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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 13:08:10 2023
Arch:   x86_64
Pid:    62803
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.39 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Au                
          Pd                                      
                          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 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:11:38  -178.533142
iter:   2 13:12:42  -166.113911  -1.30  -1.20
iter:   3 13:13:48  -158.360256  -1.56  -1.27
iter:   4 13:14:53  -153.485511  -0.66  -1.32
iter:   5 13:15:58  -153.084053  -1.29  -1.58
iter:   6 13:17:02  -142.399172  -1.96  -1.66
iter:   7 13:18:07  -139.558750  -2.25  -1.83
iter:   8 13:19:12  -139.036130  -2.27  -1.90
iter:   9 13:20:17  -138.928603  -2.35  -1.97
iter:  10 13:21:22  -138.344848  -2.79  -2.06
iter:  11 13:22:28  -138.136748  -3.05  -2.16
iter:  12 13:23:41  -137.785141  -2.59  -2.20
iter:  13 13:25:01  -137.703477  -3.17  -2.37
iter:  14 13:26:27  -137.655737c -3.53  -2.42
iter:  15 13:27:50  -137.638378c -3.57  -2.52
iter:  16 13:28:56  -137.628078c -3.60  -2.59
iter:  17 13:30:03  -137.565208c -3.67  -2.67
iter:  18 13:31:10  -137.561894c -4.36  -2.98
iter:  19 13:32:32  -137.560617c -4.73  -3.02
iter:  20 13:33:50  -137.561145c -4.73  -3.07
iter:  21 13:35:07  -137.562960c -4.85  -3.13
iter:  22 13:36:14  -137.559475c -5.11  -3.17
iter:  23 13:37:21  -137.559353c -5.53  -3.32
iter:  24 13:38:38  -137.558584c -5.24  -3.41
iter:  25 13:39:51  -137.558392c -5.76  -3.60
iter:  26 13:41:02  -137.558316c -5.70  -3.71
iter:  27 13:42:10  -137.558817c -5.86  -3.84
iter:  28 13:43:18  -137.558436c -6.16  -3.70
iter:  29 13:44:25  -137.558445c -6.94  -4.01c
iter:  30 13:45:32  -137.558597c -6.31  -4.06c
iter:  31 13:47:18  -137.558597c -6.95  -4.14c
iter:  32 13:48:40  -137.558561c -7.11  -4.23c
iter:  33 13:49:40  -137.558606c -6.88  -4.33c
iter:  34 13:50:42  -137.558493c -7.35  -4.20c
iter:  35 13:51:43  -137.558492c -8.12c -4.60c

Converged after 35 iterations.

Dipole moment: (-155.820757, 2.047777, 0.091226) |e|*Ang

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

Kinetic:       -227.168415
Potential:      +24.841854
External:        +0.000000
XC:             +69.519991
Entropy (-ST):   -2.605158
Local:           -3.449344
--------------------------
Free energy:   -138.861071
Extrapolated:  -137.558492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39084    1.48110
  0   358     -0.37261    1.40806
  0   359     -0.35377    1.32666
  0   360     -0.32369    1.18646

  1   357     -0.32182    1.17744
  1   358     -0.31224    1.13065
  1   359     -0.30582    1.09897
  1   360     -0.28412    0.99082


Fermi level: -0.28596

No gap

Forces in eV/Ang:
  0 Pd    0.03817    0.03019    0.39211
  1 Pd   -0.03133    0.01296    0.39801
  2 Pd    0.22059   -0.17425    0.22156
  3 Pd    0.08166    0.10959    0.09473
  4 Pd   -0.07475    0.02494   -0.18535
  5 Pd    0.05669    0.20189   -0.21360
  6 Pd   -0.18895   -0.09319   -0.06583
  7 Pd   -0.14483    0.19599   -0.10126
  8 Pd    0.18616   -0.11652   -0.05405
  9 Pd   -0.03474    0.29269    0.21995
 10 Pd   -0.05044    0.15604    0.04073
 11 Pd    0.07372    0.32122    0.03980
 12 Pd   -0.02618   -0.00732   -0.09709
 13 Au    0.01475    0.01514   -0.04408
 14 Pd   -0.00128    0.14659   -0.18024
 15 Pd    0.13836    0.02201    0.00564
 16 Pd    0.08820    0.16715    0.17786
 17 Pd   -0.07018   -0.14927    0.09841
 18 Pd   -0.05957    0.07950    0.31557
 19 Pd   -0.02102   -0.11855    0.39799
 20 Au   -0.24261    0.22073    0.49906
 21 Pd    0.12271    0.09262   -0.11392
 22 Pd    0.12222    0.12652   -0.28824
 23 Pd   -0.07404    0.05246   -0.49663
 24 Au   -0.09491   -0.14792   -0.07596
 25 Au    0.19989    0.01698   -0.18007
 26 Au   -0.13342   -0.03754   -0.43648
 27 Pd    0.04433   -0.11533    0.16604
 28 Au    0.07438    0.25250   -0.63745
 29 Pd   -0.27576   -0.20759   -0.27683
 30 Pd    0.09842    0.06010   -0.03068
 31 Pd    0.14285   -0.11905    0.03033
 32 Pd   -0.12879   -0.19979    0.01972
 33 Pd    0.08077   -0.06569    0.04302
 34 Au   -0.15350    0.09745   -0.18979
 35 Pd   -0.34766   -0.18355   -0.12944
 36 Pd    0.33285   -0.12356   -0.09104
 37 Au    0.22818   -0.36923   -0.10803
 38 Pd   -0.16415   -0.10601    0.00048
 39 Pd   -0.28585    0.20981   -0.14761
 40 Au   -0.32537   -0.23353    0.46583
 41 Au    0.43064    0.10955    0.19683
 42 Pd    0.33009   -0.18210    0.52595
 43 Pd    0.16518   -0.10695    0.41934
 44 Pd   -0.00545   -0.02802   -0.18111
 45 Pd   -0.15704   -0.06427   -0.00501
 46 Pd   -0.13740   -0.01605   -0.34046
 47 Pd   -0.04076   -0.05039   -0.15258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284703    0.003019   10.039211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072939    2.199941   10.039801    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610166    4.013424   10.841543    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801086    1.843163   10.828860    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273411    3.666902   11.620238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491369    1.485952   11.617414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954770    3.288649   12.451577    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163996    1.118921   12.448034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709130    2.919874   13.272142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891854    0.762151   13.299541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378249    2.580690   14.101006    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595478    0.398563   14.100913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073454    2.197913   14.906611    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282361    0.001514   14.911911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792792    1.846863   15.717682    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601943    4.033050   15.736270    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494520    1.482478   16.572879    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273868    3.649482   16.564934    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172521    1.107272   17.406036    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971563    3.286112   17.414278    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871067    0.754954   18.243772    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702784    2.940789   18.182474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600328    0.379093   18.984429    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375888    2.570332   18.963590    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861768    4.382498    9.992404    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686433    6.597633    9.981993    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165137    8.424385   10.775739    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387726    6.217961   10.835990    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878696    8.086948   11.575029    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048496    5.842294   11.611090    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573879    7.701267   12.455092    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783136    5.484707   12.461193    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268007    7.308838   13.279519    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493777    5.123603   13.281849    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958315    6.972121   14.077954    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143713    4.745376   14.083989    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699730    6.583579   14.907216    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894077    4.360367   14.905516    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366878    6.218893   15.735754    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149894    8.449120   15.720945    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.043535    5.839701   16.601676    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.914322    8.072654   16.574776    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801860    5.478402   17.427075    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580555    7.684563   17.416413    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485155    5.127370   18.175755    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265182    7.322390   18.193365    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164739    4.762126   18.979207    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969589    6.957337   18.997995    ( 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 13:53:34  -145.049577  -1.34
iter:   2 13:54:40  -149.964017  -1.57  -1.86
iter:   3 13:55:50  -144.565079  -1.79  -1.76
iter:   4 13:56:56  -138.922330  -2.56  -1.86
iter:   5 13:57:51  -138.140447  -2.87  -2.28
iter:   6 13:58:57  -138.041814  -3.16  -2.51
iter:   7 14:00:08  -137.979903c -3.48  -2.55
iter:   8 14:01:21  -137.927648c -3.43  -2.66
iter:   9 14:02:21  -137.898985c -4.00  -2.80
iter:  10 14:03:25  -137.893783c -4.53  -2.97
iter:  11 14:04:35  -137.891743c -4.68  -3.06
iter:  12 14:06:07  -137.893030c -4.60  -3.15
iter:  13 14:07:39  -137.891055c -4.84  -3.27
iter:  14 14:08:53  -137.890364c -5.32  -3.40
iter:  15 14:10:08  -137.890299c -5.14  -3.52
iter:  16 14:11:35  -137.890002c -5.36  -3.65
iter:  17 14:13:02  -137.889272c -5.68  -3.64
iter:  18 14:14:25  -137.889051c -6.09  -3.83
iter:  19 14:15:52  -137.888912c -6.22  -3.89
iter:  20 14:17:32  -137.888858c -6.21  -3.97
iter:  21 14:19:08  -137.888839c -6.43  -4.08c
iter:  22 14:20:23  -137.888859c -6.92  -4.11c
iter:  23 14:21:47  -137.888892c -6.92  -4.22c
iter:  24 14:23:14  -137.888944c -6.60  -4.26c
iter:  25 14:24:40  -137.888960c -7.18  -4.53c
iter:  26 14:25:59  -137.888931c -7.42c -4.57c

Converged after 26 iterations.

Dipole moment: (-153.264893, 3.410398, 0.087561) |e|*Ang

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

Kinetic:       -235.292216
Potential:      +31.830724
External:        +0.000000
XC:             +70.345570
Entropy (-ST):   -2.596881
Local:           -3.474569
--------------------------
Free energy:   -139.187372
Extrapolated:  -137.888931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39644    1.46969
  0   358     -0.37730    1.39183
  0   359     -0.35976    1.31517
  0   360     -0.32172    1.13524

  1   357     -0.32936    1.17251
  1   358     -0.32003    1.12692
  1   359     -0.31153    1.08490
  1   360     -0.29496    1.00228


Fermi level: -0.29451

No gap

Forces in eV/Ang:
  0 Pd   -0.01491    0.01497    0.18538
  1 Pd   -0.02869    0.01470    0.16787
  2 Pd    0.04836   -0.01455    0.04003
  3 Pd    0.00632    0.05680    0.04197
  4 Pd   -0.06380    0.00990   -0.16999
  5 Pd    0.04622    0.07122   -0.13831
  6 Pd   -0.06288    0.05879    0.01059
  7 Pd   -0.05250    0.02879    0.06612
  8 Pd    0.10859   -0.01612   -0.06789
  9 Pd   -0.03137   -0.00361   -0.09171
 10 Pd    0.00387    0.00323    0.02060
 11 Pd    0.03082    0.01398   -0.04514
 12 Pd   -0.10159    0.06407    0.05728
 13 Au   -0.08266    0.06781    0.07891
 14 Pd    0.00122   -0.09164    0.13458
 15 Pd    0.04447   -0.01046   -0.03305
 16 Pd    0.08575    0.00805   -0.06999
 17 Pd    0.04768   -0.11449   -0.10980
 18 Pd   -0.00261   -0.02886    0.18466
 19 Pd    0.04261   -0.04317    0.19282
 20 Au   -0.06859    0.02000    0.20964
 21 Pd   -0.01923    0.00251   -0.04824
 22 Pd    0.04719    0.10627   -0.06460
 23 Pd   -0.03641    0.05010   -0.15595
 24 Au    0.04854   -0.02086   -0.01545
 25 Au    0.13160   -0.12411   -0.07885
 26 Au    0.04105   -0.04162   -0.11839
 27 Pd   -0.01363   -0.07917    0.04504
 28 Au   -0.02448    0.04608   -0.27515
 29 Pd   -0.03133   -0.03312   -0.15665
 30 Pd   -0.08660    0.04186    0.00123
 31 Pd   -0.02275    0.04464   -0.08702
 32 Pd   -0.00075    0.00244   -0.06330
 33 Pd   -0.02288   -0.04074   -0.00286
 34 Au    0.03489   -0.04890    0.04217
 35 Pd    0.02514   -0.03694    0.06296
 36 Pd   -0.04789   -0.02447    0.00878
 37 Au   -0.10408    0.16088    0.10287
 38 Pd   -0.00670   -0.00933    0.00108
 39 Pd    0.05682    0.02205    0.11410
 40 Au    0.18611    0.01849   -0.25695
 41 Au   -0.04020   -0.11082   -0.10422
 42 Pd    0.03097   -0.06641    0.20420
 43 Pd    0.14545   -0.02725    0.24324
 44 Pd    0.01155    0.01109   -0.02690
 45 Pd   -0.08472    0.08276    0.03180
 46 Pd   -0.15442   -0.07594    0.01941
 47 Pd   -0.01797    0.04002   -0.07603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283799    0.005456   10.069796    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068861    2.201962   10.068456    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620786    4.007821   10.851202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803654    1.852299   10.835917    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264228    3.668624   11.596080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498078    1.498847   11.596356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943146    3.293493   12.451354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154580    1.126686   12.453562    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726074    2.915376   13.262939    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887384    0.768258   13.293649    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377579    2.584553   14.104341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600753    0.407379   14.096485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060904    2.205296   14.911191    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272955    0.009839   14.920221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792908    1.839342   15.729511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610269    4.032310   15.732504    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506589    1.487157   16.568606    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277917    3.632665   16.554199    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170885    1.105647   17.434829    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976113    3.278382   17.445871    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857573    0.762236   18.279601    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703258    2.943152   18.174250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608614    0.394433   18.970387    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369948    2.577403   18.934137    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865367    4.376739    9.988890    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.706394    6.583394    9.968687    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166994    8.418646   10.752054    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387110    6.206063   10.845001    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877473    8.098011   11.528395    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038651    5.833760   11.586461    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565877    7.707539   12.454552    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783645    5.487308   12.451621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265044    7.304666   13.272503    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492885    5.117339   13.282472    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958998    6.968536   14.078685    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138915    4.736928   14.088516    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.701519    6.577939   14.906218    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886911    4.371075   14.915221    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362425    6.215428   15.735892    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150206    8.456399   15.731089    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.058194    5.836666   16.581810    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.919199    8.062046   16.566894    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.812874    5.466516   17.462864    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601374    7.678966   17.454422    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486394    5.128050   18.168545    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251699    7.330703   18.196998    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143485    4.752824   18.973895    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966562    6.960926   18.985635    ( 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 14:27:44  -139.609503  -1.92
iter:   2 14:28:58  -138.509547  -2.26  -2.16
iter:   3 14:30:32  -139.043005  -2.89  -2.44
iter:   4 14:31:57  -138.131819  -3.25  -2.22
iter:   5 14:33:10  -138.008995  -3.92  -2.60
iter:   6 14:34:35  -137.994974c -3.98  -2.92
iter:   7 14:35:49  -137.988844c -4.44  -3.02
iter:   8 14:37:03  -137.985439c -4.33  -3.12
iter:   9 14:38:33  -137.984762c -4.83  -3.27
iter:  10 14:40:07  -137.991683c -5.06  -3.38
iter:  11 14:41:57  -137.984364c -5.05  -3.20
iter:  12 14:43:30  -137.984102c -5.39  -3.51
iter:  13 14:44:45  -137.984167c -5.54  -3.62
iter:  14 14:45:57  -137.983887c -6.02  -3.72
iter:  15 14:47:07  -137.983820c -5.99  -3.83
iter:  16 14:48:20  -137.984279c -5.93  -3.92
iter:  17 14:49:39  -137.983427c -6.15  -3.69
iter:  18 14:50:49  -137.983346c -6.63  -4.10c
iter:  19 14:51:56  -137.983288c -6.87  -4.20c
iter:  20 14:53:17  -137.983237c -6.74  -4.26c
iter:  21 14:54:31  -137.983253c -7.06  -4.41c
iter:  22 14:55:39  -137.983243c -7.28  -4.48c
iter:  23 14:56:53  -137.983262c -7.56c -4.39c

Converged after 23 iterations.

Dipole moment: (-153.231481, 3.192027, 0.085170) |e|*Ang

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

Kinetic:       -238.768278
Potential:      +34.681218
External:        +0.000000
XC:             +70.840382
Entropy (-ST):   -2.584406
Local:           -3.444381
--------------------------
Free energy:   -139.275465
Extrapolated:  -137.983262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40048    1.46090
  0   358     -0.38234    1.38656
  0   359     -0.36100    1.29229
  0   360     -0.32380    1.11454

  1   357     -0.33544    1.17153
  1   358     -0.32494    1.12021
  1   359     -0.31621    1.07694
  1   360     -0.30080    1.00008


Fermi level: -0.30079

No gap

Forces in eV/Ang:
  0 Pd   -0.01023   -0.01527    0.07199
  1 Pd   -0.00971   -0.00045    0.05749
  2 Pd   -0.02515    0.03186   -0.04973
  3 Pd   -0.02198    0.03923    0.00766
  4 Pd   -0.01625    0.01080   -0.06239
  5 Pd    0.01241   -0.00386   -0.06896
  6 Pd    0.01035    0.09455    0.09463
  7 Pd   -0.00614   -0.01846    0.13576
  8 Pd   -0.05582    0.04012    0.05764
  9 Pd   -0.01283   -0.05307   -0.05329
 10 Pd    0.00716   -0.01667   -0.06897
 11 Pd   -0.04393   -0.05264   -0.08826
 12 Pd    0.02423    0.00148    0.08632
 13 Au    0.01531   -0.04303    0.09627
 14 Pd   -0.03088   -0.02198    0.06490
 15 Pd   -0.05101   -0.02154   -0.03133
 16 Pd   -0.02231   -0.09471   -0.09631
 17 Pd    0.09979    0.03433   -0.06549
 18 Pd    0.02148   -0.03322    0.10601
 19 Pd   -0.00338    0.02086    0.09930
 20 Au    0.03388   -0.05253    0.12402
 21 Pd   -0.01808   -0.03779   -0.02480
 22 Pd   -0.00302    0.06564   -0.07266
 23 Pd   -0.03283    0.05169   -0.01962
 24 Au    0.06615    0.00192   -0.00884
 25 Au    0.08758   -0.10506   -0.03571
 26 Au    0.02807   -0.02619   -0.02723
 27 Pd   -0.02095   -0.01147    0.00741
 28 Au    0.00365   -0.04326   -0.10490
 29 Pd    0.03184    0.01639   -0.04937
 30 Pd   -0.10649    0.00508    0.03598
 31 Pd   -0.06612    0.05175   -0.05809
 32 Pd    0.01891    0.05020   -0.00684
 33 Pd   -0.01642    0.01204    0.00653
 34 Au    0.02325    0.05868   -0.16846
 35 Pd    0.01577    0.03017   -0.04351
 36 Pd   -0.03574    0.01054    0.06248
 37 Au    0.04614   -0.02947    0.05439
 38 Pd    0.05318    0.04281   -0.00293
 39 Pd    0.01783    0.01294    0.07435
 40 Au    0.01307   -0.01155   -0.01137
 41 Au    0.03600   -0.02472   -0.01308
 42 Pd   -0.00656    0.00622    0.09217
 43 Pd   -0.02108    0.01596    0.09931
 44 Pd    0.03544   -0.01127   -0.01249
 45 Pd    0.07288   -0.01246    0.00793
 46 Pd   -0.08759    0.00417   -0.07469
 47 Pd   -0.05349    0.03147   -0.08635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282261    0.004698   10.097199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065362    2.202940   10.092988    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.623987    4.008257   10.850535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802438    1.862898   10.841025    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257098    3.671132   11.574674    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503379    1.505922   11.575240    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937672    3.308178   12.463926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148185    1.129299   12.474251    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727644    2.917945   13.266283    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883240    0.766057   13.285267    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377858    2.585284   14.096589    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597663    0.406724   14.082437    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058260    2.208863   14.924573    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270854    0.007811   14.937150    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788641    1.833981   15.742585    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608129    4.029139   15.726432    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509782    1.477462   16.554628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293152    3.628455   16.540884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172640    1.100902   17.465528    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977578    3.276751   17.477600    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.854080    0.760069   18.317565    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701952    2.939724   18.166053    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613024    0.411731   18.951398    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362011    2.588320   18.913719    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875498    4.373138    9.985411    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.729490    6.562271    9.956076    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.170689    8.412026   10.733734    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384261    6.198013   10.851558    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878020    8.099148   11.486970    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036295    5.830408   11.565911    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548104    7.711641   12.459075    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775812    5.494769   12.439324    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265265    7.308118   13.268458    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490836    5.115584   13.284022    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961313    6.975858   14.053966    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136068    4.735735   14.083488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.700064    6.575794   14.913738    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891885    4.368922   14.926431    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366453    6.218937   15.735551    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150517    8.463283   15.744967    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.064166    5.831750   16.574804    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929981    8.054571   16.563016    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819743    5.460399   17.496581    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609416    7.677733   17.489298    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491870    5.126565   18.161990    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254351    7.332292   18.199747    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.120296    4.748966   18.958242    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957362    6.966573   18.966616    ( 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 14:58:33  -138.923338  -2.07
iter:   2 14:59:43  -139.803608  -2.36  -2.26
iter:   3 15:01:04  -139.507339  -2.65  -2.19
iter:   4 15:02:15  -138.065587  -3.31  -2.17
iter:   5 15:03:29  -138.048554  -3.93  -2.95
iter:   6 15:04:40  -138.037426c -4.23  -2.99
iter:   7 15:05:53  -138.034266c -4.38  -3.15
iter:   8 15:07:05  -138.033403c -4.75  -3.28
iter:   9 15:08:28  -138.032634c -5.09  -3.40
iter:  10 15:09:35  -138.032521c -5.06  -3.50
iter:  11 15:10:33  -138.032535c -5.41  -3.71
iter:  12 15:11:32  -138.032368c -5.79  -3.64
iter:  13 15:12:34  -138.032070c -5.98  -3.81
iter:  14 15:13:39  -138.031853c -5.91  -3.91
iter:  15 15:14:49  -138.031801c -6.22  -4.10c
iter:  16 15:16:00  -138.031718c -6.49  -4.18c
iter:  17 15:17:03  -138.031677c -6.64  -4.28c
iter:  18 15:18:08  -138.031716c -7.03  -4.38c
iter:  19 15:19:11  -138.031684c -7.09  -4.42c
iter:  20 15:20:22  -138.031691c -7.33  -4.36c
iter:  21 15:21:30  -138.031717c -7.43c -4.62c

Converged after 21 iterations.

Dipole moment: (-153.273739, 3.148251, 0.082584) |e|*Ang

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

Kinetic:       -240.147027
Potential:      +35.730447
External:        +0.000000
XC:             +71.113661
Entropy (-ST):   -2.572996
Local:           -3.442300
--------------------------
Free energy:   -139.318215
Extrapolated:  -138.031717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40901    1.45798
  0   358     -0.39163    1.38666
  0   359     -0.36608    1.27302
  0   360     -0.33043    1.10151

  1   357     -0.34427    1.16940
  1   358     -0.33469    1.12254
  1   359     -0.32296    1.06441
  1   360     -0.30787    0.98905


Fermi level: -0.31006

No gap

Forces in eV/Ang:
  0 Pd    0.02071   -0.03969   -0.01755
  1 Pd    0.01897   -0.01497    0.00933
  2 Pd   -0.05763    0.01271   -0.05947
  3 Pd   -0.03041   -0.00717    0.00910
  4 Pd    0.03098   -0.00085    0.02341
  5 Pd   -0.05335   -0.02566    0.01213
  6 Pd    0.04108    0.03419    0.06862
  7 Pd    0.04662   -0.03572    0.09307
  8 Pd   -0.10513    0.02512    0.04183
  9 Pd   -0.01282   -0.00758   -0.00566
 10 Pd   -0.00472   -0.03675   -0.05890
 11 Pd   -0.05729   -0.03993   -0.06866
 12 Pd    0.08692   -0.04685    0.06383
 13 Au    0.03520   -0.06915    0.05276
 14 Pd   -0.03660   -0.04920    0.00801
 15 Pd    0.00152   -0.01942    0.01349
 16 Pd   -0.02644   -0.02194   -0.09346
 17 Pd   -0.00521    0.03377   -0.04946
 18 Pd    0.02187   -0.00840    0.03057
 19 Pd   -0.00115    0.01617    0.02416
 20 Au    0.05332   -0.02170    0.02525
 21 Pd   -0.01720   -0.03176   -0.00147
 22 Pd   -0.03201    0.01225    0.00492
 23 Pd   -0.02311    0.01792    0.03677
 24 Au    0.02126    0.00087   -0.01956
 25 Au    0.02689   -0.02954   -0.03037
 26 Au   -0.00781    0.00647    0.02824
 27 Pd    0.00935    0.05899   -0.00711
 28 Au    0.03199   -0.04058   -0.05705
 29 Pd    0.03410    0.03125   -0.01037
 30 Pd   -0.04453   -0.03605    0.06265
 31 Pd   -0.03006    0.02193    0.01436
 32 Pd   -0.00808    0.06405    0.01068
 33 Pd   -0.03443    0.06039    0.00828
 34 Au    0.00315    0.01876   -0.06577
 35 Pd    0.04536    0.08103   -0.06845
 36 Pd   -0.02469    0.00219    0.04496
 37 Au    0.02137    0.00862    0.03617
 38 Pd    0.04051    0.02912   -0.00414
 39 Pd    0.06641   -0.02019    0.02076
 40 Au    0.02459    0.02701   -0.04955
 41 Au   -0.02335   -0.01474   -0.04905
 42 Pd   -0.03777    0.04272   -0.01140
 43 Pd   -0.06209    0.00671   -0.00437
 44 Pd   -0.00432   -0.00299   -0.02942
 45 Pd    0.08659   -0.03903    0.01012
 46 Pd    0.00154    0.04331   -0.01686
 47 Pd   -0.02775    0.00081   -0.00398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284475   -0.000143   10.105439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066429    2.201538   10.103760    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.619034    4.009026   10.844378    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798750    1.865635   10.844332    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258173    3.671829   11.569572    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498724    1.506144   11.569145    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939936    3.316251   12.475268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151290    1.126590   12.491180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717102    2.920966   13.271048    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880082    0.765755   13.282200    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377174    2.581476   14.087912    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590504    0.403051   14.070127    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067022    2.204666   14.936077    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273640   -0.000288   14.948580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783082    1.825759   15.747801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609105    4.025912   15.726325    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508814    1.473366   16.539373    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296277    3.629436   16.530410    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175511    1.098679   17.480263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978325    3.277292   17.492212    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858021    0.758056   18.334354    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699691    2.935366   18.162861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.611161    0.419228   18.945687    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356480    2.593970   18.909471    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880770    4.371533    9.981623    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740802    6.552057    9.947513    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.170596    8.410602   10.729690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384794    6.202032   10.853466    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.882121    8.095998   11.463819    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038488    5.832274   11.556548    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537636    7.708863   12.467897    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770521    5.499383   12.437233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263750    7.316211   13.268030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486003    5.121954   13.285542    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962129    6.979484   14.040092    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140158    4.744420   14.074154    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.697240    6.574720   14.920844    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.895011    4.370513   14.934613    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371693    6.222818   15.734970    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158706    8.463431   15.751792    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.070127    5.833426   16.564935    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.930526    8.049806   16.555149    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818289    5.462704   17.507822    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606228    7.677456   17.501849    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492679    5.125918   18.155670    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263955    7.328707   18.202102    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.112469    4.752373   18.951583    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951388    6.968323   18.960150    ( 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 15:23:25  -138.236598  -2.57
iter:   2 15:24:35  -139.212089  -2.93  -2.62
iter:   3 15:25:53  -138.206779  -3.20  -2.23
iter:   4 15:27:17  -138.056921  -4.13  -2.65
iter:   5 15:28:52  -138.055377c -4.61  -3.23
iter:   6 15:30:27  -138.053041c -4.73  -3.29
iter:   7 15:31:58  -138.052249c -4.96  -3.40
iter:   8 15:33:33  -138.051944c -5.38  -3.55
iter:   9 15:34:50  -138.053241c -5.36  -3.65
iter:  10 15:36:10  -138.051485c -5.61  -3.52
iter:  11 15:37:38  -138.051302c -6.09  -3.90
iter:  12 15:39:26  -138.051196c -6.17  -3.99
iter:  13 15:40:46  -138.051204c -6.28  -4.10c
iter:  14 15:42:04  -138.051110c -6.49  -4.30c
iter:  15 15:43:24  -138.051139c -6.91  -4.43c
iter:  16 15:44:49  -138.051196c -7.06  -4.48c
iter:  17 15:46:23  -138.051134c -7.29  -4.34c
iter:  18 15:47:44  -138.051155c -7.43c -4.57c

Converged after 18 iterations.

Dipole moment: (-152.870732, 3.561569, 0.080659) |e|*Ang

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

Kinetic:       -241.067223
Potential:      +36.455857
External:        +0.000000
XC:             +71.263330
Entropy (-ST):   -2.569885
Local:           -3.418176
--------------------------
Free energy:   -139.336098
Extrapolated:  -138.051155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41397    1.45740
  0   358     -0.39648    1.38557
  0   359     -0.36975    1.26634
  0   360     -0.33581    1.10284

  1   357     -0.34973    1.17113
  1   358     -0.33954    1.12128
  1   359     -0.32712    1.05972
  1   360     -0.31134    0.98087


Fermi level: -0.31516

No gap

Forces in eV/Ang:
  0 Pd    0.00737   -0.01691   -0.00109
  1 Pd    0.01609   -0.01098    0.01253
  2 Pd   -0.01178   -0.00680    0.00123
  3 Pd   -0.02296   -0.02587    0.00987
  4 Pd    0.00596   -0.00234    0.04498
  5 Pd   -0.02261   -0.01217    0.03174
  6 Pd    0.01740   -0.00115    0.00988
  7 Pd    0.01272   -0.01581    0.00912
  8 Pd   -0.04064    0.02012    0.01786
  9 Pd    0.00636   -0.00451   -0.00420
 10 Pd    0.00749   -0.00457   -0.03443
 11 Pd   -0.02171   -0.00704   -0.03337
 12 Pd    0.02253   -0.01115    0.03518
 13 Au    0.01606   -0.01910    0.03034
 14 Pd   -0.00270   -0.00940   -0.00317
 15 Pd    0.00666   -0.00859    0.00695
 16 Pd   -0.01195    0.00441   -0.02157
 17 Pd   -0.00927    0.01296   -0.02374
 18 Pd    0.00224    0.00253   -0.00070
 19 Pd   -0.01350    0.01572   -0.00120
 20 Au    0.02021    0.00485   -0.00997
 21 Pd   -0.00614    0.00644   -0.00111
 22 Pd   -0.01732   -0.01514    0.00644
 23 Pd   -0.01003   -0.00356    0.01057
 24 Au   -0.01447   -0.00256   -0.00505
 25 Au    0.00388    0.00894   -0.01700
 26 Au    0.00603    0.01854    0.03767
 27 Pd    0.01428    0.02806    0.01030
 28 Au    0.01624   -0.02452   -0.03865
 29 Pd    0.01877    0.01803   -0.00928
 30 Pd    0.00289   -0.01407    0.01374
 31 Pd    0.00195   -0.00312    0.00974
 32 Pd   -0.00599    0.03006    0.00785
 33 Pd   -0.01121    0.01032   -0.00356
 34 Au   -0.00429    0.00999   -0.03843
 35 Pd    0.00473    0.02548   -0.03814
 36 Pd   -0.00139   -0.01275    0.03348
 37 Au    0.01385    0.00068    0.03785
 38 Pd    0.02112   -0.00195    0.00487
 39 Pd    0.03133   -0.02896    0.00759
 40 Au   -0.00389   -0.00595   -0.01626
 41 Au   -0.01317    0.01764   -0.00578
 42 Pd   -0.02407    0.01830   -0.02333
 43 Pd   -0.02532    0.00778   -0.02044
 44 Pd   -0.02365    0.00578   -0.01978
 45 Pd    0.01674   -0.01833   -0.00676
 46 Pd    0.03212    0.03110   -0.01392
 47 Pd    0.00616   -0.01799    0.02516

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.640    26.640   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.348   103.348   1.1% |
Hamiltonian:                                22.840     0.080   0.0% |
 Atomic:                                     9.577     8.535   0.1% |
  XC Correction:                             1.042     1.042   0.0% |
 Calculate atomic Hamiltonians:              8.485     8.485   0.1% |
 Communicate:                                0.052     0.052   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.596     4.596   0.0% |
LCAO initialization:                       114.052     0.373   0.0% |
 LCAO eigensolver:                           7.057     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.252     0.252   0.0% |
  Orbital Layouts:                           0.450     0.450   0.0% |
  Potential matrix:                          6.228     6.228   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                             105.156   105.156   1.1% |
 Set positions (LCAO WFS):                   1.466     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.803     0.803   0.0% |
  ST tci:                                    0.271     0.271   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.720     0.720   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                9293.388   584.950   6.1% |-|
 Davidson:                                7568.457  1396.142  14.5% |-----|
  Apply H:                                 747.517   733.831   7.6% |--|
   HMM T:                                   13.686    13.686   0.1% |
  Subspace diag:                          1297.066     0.036   0.0% |
   calc_h_matrix:                          966.621   218.667   2.3% ||
    Apply H:                               747.954   733.997   7.6% |--|
     HMM T:                                 13.957    13.957   0.1% |
   diagonalize:                             22.405    22.405   0.2% |
   rotate_psi:                             308.004   308.004   3.2% ||
  calc. matrices:                         2861.996  1354.327  14.1% |-----|
   Apply H:                               1507.669  1480.528  15.4% |-----|
    HMM T:                                  27.141    27.141   0.3% |
  diagonalize:                             717.145   717.145   7.5% |--|
  rotate_psi:                              548.592   548.592   5.7% |-|
 Density:                                  704.192     0.007   0.0% |
  Atomic density matrices:                   1.473     1.473   0.0% |
  Mix:                                     264.614   264.614   2.8% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          437.996   437.989   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              410.379     1.862   0.0% |
  Atomic:                                   82.415    58.629   0.6% |
   XC Correction:                           23.786    23.786   0.2% |
  Calculate atomic Hamiltonians:           218.548   218.548   2.3% ||
  Communicate:                               0.496     0.496   0.0% |
  Poisson:                                   0.985     0.985   0.0% |
  XC 3D grid:                              106.073   106.073   1.1% |
 Orthonormalize:                            25.411     0.002   0.0% |
  calc_s_matrix:                             4.563     4.563   0.0% |
  inverse-cholesky:                          0.518     0.518   0.0% |
  projections:                              13.832    13.832   0.1% |
  rotate_psi_s:                              6.495     6.495   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.967    38.967   0.4% |
-------------------------------------------------------------------
Total:                                              9599.981 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 15:48:10 2023
