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

User:   lacmarco@node029.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    47315
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.36 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 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 Pd    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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 14:21:51  -172.753999
iter:   2 14:23:27  -162.999625  -1.30  -1.21
iter:   3 14:25:18  -169.052548  -1.54  -1.26
iter:   4 14:26:28  -161.755302  -1.32  -1.25
iter:   5 14:27:30  -148.469176  -0.68  -1.30
iter:   6 14:28:32  -142.094022  -1.47  -1.65
iter:   7 14:29:34  -136.473241  -1.90  -1.80
iter:   8 14:30:36  -135.002186  -2.18  -1.84
iter:   9 14:31:38  -135.486991  -2.35  -1.93
iter:  10 14:32:39  -134.437471  -2.43  -1.98
iter:  11 14:33:42  -134.035731  -2.90  -2.11
iter:  12 14:34:45  -133.846329  -2.75  -2.19
iter:  13 14:35:47  -133.797781c -3.15  -2.31
iter:  14 14:36:45  -133.664494c -3.37  -2.32
iter:  15 14:37:38  -133.639700c -3.28  -2.43
iter:  16 14:38:30  -133.633913c -3.58  -2.49
iter:  17 14:39:29  -133.694215c -3.90  -2.55
iter:  18 14:40:34  -133.586232c -3.91  -2.52
iter:  19 14:41:40  -133.579215c -4.00  -2.73
iter:  20 14:42:44  -133.578895c -4.08  -2.82
iter:  21 14:43:44  -133.579154c -4.70  -2.89
iter:  22 14:44:35  -133.578048c -4.75  -2.93
iter:  23 14:45:30  -133.607856c -4.49  -2.99
iter:  24 14:46:31  -133.573125c -4.64  -2.89
iter:  25 14:47:32  -133.572982c -5.10  -3.28
iter:  26 14:48:32  -133.571748c -5.48  -3.41
iter:  27 14:49:33  -133.572373c -5.16  -3.49
iter:  28 14:50:33  -133.570237c -5.63  -3.58
iter:  29 14:51:35  -133.572530c -5.74  -3.65
iter:  30 14:52:36  -133.569957c -6.01  -3.60
iter:  31 14:53:36  -133.569908c -6.20  -3.79
iter:  32 14:54:36  -133.569577c -6.18  -3.92
iter:  33 14:55:38  -133.569725c -6.47  -4.09c
iter:  34 14:56:38  -133.569395c -6.67  -4.22c
iter:  35 14:57:39  -133.570048c -6.75  -4.20c
iter:  36 14:58:39  -133.569567c -7.17  -4.13c
iter:  37 14:59:40  -133.569657c -7.26  -4.42c
iter:  38 15:00:42  -133.569666c -7.35  -4.59c
iter:  39 15:01:42  -133.569718c -7.89c -4.67c

Converged after 39 iterations.

Dipole moment: (-157.181027, -0.206271, 0.071455) |e|*Ang

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

Kinetic:       -219.374523
Potential:      +23.979547
External:        +0.000000
XC:             +66.490962
Entropy (-ST):   -2.557489
Local:           -3.386960
--------------------------
Free energy:   -134.848463
Extrapolated:  -133.569718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.40665    1.47115
  0   350     -0.39042    1.40565
  0   351     -0.36561    1.29711
  0   352     -0.33948    1.17390

  1   349     -0.34845    1.21705
  1   350     -0.33513    1.15271
  1   351     -0.32860    1.12070
  1   352     -0.31009    1.02875


Fermi level: -0.30434

No gap

Forces in eV/Ang:
  0 Pd    0.07413   -0.04717    0.46689
  1 Pd   -0.12345   -0.12560    0.27380
  2 Pd    0.17543    0.04360   -0.00426
  3 Au    0.22527   -0.22554   -0.54083
  4 Pd   -0.20615    0.03497   -0.26537
  5 Pd    0.17012    0.05686   -0.34460
  6 Au   -0.39585    0.00974    0.02139
  7 Pd   -0.15104   -0.08009   -0.07425
  8 Pd    0.22136   -0.07661    0.09096
  9 Pd   -0.13837   -0.26391    0.21278
 10 Pd    0.17950    0.02229   -0.10562
 11 Au   -0.06657    0.21844    0.01150
 12 Pd   -0.00010    0.01456   -0.07274
 13 Pd    0.27206    0.13055   -0.39825
 14 Pd   -0.19191   -0.07809    0.03781
 15 Au    0.11505   -0.45324   -0.28944
 16 Pd   -0.02700    0.03423    0.19493
 17 Pd    0.35056    0.11437    0.12628
 18 Au    0.17340    0.20721    0.60034
 19 Pd    0.03215   -0.05158    0.01043
 20 Pd    0.15185   -0.05221   -0.12682
 21 Pd   -0.04623   -0.29485    0.07833
 22 Pd   -0.19905    0.16522   -0.36022
 23 Pd   -0.27374   -0.03924   -0.42737
 24 Pd    0.02651    0.05374    0.15192
 25 Pd    0.14398    0.01319    0.33171
 26 Pd   -0.11350   -0.09679    0.11290
 27 Pd    0.00850    0.04235    0.15228
 28 Pd   -0.08982    0.00662   -0.41077
 29 Pd   -0.26884    0.22805   -0.36000
 30 Pd    0.21254    0.13684   -0.35892
 31 Au    0.01270    0.15224   -0.34679
 32 Pd    0.06121   -0.02803    0.02132
 33 Pd    0.36215   -0.07929   -0.19420
 34 Pd   -0.38754    0.00956    0.05775
 35 Pd   -0.09509    0.08367    0.20809
 36 Au    0.04371    0.11478   -0.34901
 37 Pd   -0.35526   -0.16989    0.05418
 38 Pd    0.51261    0.08136   -0.18449
 39 Pd    0.06717   -0.07643   -0.11754
 40 Pd   -0.20730   -0.10727    0.15920
 41 Pd   -0.31972    0.11620    0.24848
 42 Au   -0.65351   -0.13814    0.90371
 43 Au    0.06676    0.25009    0.83007
 44 Au    0.43340   -0.08264    0.59515
 45 Pd    0.27001   -0.09241   -0.15265
 46 Pd   -0.04838    0.31732   -0.49520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288299   -0.004717   10.046689    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063727    2.186085   10.027380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605650    4.035209   10.818960    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815447    1.809650   10.765303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260271    3.667906   11.612236    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502711    1.471449   11.604313    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934080    3.298942   12.460299    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163375    1.091314   12.450735    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712650    2.923866   13.286642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881490    0.706491   13.298824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401243    2.567315   14.086371    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581449    0.388284   14.098083    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076062    2.200101   14.909045    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308092    0.013055   14.876494    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773729    1.824395   15.739487    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599612    3.985525   15.706762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482999    1.469186   16.574586    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315942    3.675846   16.567721    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195819    1.120044   17.434513    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976880    3.292810   17.375523    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910512    0.727660   18.181184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685891    2.902042   18.201699    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568202    0.382963   18.977231    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355919    2.561162   18.970516    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873909    4.402664   10.015192    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680842    6.597254   10.033171    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167129    8.418461   10.830676    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384142    6.233729   10.834614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862277    8.062360   11.597696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049188    5.885858   11.602773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.585292    7.708941   12.422268    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.770121    5.511836   12.423481    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287007    7.326013   13.279679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521915    5.122242   13.258126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.934911    6.963332   14.102708    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168969    4.772097   14.117742    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670815    6.607413   14.881419    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.835732    4.380301   14.921738    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.434554    6.237630   15.717257    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185196    8.420496   15.723952    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055342    5.852327   16.571013    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.839286    8.073319   16.579941    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.703500    5.482799   17.464850    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570713    7.720266   17.457487    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.529040    5.121908   18.253381    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.307886    7.319576   18.178601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968827    6.994108   18.963732    ( 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 15:03:14  -143.558597  -1.18
iter:   2 15:04:16  -163.519811  -1.29  -1.78
iter:   3 15:05:18  -138.490648  -1.72  -1.53
iter:   4 15:06:21  -135.034435  -2.30  -1.97
iter:   5 15:07:24  -134.424367  -2.72  -2.26
iter:   6 15:08:27  -134.433615  -2.78  -2.39
iter:   7 15:09:31  -134.157149c -3.19  -2.37
iter:   8 15:10:33  -134.074233  -3.81  -2.59
iter:   9 15:11:37  -134.058406c -3.69  -2.74
iter:  10 15:12:39  -134.056741c -4.20  -2.84
iter:  11 15:13:40  -134.046999c -4.66  -2.91
iter:  12 15:14:43  -134.040065c -4.27  -2.99
iter:  13 15:15:46  -134.050339c -4.59  -3.16
iter:  14 15:16:49  -134.041936c -4.78  -3.13
iter:  15 15:17:52  -134.040215c -5.19  -3.28
iter:  16 15:18:56  -134.040919c -4.86  -3.48
iter:  17 15:19:48  -134.039755c -5.46  -3.64
iter:  18 15:20:40  -134.040570c -5.86  -3.70
iter:  19 15:21:31  -134.039906c -5.84  -3.75
iter:  20 15:22:23  -134.039209c -5.86  -3.86
iter:  21 15:23:15  -134.039510c -6.33  -3.81
iter:  22 15:24:07  -134.039370c -6.60  -4.05c
iter:  23 15:24:58  -134.039097c -6.79  -4.13c
iter:  24 15:25:49  -134.039369c -6.85  -4.18c
iter:  25 15:26:41  -134.039219c -7.05  -4.23c
iter:  26 15:27:32  -134.039135c -6.95  -4.37c
iter:  27 15:28:36  -134.039388c -7.17  -4.34c
iter:  28 15:29:44  -134.039302c -7.36  -4.45c
iter:  29 15:30:50  -134.039221c -7.54c -4.67c

Converged after 29 iterations.

Dipole moment: (-164.552786, -0.658223, 0.055456) |e|*Ang

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

Kinetic:       -229.507363
Potential:      +32.502681
External:        +0.000000
XC:             +67.596080
Entropy (-ST):   -2.563073
Local:           -3.349082
--------------------------
Free energy:   -135.320758
Extrapolated:  -134.039221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41506    1.45457
  0   350     -0.40092    1.39670
  0   351     -0.37731    1.29286
  0   352     -0.34852    1.15642

  1   349     -0.35916    1.20788
  1   350     -0.34856    1.15665
  1   351     -0.33681    1.09888
  1   352     -0.32395    1.03488


Fermi level: -0.31697

No gap

Forces in eV/Ang:
  0 Pd    0.06357   -0.01968    0.13442
  1 Pd   -0.04160   -0.09106    0.18126
  2 Pd    0.04283   -0.04520   -0.02909
  3 Au    0.05545   -0.03214   -0.15984
  4 Pd   -0.07045    0.02709   -0.21588
  5 Pd   -0.00017    0.04650   -0.21970
  6 Au    0.00383    0.00787   -0.04625
  7 Pd   -0.00852    0.04259    0.01114
  8 Pd   -0.11415   -0.00761   -0.22471
  9 Pd   -0.02914    0.02089   -0.08479
 10 Pd    0.19159   -0.02560   -0.06951
 11 Au    0.02110   -0.03941   -0.04017
 12 Pd   -0.06910   -0.08234    0.05181
 13 Pd    0.06013    0.02899    0.07767
 14 Pd   -0.12624   -0.02329   -0.00941
 15 Au   -0.03357    0.24471    0.19533
 16 Pd    0.14798   -0.10165   -0.09660
 17 Pd    0.11368    0.03664    0.08298
 18 Au    0.13846    0.00267    0.23531
 19 Pd    0.02961   -0.09720    0.06610
 20 Pd   -0.04625    0.05971   -0.03094
 21 Pd   -0.06998    0.03568   -0.02820
 22 Pd   -0.16366    0.11810   -0.05952
 23 Pd   -0.18129   -0.03667   -0.17506
 24 Pd    0.00636   -0.05014    0.12088
 25 Pd    0.13611    0.02622    0.05254
 26 Pd   -0.02311    0.01204    0.06938
 27 Pd    0.03371   -0.01152    0.00897
 28 Pd   -0.05181    0.05978   -0.17902
 29 Pd   -0.11487    0.05474   -0.19132
 30 Pd   -0.01958    0.07241   -0.00429
 31 Au   -0.11461   -0.03406    0.09604
 32 Pd   -0.00943   -0.02111   -0.04421
 33 Pd    0.08911    0.00637   -0.03423
 34 Pd   -0.00357   -0.08405   -0.02239
 35 Pd   -0.00609   -0.00645   -0.02336
 36 Au    0.03677   -0.05808    0.23825
 37 Pd    0.01502    0.08146    0.03350
 38 Pd   -0.14139    0.03868    0.08063
 39 Pd   -0.08525    0.06382    0.04272
 40 Pd   -0.03271   -0.10692    0.10091
 41 Pd    0.08098   -0.10000   -0.15115
 42 Au    0.20194   -0.12852    0.24130
 43 Au    0.06480   -0.17262    0.22107
 44 Au    0.05163    0.03673    0.03043
 45 Pd    0.11153   -0.01992   -0.10916
 46 Pd   -0.13623    0.26839   -0.08746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296996   -0.007882   10.071141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056571    2.173249   10.053399    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613961    4.030907   10.815560    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826172    1.801578   10.736508    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248210    3.671678   11.582435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506017    1.477861   11.572528    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.926779    3.300029   12.455444    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159451    1.094604   12.450553    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703962    2.921501   13.262800    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875463    0.703714   13.293316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.426596    2.564833   14.076381    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582554    0.388061   14.093728    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068182    2.190997   14.913530    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320266    0.018912   14.877566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755585    1.820213   15.739154    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598033    4.004566   15.723375    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499343    1.458265   16.567382    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335755    3.682258   16.579650    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214995    1.124399   17.473077    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980885    3.280719   17.383263    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908207    0.733447   18.175178    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677009    2.900347   18.200015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545652    0.399658   18.963404    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329899    2.556214   18.942203    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875153    4.397997   10.031944    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699175    6.600501   10.045644    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162276    8.417941   10.840793    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388152    6.233244   10.838613    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854614    8.069305   11.569255    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030837    5.896557   11.573923    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.587213    7.719871   12.414763    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757302    5.510928   12.427653    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287128    7.323058   13.275055    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.539154    5.121419   13.250428    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.926930    6.953935   14.101284    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166416    4.772997   14.119146    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675862    6.603034   14.901760    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.830501    4.386268   14.926616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.428452    6.243631   15.722844    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176789    8.426278   15.726525    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.047561    5.838040   16.585629    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.842270    8.064188   16.567563    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.713751    5.465446   17.510026    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579407    7.705473   17.498917    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.543398    5.124480   18.268483    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325880    7.315499   18.163171    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.952350    7.030911   18.944081    ( 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 15:32:30  -136.733637  -1.82
iter:   2 15:33:32  -143.585965  -1.82  -2.05
iter:   3 15:34:33  -135.937175  -2.18  -1.81
iter:   4 15:35:35  -134.308760  -2.94  -2.18
iter:   5 15:36:37  -134.233789  -3.32  -2.69
iter:   6 15:37:38  -134.187202c -3.90  -2.71
iter:   7 15:38:39  -134.172629c -4.26  -2.93
iter:   8 15:39:42  -134.166998c -4.12  -3.02
iter:   9 15:40:43  -134.164664c -4.58  -3.17
iter:  10 15:41:45  -134.165493c -5.10  -3.25
iter:  11 15:42:46  -134.162788c -5.15  -3.33
iter:  12 15:43:49  -134.162978c -5.02  -3.43
iter:  13 15:44:50  -134.162950c -5.60  -3.65
iter:  14 15:45:48  -134.162792c -5.78  -3.72
iter:  15 15:46:41  -134.162528c -5.92  -3.82
iter:  16 15:47:33  -134.163705c -5.91  -3.90
iter:  17 15:48:34  -134.162303c -6.23  -3.79
iter:  18 15:49:35  -134.162552c -6.52  -4.03c
iter:  19 15:50:37  -134.162418c -6.72  -4.16c
iter:  20 15:51:39  -134.162383c -6.88  -4.26c
iter:  21 15:52:40  -134.162291c -7.01  -4.33c
iter:  22 15:53:41  -134.162419c -7.34  -4.42c
iter:  23 15:54:43  -134.162206c -7.44c -4.42c

Converged after 23 iterations.

Dipole moment: (-164.478722, -0.822797, 0.048033) |e|*Ang

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

Kinetic:       -231.284362
Potential:      +33.856284
External:        +0.000000
XC:             +67.918825
Entropy (-ST):   -2.554013
Local:           -3.375947
--------------------------
Free energy:   -135.439213
Extrapolated:  -134.162206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42346    1.44911
  0   350     -0.41042    1.39559
  0   351     -0.38551    1.28568
  0   352     -0.35880    1.15891

  1   349     -0.36849    1.20574
  1   350     -0.35733    1.15175
  1   351     -0.34321    1.08214
  1   352     -0.33392    1.03585


Fermi level: -0.32674

No gap

Forces in eV/Ang:
  0 Pd    0.05270   -0.01323   -0.03681
  1 Pd   -0.00643   -0.06141    0.04834
  2 Pd   -0.03825    0.01149   -0.04539
  3 Au   -0.01370    0.00845   -0.11260
  4 Pd    0.02443    0.01030   -0.13573
  5 Pd   -0.03064    0.01426   -0.09861
  6 Au   -0.00932    0.02571    0.04942
  7 Pd    0.00939    0.04043    0.08333
  8 Pd   -0.00370    0.00624   -0.02926
  9 Pd    0.02593    0.03171   -0.07711
 10 Pd   -0.06400    0.04699   -0.01557
 11 Au    0.02283   -0.02312   -0.09302
 12 Pd   -0.00004    0.00597    0.04296
 13 Pd   -0.04651   -0.05170    0.12995
 14 Pd    0.06255    0.03327   -0.07961
 15 Au    0.01911   -0.01520    0.01177
 16 Pd    0.08296   -0.05346   -0.17733
 17 Pd   -0.01506   -0.02172    0.02103
 18 Au   -0.02481   -0.06428    0.13650
 19 Pd    0.04620   -0.00224    0.05219
 20 Pd   -0.02091    0.07079   -0.00854
 21 Pd   -0.04309    0.03806   -0.05936
 22 Pd   -0.09759    0.05478   -0.04327
 23 Pd   -0.10394   -0.02829   -0.04680
 24 Pd    0.01812   -0.04120    0.05295
 25 Pd    0.08252   -0.01996    0.02189
 26 Pd    0.00911    0.04137    0.00504
 27 Pd   -0.00608   -0.01208   -0.05430
 28 Pd    0.00760   -0.00453   -0.05691
 29 Pd   -0.00225   -0.02821   -0.08844
 30 Pd   -0.11313   -0.02472    0.18640
 31 Au   -0.01880    0.06505    0.13365
 32 Pd   -0.02518    0.00028    0.02315
 33 Pd   -0.08065   -0.00883    0.04996
 34 Pd    0.03586   -0.02111   -0.04482
 35 Pd    0.02451   -0.01523   -0.05801
 36 Au    0.01733    0.01147    0.10457
 37 Pd    0.04304    0.03276    0.05818
 38 Pd   -0.10169    0.00768    0.04156
 39 Pd   -0.01099   -0.00977   -0.00138
 40 Pd    0.09582   -0.05650    0.03720
 41 Pd    0.09915   -0.10092   -0.15170
 42 Au    0.07054   -0.00229    0.15235
 43 Au    0.01476   -0.03472    0.12943
 44 Au    0.05023    0.01798    0.02534
 45 Pd    0.01363    0.00187   -0.01475
 46 Pd   -0.04842    0.13528   -0.00840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308830   -0.011517   10.079934    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051616    2.158014   10.073364    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613360    4.031306   10.807557    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830584    1.797446   10.703498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245020    3.675006   11.548315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504497    1.483022   11.542273    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.918715    3.304303   12.460940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157813    1.101026   12.461917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702130    2.920738   13.249998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875529    0.704694   13.281951    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.429006    2.570919   14.069147    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585676    0.386710   14.078556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065064    2.188415   14.920863    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320917    0.014946   14.893093    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755690    1.822659   15.727778    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601307    4.005492   15.728856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517632    1.446488   16.540563    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.344767    3.682727   16.588645    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220622    1.118745   17.514003    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989514    3.275121   17.394031    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905714    0.745550   18.170336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666773    2.902380   18.191451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.520596    0.415832   18.948158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301827    2.549757   18.920074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878541    4.390665   10.047745    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.719836    6.599001   10.056964    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160593    8.422834   10.846612    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388931    6.231700   10.833744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851830    8.071450   11.545762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.020667    5.898870   11.546161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573527    7.721903   12.435516    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.749623    5.521525   12.445440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284096    7.321662   13.276810    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.537696    5.119041   13.252799    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.925266    6.947239   14.094744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168064    4.771939   14.113250    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680805    6.604087   14.921670    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.831281    4.391761   14.937550    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.416164    6.247905   15.729329    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172515    8.426399   15.726205    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056460    5.823124   16.598362    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.854818    8.046989   16.542956    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.721775    5.456926   17.558802    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585636    7.696984   17.542162    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.560575    5.127320   18.283888    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.337578    7.313270   18.153455    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.938316    7.068232   18.930317    ( 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 15:56:13  -134.955534  -2.04
iter:   2 15:57:15  -137.488429  -2.29  -2.30
iter:   3 15:58:17  -135.021993  -2.62  -2.04
iter:   4 15:59:18  -134.262621  -3.37  -2.35
iter:   5 16:00:20  -134.248524  -3.83  -2.95
iter:   6 16:01:22  -134.237737c -4.23  -2.97
iter:   7 16:02:23  -134.233944c -4.46  -3.15
iter:   8 16:03:25  -134.232763c -4.57  -3.26
iter:   9 16:04:27  -134.232929c -5.00  -3.40
iter:  10 16:05:29  -134.233571c -5.18  -3.38
iter:  11 16:06:29  -134.231491c -5.14  -3.50
iter:  12 16:07:30  -134.231529c -5.52  -3.74
iter:  13 16:08:32  -134.231585c -5.90  -3.85
iter:  14 16:09:30  -134.231197c -6.09  -3.91
iter:  15 16:10:21  -134.230961c -6.01  -3.98
iter:  16 16:11:13  -134.231735c -6.41  -4.15c
iter:  17 16:12:05  -134.231045c -6.59  -3.97
iter:  18 16:13:09  -134.231117c -6.95  -4.28c
iter:  19 16:14:16  -134.231155c -7.02  -4.35c
iter:  20 16:15:23  -134.231095c -7.12  -4.41c
iter:  21 16:16:29  -134.231117c -7.37  -4.50c
iter:  22 16:17:34  -134.231230c -7.53c -4.61c

Converged after 22 iterations.

Dipole moment: (-163.751702, -0.524151, 0.043677) |e|*Ang

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

Kinetic:       -233.275321
Potential:      +35.376301
External:        +0.000000
XC:             +68.292236
Entropy (-ST):   -2.539160
Local:           -3.354866
--------------------------
Free energy:   -135.500810
Extrapolated:  -134.231230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43711    1.45396
  0   350     -0.42221    1.39286
  0   351     -0.39369    1.26605
  0   352     -0.37194    1.16240

  1   349     -0.38057    1.20410
  1   350     -0.36836    1.14490
  1   351     -0.35446    1.07629
  1   352     -0.34497    1.02897


Fermi level: -0.33917

No gap

Forces in eV/Ang:
  0 Pd    0.00013   -0.03391   -0.02169
  1 Pd    0.03370   -0.00803   -0.04508
  2 Pd   -0.06662    0.02995   -0.01472
  3 Au   -0.03055    0.02588   -0.03605
  4 Pd    0.01673    0.00255   -0.03052
  5 Pd   -0.01041   -0.01251   -0.02616
  6 Au    0.04823    0.02749    0.05485
  7 Pd   -0.05118   -0.01872    0.09696
  8 Pd   -0.00642    0.02048   -0.01407
  9 Pd    0.04058    0.03390   -0.03985
 10 Pd   -0.07742    0.03317   -0.04022
 11 Au   -0.01935    0.00814   -0.10127
 12 Pd    0.00859    0.01807    0.06794
 13 Pd   -0.03460   -0.01608    0.09499
 14 Pd    0.10082   -0.01145   -0.07972
 15 Au    0.01687   -0.05158   -0.00513
 16 Pd    0.00564   -0.03944   -0.08538
 17 Pd   -0.03927   -0.04705   -0.02617
 18 Au   -0.08090   -0.02487    0.02128
 19 Pd   -0.01012    0.02064    0.01552
 20 Pd   -0.00255    0.04910   -0.06380
 21 Pd    0.02147    0.03496   -0.07145
 22 Pd   -0.01142    0.00588   -0.07258
 23 Pd   -0.05349   -0.02871    0.02063
 24 Pd    0.02121   -0.01016    0.02878
 25 Pd    0.01543   -0.02612    0.02468
 26 Pd    0.02892    0.00699   -0.02104
 27 Pd   -0.03154    0.01276   -0.00981
 28 Pd    0.02150   -0.02104   -0.01695
 29 Pd    0.05536   -0.03611   -0.01024
 30 Pd   -0.00896   -0.01412    0.07718
 31 Au    0.00510    0.00978    0.03712
 32 Pd   -0.03511   -0.00346    0.01796
 33 Pd   -0.08020   -0.00294    0.01023
 34 Pd    0.00108    0.02468   -0.04730
 35 Pd   -0.01732    0.01452   -0.02016
 36 Au   -0.00740   -0.02391    0.08899
 37 Pd    0.06161    0.00283    0.05472
 38 Pd    0.02272   -0.05475    0.02157
 39 Pd    0.05187   -0.02043   -0.02009
 40 Pd    0.07039   -0.00350   -0.03239
 41 Pd    0.03927   -0.01122   -0.04971
 42 Au    0.02516    0.08543    0.06923
 43 Au   -0.05081    0.03781    0.07133
 44 Au    0.01824   -0.00567    0.00826
 45 Pd   -0.03917   -0.00118    0.03337
 46 Pd    0.03469    0.02102    0.03375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313628   -0.017826   10.084253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.053562    2.150401   10.077449    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605660    4.034785   10.802788    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829705    1.798258   10.684009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244043    3.676972   11.529328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503425    1.483888   11.524444    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921651    3.309451   12.469077    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149385    1.100643   12.478261    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699255    2.922882   13.240209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879932    0.708933   13.272572    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423871    2.576644   14.059671    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583944    0.387622   14.059706    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063937    2.188522   14.933029    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.318822    0.012917   14.910227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766118    1.820824   15.713706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.604283    4.001872   15.732538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526257    1.435879   16.520525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.345706    3.677617   16.589711    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214631    1.114825   17.535401    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991121    3.274182   17.400466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904389    0.756584   18.158942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665382    2.907223   18.179025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.508053    0.424162   18.931174    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.281917    2.543109   18.911463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882628    4.386504   10.059172    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730951    6.595611   10.065977    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163167    8.424892   10.847216    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385517    6.233019   10.832014    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852562    8.070416   11.531550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.022017    5.896673   11.531746    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569293    7.722674   12.449885    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745893    5.525553   12.455728    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278493    7.320228   13.278888    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.529750    5.117800   13.253199    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.923151    6.947149   14.086239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165507    4.773929   14.109354    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.682052    6.600267   14.942856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.838788    4.394591   14.948973    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.415384    6.242593   15.734940    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177073    8.424642   15.723729    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.066897    5.815959   16.600067    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863851    8.039328   16.527499    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.728825    5.463186   17.590411    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581887    7.697405   17.571862    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.570639    5.127693   18.292373    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.338809    7.311673   18.152509    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.936323    7.088111   18.927307    ( 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 16:19:05  -134.703824  -2.36
iter:   2 16:20:06  -138.611604  -2.39  -2.42
iter:   3 16:21:08  -134.549798  -2.77  -1.98
iter:   4 16:22:10  -134.291583  -3.50  -2.55
iter:   5 16:23:12  -134.266821c -4.03  -3.00
iter:   6 16:24:13  -134.268856c -4.63  -3.15
iter:   7 16:25:16  -134.261706c -4.81  -3.19
iter:   8 16:26:18  -134.260516c -4.80  -3.36
iter:   9 16:27:20  -134.261728c -5.26  -3.51
iter:  10 16:28:24  -134.260051c -5.48  -3.56
iter:  11 16:29:26  -134.259697c -5.75  -3.57
iter:  12 16:30:29  -134.260269c -5.45  -3.75
iter:  13 16:31:30  -134.259386c -6.15  -3.83
iter:  14 16:32:31  -134.259532c -6.44  -3.96
iter:  15 16:33:34  -134.259671c -6.48  -4.04c
iter:  16 16:34:37  -134.259198c -6.49  -4.06c
iter:  17 16:35:40  -134.259287c -6.71  -4.19c
iter:  18 16:36:42  -134.259345c -7.14  -4.37c
iter:  19 16:37:45  -134.259245c -7.11  -4.36c
iter:  20 16:38:47  -134.259363c -7.31  -4.51c
iter:  21 16:39:48  -134.259436c -7.43c -4.60c

Converged after 21 iterations.

Dipole moment: (-163.221520, -0.018325, 0.041977) |e|*Ang

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

Kinetic:       -234.235474
Potential:      +36.115829
External:        +0.000000
XC:             +68.477789
Entropy (-ST):   -2.530564
Local:           -3.352299
--------------------------
Free energy:   -135.524718
Extrapolated:  -134.259436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44645    1.45876
  0   350     -0.43071    1.39442
  0   351     -0.39815    1.24890
  0   352     -0.38121    1.16792

  1   349     -0.38952    1.20797
  1   350     -0.37578    1.14139
  1   351     -0.36226    1.07461
  1   352     -0.35185    1.02269


Fermi level: -0.34731

No gap

Forces in eV/Ang:
  0 Pd   -0.00785   -0.01859   -0.00328
  1 Pd    0.02426    0.00707   -0.01628
  2 Pd   -0.03160    0.01119   -0.00377
  3 Au   -0.01111    0.00173    0.00382
  4 Pd    0.01813   -0.00652    0.01624
  5 Pd   -0.00711   -0.01119   -0.01527
  6 Au   -0.01341   -0.02744    0.04180
  7 Pd   -0.00293   -0.00311    0.03087
  8 Pd    0.00720    0.02147   -0.01147
  9 Pd   -0.01065    0.02107   -0.02971
 10 Pd   -0.05141    0.01915   -0.03573
 11 Au    0.00579   -0.02076   -0.06199
 12 Pd    0.01942    0.01349    0.03915
 13 Pd   -0.01478   -0.02884    0.06209
 14 Pd    0.05929   -0.01639   -0.05140
 15 Au    0.02238   -0.04005   -0.01718
 16 Pd   -0.03394   -0.00836   -0.03175
 17 Pd   -0.03651   -0.04073   -0.02151
 18 Au   -0.05101   -0.00413   -0.02354
 19 Pd   -0.01293    0.03541   -0.00724
 20 Pd   -0.00687    0.01105   -0.07909
 21 Pd    0.01782    0.02624   -0.05738
 22 Pd    0.00270    0.00179   -0.03537
 23 Pd   -0.01621   -0.02136    0.04427
 24 Pd    0.00861    0.01288   -0.01241
 25 Pd   -0.02907   -0.01282    0.00753
 26 Pd    0.01060   -0.01293   -0.00730
 27 Pd    0.00394    0.00806    0.01746
 28 Pd    0.02599   -0.01620   -0.02020
 29 Pd    0.03045   -0.01727    0.01593
 30 Pd    0.01179   -0.02610    0.03858
 31 Au    0.02884    0.02528    0.02141
 32 Pd   -0.01379    0.00493    0.01035
 33 Pd   -0.05493    0.00833    0.00111
 34 Pd   -0.00776    0.02428   -0.03365
 35 Pd   -0.00523    0.00457   -0.01168
 36 Au    0.00322   -0.00432    0.02227
 37 Pd    0.03194   -0.00941    0.04563
 38 Pd    0.04788   -0.03654    0.02257
 39 Pd    0.03590   -0.01609   -0.01635
 40 Pd    0.03770    0.03110   -0.02789
 41 Pd   -0.01670    0.02873   -0.00384
 42 Au   -0.01315    0.06788    0.02511
 43 Au   -0.02391    0.02459    0.03159
 44 Au    0.00894   -0.01182   -0.00064
 45 Pd   -0.01658    0.00086    0.02739
 46 Pd    0.03121   -0.00493    0.03325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315428   -0.023104   10.087159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057106    2.147085   10.079635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598845    4.037104   10.799847    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828648    1.798098   10.674547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245586    3.677083   11.521261    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.501868    1.483295   11.512029    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.919828    3.307079   12.477963    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146223    1.101010   12.488937    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698143    2.926744   13.232062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879245    0.713801   13.263323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416565    2.581534   14.049942    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584818    0.384088   14.042790    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065656    2.189569   14.943905    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316587    0.007795   14.927098    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777134    1.817646   15.700494    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608561    3.997271   15.733496    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526515    1.429407   16.506477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342190    3.670149   16.588256    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206805    1.112606   17.543771    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990562    3.277968   17.402789    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902215    0.763171   18.142446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666208    2.913325   18.165371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.501035    0.429451   18.918778    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.269332    2.536889   18.912242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885520    4.386178   10.063144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.732762    6.592768   10.071269    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165208    8.423982   10.847460    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385560    6.234427   10.833962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856077    8.068388   11.520402    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025151    5.894088   11.525745    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568609    7.719750   12.461759    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.747469    5.531163   12.464569    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274335    7.320240   13.280779    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.519635    5.118628   13.253304    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.921146    6.949494   14.077690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163995    4.775079   14.105652    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.683713    6.597907   14.956766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846248    4.395271   14.960725    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.420159    6.236044   15.741531    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182788    8.422305   15.720876    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076234    5.816398   16.598284    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865762    8.039144   16.518760    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.731684    5.473623   17.610105    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578221    7.698835   17.591360    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.576909    5.126573   18.296298    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.338698    7.310948   18.154581    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.938052    7.099041   18.929619    ( 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 16:41:21  -134.467058  -2.59
iter:   2 16:42:24  -136.768047  -2.73  -2.59
iter:   3 16:43:27  -134.333210  -3.09  -2.08
iter:   4 16:44:30  -134.275256  -3.89  -2.85
iter:   5 16:45:33  -134.273072c -4.60  -3.24
iter:   6 16:46:36  -134.271332c -4.80  -3.30
iter:   7 16:47:37  -134.271125c -4.90  -3.40
iter:   8 16:48:39  -134.270228c -5.24  -3.56
iter:   9 16:49:31  -134.273624c -5.43  -3.63
iter:  10 16:50:18  -134.269911c -5.62  -3.50
iter:  11 16:51:04  -134.269967c -5.79  -3.84
iter:  12 16:52:03  -134.269929c -6.19  -4.00
iter:  13 16:53:11  -134.269724c -6.24  -4.10c
iter:  14 16:54:18  -134.269736c -6.52  -4.30c
iter:  15 16:55:25  -134.269524c -6.81  -4.36c
iter:  16 16:56:34  -134.269685c -7.20  -4.32c
iter:  17 16:57:36  -134.269631c -7.26  -4.45c
iter:  18 16:58:38  -134.269666c -7.35  -4.53c
iter:  19 16:59:40  -134.269679c -7.56c -4.63c

Converged after 19 iterations.

Dipole moment: (-162.725385, 0.672308, 0.041477) |e|*Ang

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

Kinetic:       -234.716581
Potential:      +36.504886
External:        +0.000000
XC:             +68.542506
Entropy (-ST):   -2.525848
Local:           -3.337567
--------------------------
Free energy:   -135.532603
Extrapolated:  -134.269679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45091    1.46186
  0   350     -0.43438    1.39443
  0   351     -0.39951    1.23800
  0   352     -0.38701    1.17826

  1   349     -0.39389    1.21134
  1   350     -0.37916    1.13999
  1   351     -0.36550    1.07249
  1   352     -0.35444    1.01731


Fermi level: -0.35098

No gap

Forces in eV/Ang:
  0 Pd   -0.00646    0.00085    0.02464
  1 Pd    0.00562    0.01149    0.00935
  2 Pd    0.02197   -0.00301    0.00841
  3 Au   -0.00345   -0.00920    0.02101
  4 Pd   -0.00238   -0.00629    0.04920
  5 Pd    0.01512   -0.00797    0.00851
  6 Au   -0.00534    0.00544    0.00685
  7 Pd   -0.00427   -0.01578   -0.01291
  8 Pd    0.00359   -0.00331    0.01232
  9 Pd   -0.01610   -0.01204    0.00663
 10 Pd    0.00863   -0.02141   -0.00785
 11 Au    0.00325   -0.00965   -0.01849
 12 Pd   -0.00090   -0.00823   -0.00075
 13 Pd    0.02163   -0.00857   -0.00998
 14 Pd   -0.00363   -0.00414   -0.02288
 15 Au    0.01434    0.00246   -0.03189
 16 Pd   -0.03909    0.01814    0.02849
 17 Pd   -0.00408   -0.00350   -0.00954
 18 Au   -0.00852    0.01016   -0.03704
 19 Pd   -0.01072    0.02716   -0.01561
 20 Pd   -0.00842   -0.01697   -0.04621
 21 Pd   -0.00515    0.00813   -0.02094
 22 Pd   -0.00427    0.00739    0.00644
 23 Pd    0.01956   -0.00459    0.03507
 24 Pd   -0.01331    0.01621    0.00587
 25 Pd   -0.03243    0.00273   -0.00300
 26 Pd   -0.00529   -0.01799    0.00176
 27 Pd    0.01208   -0.00638    0.03066
 28 Pd    0.00546   -0.00336   -0.00660
 29 Pd    0.01405   -0.00959    0.04100
 30 Pd    0.04533   -0.00165   -0.02650
 31 Au   -0.01387   -0.01631   -0.00523
 32 Pd    0.00267    0.00619    0.01613
 33 Pd    0.01764    0.01331    0.00475
 34 Pd   -0.00274    0.01198   -0.00356
 35 Pd    0.00180   -0.00545    0.01331
 36 Au    0.00774    0.00285    0.00651
 37 Pd   -0.00315   -0.00717   -0.00656
 38 Pd    0.03800   -0.00682   -0.00182
 39 Pd   -0.00900   -0.00532   -0.01954
 40 Pd   -0.01992    0.02982   -0.01611
 41 Pd   -0.03310    0.03079    0.01794
 42 Au   -0.02150    0.02210   -0.00821
 43 Au    0.01023    0.00182   -0.00040
 44 Au    0.00160   -0.01036    0.00114
 45 Pd    0.00604    0.00622    0.01256
 46 Pd    0.00013   -0.00967    0.02386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314114   -0.022831   10.087913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058214    2.149150   10.078840    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600346    4.036897   10.800948    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827603    1.797844   10.678997    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246149    3.676213   11.528082    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502963    1.482116   11.514940    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.920088    3.307181   12.478720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146264    1.099407   12.487548    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698547    2.926726   13.234062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877958    0.713155   13.264012    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416156    2.579499   14.049681    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585163    0.382810   14.041406    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065994    2.189176   14.943723    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.317835    0.006622   14.926455    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777750    1.817331   15.698481    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609804    3.997350   15.730205    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521749    1.431690   16.509751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340390    3.669310   16.586540    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.204923    1.113329   17.537174    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989118    3.281225   17.400744    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901340    0.761154   18.138263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666402    2.914547   18.163389    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.502267    0.429001   18.920556    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.272993    2.536750   18.917683    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884147    4.388040   10.062439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728281    6.592918   10.069902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165063    8.422231   10.847024    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386615    6.233870   10.836744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857118    8.067748   11.521675    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027681    5.892503   11.531688    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572926    7.718911   12.459526    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746933    5.529350   12.463993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274561    7.321007   13.282352    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520140    5.120104   13.254131    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.921610    6.951146   14.077381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164311    4.774474   14.106695    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684126    6.598137   14.956656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846629    4.394440   14.959806    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.423782    6.234892   15.741370    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182363    8.421679   15.719096    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074753    5.820309   16.595712    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862506    8.042773   16.521195    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.729893    5.476839   17.605595    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578602    7.699423   17.587960    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.575644    5.125507   18.294767    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.338044    7.311824   18.156753    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.939116    7.095598   18.933539    ( 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 17:01:13  -134.339490  -3.51
iter:   2 17:02:16  -134.906048  -3.35  -2.85
iter:   3 17:03:19  -134.324169  -3.62  -2.33
iter:   4 17:04:23  -134.272748  -4.57  -2.90
iter:   5 17:05:25  -134.271770c -5.50  -3.50
iter:   6 17:06:28  -134.271532c -5.70  -3.72
iter:   7 17:07:30  -134.271546c -5.94  -3.87
iter:   8 17:08:32  -134.271732c -6.09  -4.00c
iter:   9 17:09:34  -134.271552c -6.57  -4.14c
iter:  10 17:10:36  -134.272023c -6.68  -4.15c
iter:  11 17:11:39  -134.271614c -6.79  -4.11c
iter:  12 17:12:42  -134.271614c -6.90  -4.37c
iter:  13 17:13:46  -134.271603c -7.34  -4.44c
iter:  14 17:14:49  -134.271616c -7.59c -4.58c

Converged after 14 iterations.

Dipole moment: (-162.830776, 0.735285, 0.043120) |e|*Ang

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

Kinetic:       -233.796655
Potential:      +35.712793
External:        +0.000000
XC:             +68.435788
Entropy (-ST):   -2.527849
Local:           -3.359618
--------------------------
Free energy:   -135.535541
Extrapolated:  -134.271616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44815    1.45925
  0   350     -0.43248    1.39526
  0   351     -0.39797    1.24064
  0   352     -0.38492    1.17830

  1   349     -0.39182    1.21148
  1   350     -0.37785    1.14384
  1   351     -0.36334    1.07221
  1   352     -0.35241    1.01767


Fermi level: -0.34888

No gap

Forces in eV/Ang:
  0 Pd    0.00227   -0.00181    0.01173
  1 Pd    0.00146    0.00226    0.01715
  2 Pd    0.00964   -0.00330    0.00364
  3 Au    0.00252    0.00009    0.00850
  4 Pd   -0.00505   -0.00413    0.01894
  5 Pd   -0.00011    0.00328   -0.01188
  6 Au   -0.00397   -0.00990   -0.00224
  7 Pd    0.00702   -0.00039   -0.00885
  8 Pd    0.00418   -0.00127   -0.00840
  9 Pd   -0.00657   -0.00354   -0.00907
 10 Pd    0.00828   -0.02209    0.00206
 11 Au    0.01428   -0.01396   -0.00225
 12 Pd   -0.00479   -0.00103   -0.00328
 13 Pd   -0.01202    0.00019    0.00083
 14 Pd   -0.00298    0.00618   -0.01466
 15 Au    0.00484    0.00872   -0.00963
 16 Pd   -0.01702    0.00226    0.00568
 17 Pd   -0.00179   -0.00183    0.00191
 18 Au    0.00230    0.00922   -0.01705
 19 Pd    0.00354    0.00818   -0.00566
 20 Pd   -0.00787    0.00300   -0.03388
 21 Pd   -0.00823    0.00976   -0.02599
 22 Pd   -0.01584    0.01467   -0.00845
 23 Pd    0.00078   -0.00718    0.00469
 24 Pd   -0.00335    0.00069    0.00577
 25 Pd   -0.00843   -0.00304    0.00741
 26 Pd   -0.00231   -0.01015   -0.00301
 27 Pd    0.00328   -0.00976    0.01070
 28 Pd    0.00352   -0.00156   -0.01491
 29 Pd   -0.00454    0.00130    0.01581
 30 Pd    0.00703   -0.01744   -0.00650
 31 Au    0.01113   -0.00072    0.00377
 32 Pd    0.00379   -0.00065    0.00220
 33 Pd    0.00096    0.00634   -0.00088
 34 Pd    0.01584    0.00171   -0.00027
 35 Pd    0.00325   -0.00944    0.01449
 36 Au   -0.00079    0.01200    0.00128
 37 Pd    0.00051    0.00486    0.00487
 38 Pd    0.00798   -0.00472    0.01241
 39 Pd   -0.00695    0.00029   -0.00340
 40 Pd   -0.00674    0.01083   -0.00194
 41 Pd   -0.00497    0.01384   -0.00029
 42 Au   -0.00587   -0.00015   -0.00485
 43 Au    0.00893   -0.00090    0.00329
 44 Au   -0.00316   -0.00760   -0.00552
 45 Pd    0.00381    0.00918    0.00506
 46 Pd   -0.00727    0.01400    0.00683

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.950    32.950   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.324   135.324   1.3% ||
Hamiltonian:                                21.013     0.138   0.0% |
 Atomic:                                     1.673     0.839   0.0% |
  XC Correction:                             0.834     0.834   0.0% |
 Calculate atomic Hamiltonians:             13.181    13.181   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.955     5.955   0.1% |
LCAO initialization:                       104.942     0.331   0.0% |
 LCAO eigensolver:                           6.077     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.354     0.354   0.0% |
  Potential matrix:                          5.603     5.603   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              97.341    97.341   0.9% |
 Set positions (LCAO WFS):                   1.192     0.256   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.645     0.645   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.524     0.524   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               10242.690   233.326   2.2% ||
 Davidson:                                8688.376  1523.331  14.4% |-----|
  Apply H:                                 886.404   868.785   8.2% |--|
   HMM T:                                   17.620    17.620   0.2% |
  Subspace diag:                          1486.123     0.045   0.0% |
   calc_h_matrix:                         1118.174   245.601   2.3% ||
    Apply H:                               872.573   853.476   8.1% |--|
     HMM T:                                 19.097    19.097   0.2% |
   diagonalize:                             28.624    28.624   0.3% |
   rotate_psi:                             339.281   339.281   3.2% ||
  calc. matrices:                         3236.262  1484.870  14.0% |-----|
   Apply H:                               1751.392  1716.652  16.2% |-----|
    HMM T:                                  34.741    34.741   0.3% |
  diagonalize:                             951.896   951.896   9.0% |---|
  rotate_psi:                              604.360   604.360   5.7% |-|
 Density:                                  836.937     0.009   0.0% |
  Atomic density matrices:                   1.744     1.744   0.0% |
  Mix:                                     343.698   343.698   3.2% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          491.332   491.324   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              455.097     2.621   0.0% |
  Atomic:                                   44.646    25.964   0.2% |
   XC Correction:                           18.681    18.681   0.2% |
  Calculate atomic Hamiltonians:           278.262   278.262   2.6% ||
  Communicate:                               0.086     0.086   0.0% |
  Poisson:                                   1.287     1.287   0.0% |
  XC 3D grid:                              128.196   128.196   1.2% |
 Orthonormalize:                            28.954     0.004   0.0% |
  calc_s_matrix:                             5.354     5.354   0.1% |
  inverse-cholesky:                          0.555     0.555   0.0% |
  projections:                              15.419    15.419   0.1% |
  rotate_psi_s:                              7.622     7.622   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.988    47.988   0.5% |
-------------------------------------------------------------------
Total:                                             10585.485 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 17:15:09 2023
