.01369
  2 Pd   -0.01117    0.00135    0.00205
  3 Au   -0.00259    0.00086    0.02202
  4 Au    0.00022   -0.01593   -0.00857
  5 Au    0.01430   -0.00706    0.00447
  6 Pd    0.01408   -0.01614    0.00956
  7 Pd    0.00876   -0.00747    0.00066
  8 Pd   -0.01135    0.01200   -0.01983
  9 Au   -0.01490    0.00793   -0.01668
 10 Pd    0.00972    0.00149   -0.04097
 11 Pd    0.01162   -0.01330   -0.04873
 12 Pd    0.01896   -0.01523    0.01849
 13 Pd    0.00216    0.00646   -0.00609
 14 Pd    0.02493   -0.01772   -0.02096
 15 Pd    0.02136   -0.00039   -0.00367
 16 Pd   -0.00403    0.00290   -0.02795
 17 Pd   -0.02566   -0.03256   -0.04040
 18 Pd   -0.03069   -0.00635   -0.01735
 19 Pd   -0.01352    0.03873    0.03423
 20 Pd   -0.00803    0.01432   -0.01149
 21 Pd    0.00301    0.02035   -0.02018
 22 Pd   -0.02388    0.01984   -0.01136
 23 Pd   -0.01226    0.00607    0.03379
 24 Au   -0.00937    0.03414    0.04968
 25 Pd   -0.02455    0.01488    0.02837
 26 Pd    0.01030   -0.00617   -0.00006
 27 Au   -0.00349   -0.00763    0.05142
 28 Pd    0.00699    0.00320    0.01899
 29 Pd    0.00071   -0.00958    0.01887
 30 Au    0.03706   -0.01548   -0.01146
 31 Au   -0.00310    0.00115    0.00967
 32 Pd   -0.00494    0.00865   -0.02391
 33 Pd    0.00386    0.00448   -0.02065
 34 Pd   -0.01970   -0.00282   -0.02044
 35 Pd    0.01167    0.00062   -0.03692
 36 Pd    0.01359   -0.01157    0.01543
 37 Pd    0.01321   -0.01648    0.03772
 38 Pd    0.04672   -0.03682    0.00878
 39 Pd    0.01631   -0.02808    0.00375
 40 Pd    0.00736    0.02133   -0.01752
 41 Pd   -0.01016    0.01035   -0.02062
 42 Au    0.00345    0.04187    0.01957
 43 Pd   -0.01250   -0.00207   -0.00876
 44 Pd   -0.00561   -0.01117    0.01975
 45 Pd   -0.01091    0.01011    0.00969
 46 Pd   -0.02057    0.01439    0.06917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326282   -0.023638   10.046389    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082636    2.151478    9.959254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564080    4.058120   10.825011    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815064    1.811628   10.691955    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278630    3.686117   11.536440    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466992    1.475628   11.501121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948146    3.315664   12.483122    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159189    1.119913   12.495431    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715083    2.926808   13.313772    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897792    0.728775   13.298997    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403132    2.560992   14.115691    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596772    0.359671   14.129411    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067731    2.206767   14.961566    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306866    0.000246   14.964404    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796953    1.835045   15.741830    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603280    4.027784   15.743576    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514186    1.456496   16.499891    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326093    3.674618   16.603375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185376    1.100612   17.450618    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975320    3.266763   17.421469    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870379    0.761494   18.152377    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688169    2.922634   18.159880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557103    0.395475   18.866139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300144    2.536120   18.863123    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850483    4.429082    9.963717    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662648    6.596635   10.063081    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174643    8.411691   10.848242    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408189    6.223157   10.706942    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836588    8.062200   11.577275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061345    5.897758   11.606854    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562049    7.712534   12.501840    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738540    5.501451   12.513610    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292430    7.299783   13.313783    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512987    5.109356   13.315875    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961496    6.944132   14.139903    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191246    4.756964   14.144553    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681918    6.581219   14.987907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867483    4.385530   14.980136    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396705    6.224644   15.735954    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168871    8.421456   15.762941    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058894    5.816044   16.615974    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882057    8.045767   16.514879    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.765915    5.490690   17.554665    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597118    7.701205   17.447791    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.531384    5.127989   18.136818    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270086    7.321956   18.146129    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.925857    7.096926   18.893672    ( 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 17:48:39  -135.407327  -3.04
iter:   2 17:49:57  -141.817084  -2.19  -2.34
iter:   3 17:51:13  -135.205024  -2.76  -1.85
iter:   4 17:52:26  -134.914764  -3.50  -2.62
iter:   5 17:53:40  -134.890422c -4.20  -3.19
iter:   6 17:54:56  -134.889683c -5.04  -3.45
iter:   7 17:56:11  -134.888582c -5.10  -3.53
iter:   8 17:57:26  -134.886666c -5.35  -3.72
iter:   9 17:58:42  -134.887286c -5.95  -3.80
iter:  10 17:59:58  -134.887315c -6.08  -3.99
iter:  11 18:01:13  -134.887693c -6.25  -4.08c
iter:  12 18:02:28  -134.887400c -6.47  -4.09c
iter:  13 18:03:44  -134.887207c -6.62  -4.26c
iter:  14 18:05:02  -134.886875c -6.88  -4.46c
iter:  15 18:06:18  -134.887278c -7.32  -4.59c
iter:  16 18:07:33  -134.887030c -7.36  -4.53c
iter:  17 18:08:33  -134.887042c -7.72c -4.76c

Converged after 17 iterations.

Dipole moment: (-159.562395, 1.094296, 0.148891) |e|*Ang

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

Kinetic:       -236.391358
Potential:      +36.603735
External:        +0.000000
XC:             +69.483643
Entropy (-ST):   -2.540723
Local:           -3.312700
--------------------------
Free energy:   -136.157404
Extrapolated:  -134.887042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46601    1.45418
  0   350     -0.44525    1.36805
  0   351     -0.42435    1.27443
  0   352     -0.41269    1.21972

  1   349     -0.40825    1.19846
  1   350     -0.39124    1.11556
  1   351     -0.36380    0.97888
  1   352     -0.35523    0.93614


Fermi level: -0.36802

No gap

Forces in eV/Ang:
  0 Pd    0.00513   -0.00676   -0.00533
  1 Au    0.00635   -0.00159    0.00442
  2 Pd   -0.00238   -0.00425   -0.00641
  3 Au   -0.00712    0.00632    0.00047
  4 Au    0.00344   -0.00300   -0.01491
  5 Au   -0.00170    0.00066   -0.00539
  6 Pd    0.00005   -0.00351    0.01421
  7 Pd    0.00976   -0.00562    0.00249
  8 Pd    0.00540    0.00544    0.00384
  9 Au   -0.00471   -0.00860    0.01467
 10 Pd    0.00203   -0.00562   -0.01459
 11 Pd    0.00990   -0.01170   -0.01382
 12 Pd    0.00994   -0.00606    0.01792
 13 Pd    0.00520   -0.01277   -0.00449
 14 Pd    0.00396   -0.00421   -0.00192
 15 Pd    0.00770    0.00802   -0.00991
 16 Pd   -0.00175   -0.00569   -0.00954
 17 Pd   -0.00220   -0.01361   -0.01619
 18 Pd   -0.00791    0.00541   -0.01360
 19 Pd   -0.01214    0.01335    0.00679
 20 Pd   -0.01225    0.01051   -0.02539
 21 Pd   -0.00617    0.01858   -0.02688
 22 Pd   -0.01745    0.01124   -0.02057
 23 Pd   -0.00726    0.00117   -0.00490
 24 Au   -0.01375    0.00532    0.02145
 25 Pd   -0.00744    0.00713    0.00534
 26 Pd   -0.00038   -0.00230   -0.01776
 27 Au   -0.00085   -0.00354    0.01302
 28 Pd    0.00068   -0.00037    0.01122
 29 Pd   -0.00700   -0.00451    0.00609
 30 Au    0.00846   -0.00442    0.02157
 31 Au    0.00174    0.00030    0.03906
 32 Pd    0.00152    0.00374    0.01450
 33 Pd    0.00535   -0.00417    0.01160
 34 Pd    0.00494    0.00068    0.00088
 35 Pd    0.01266   -0.01133   -0.00570
 36 Pd    0.01184    0.00340   -0.00328
 37 Pd    0.00620   -0.00203    0.01823
 38 Pd    0.00851   -0.00767    0.00066
 39 Pd   -0.00651   -0.00482   -0.00203
 40 Pd    0.00413    0.00549    0.00531
 41 Pd   -0.00468   -0.00065    0.00400
 42 Au   -0.00853    0.02413    0.01847
 43 Pd    0.00285   -0.00014   -0.01413
 44 Pd    0.00472   -0.00156   -0.00570
 45 Pd   -0.00801    0.00381   -0.00518
 46 Pd   -0.01264    0.01730    0.01119

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.049    42.048   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    166.623   166.623   1.2% |
Hamiltonian:                                24.795     0.152   0.0% |
 Atomic:                                     2.410     1.157   0.0% |
  XC Correction:                             1.253     1.253   0.0% |
 Calculate atomic Hamiltonians:             16.037    16.037   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.114     6.114   0.0% |
LCAO initialization:                       131.008     0.389   0.0% |
 LCAO eigensolver:                           7.477     0.003   0.0% |
  Calculate projections:                     0.073     0.073   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.729     0.729   0.0% |
  Orbital Layouts:                           0.532     0.532   0.0% |
  Potential matrix:                          6.057     6.057   0.0% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             121.783   121.783   0.9% |
 Set positions (LCAO WFS):                   1.358     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.730     0.730   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.745     0.745   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               13385.592   259.490   1.9% ||
 Davidson:                               11364.715  1993.805  14.4% |-----|
  Apply H:                                1252.824  1228.651   8.9% |---|
   HMM T:                                   24.173    24.173   0.2% |
  Subspace diag:                          2023.975     0.056   0.0% |
   calc_h_matrix:                         1556.757   287.597   2.1% ||
    Apply H:                              1269.160  1243.625   9.0% |---|
     HMM T:                                 25.534    25.534   0.2% |
   diagonalize:                             35.866    35.866   0.3% |
   rotate_psi:                             431.295   431.295   3.1% ||
  calc. matrices:                         4280.522  1764.351  12.8% |----|
   Apply H:                               2516.170  2467.756  17.9% |------|
    HMM T:                                  48.414    48.414   0.4% |
  diagonalize:                            1075.152  1075.152   7.8% |--|
  rotate_psi:                              738.437   738.437   5.3% |-|
 Density:                                 1145.575     0.013   0.0% |
  Atomic density matrices:                   3.855     3.855   0.0% |
  Mix:                                     457.743   457.743   3.3% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          683.807   683.796   5.0% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              578.139     3.425   0.0% |
  Atomic:                                   66.493    37.032   0.3% |
   XC Correction:                           29.461    29.461   0.2% |
  Calculate atomic Hamiltonians:           358.751   358.751   2.6% ||
  Communicate:                               0.037     0.037   0.0% |
  Poisson:                                   1.757     1.757   0.0% |
  XC 3D grid:                              147.676   147.676   1.1% |
 Orthonormalize:                            37.674     0.004   0.0% |
  calc_s_matrix:                             6.144     6.144   0.0% |
  inverse-cholesky:                          1.014     1.014   0.0% |
  projections:                              21.576    21.576   0.2% |
  rotate_psi_s:                              8.935     8.935   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      56.207    56.207   0.4% |
-------------------------------------------------------------------
Total:                                             13807.087 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 18:08:50 2023
