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

User:   lacmarco@node061.cluster
Date:   Thu Mar 23 07:05:37 2023
Arch:   x86_64
Pid:    71323
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: 224.55 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                 
                         Au             Pd        
                   Au             Pd              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 Au     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 07:09:38  -178.207275
iter:   2 07:10:57  -166.659934  -1.30  -1.20
iter:   3 07:12:18  -173.122731  -1.47  -1.27
iter:   4 07:13:38  -170.397540  -1.19  -1.25
iter:   5 07:14:59  -154.753904  -0.68  -1.30
iter:   6 07:16:21  -145.349743  -1.62  -1.66
iter:   7 07:17:42  -140.177781  -1.86  -1.77
iter:   8 07:19:02  -138.933499  -2.29  -1.82
iter:   9 07:20:24  -139.352573  -2.21  -1.92
iter:  10 07:21:44  -138.210527  -2.46  -1.98
iter:  11 07:23:04  -137.786783  -3.10  -2.09
iter:  12 07:24:26  -137.619699  -3.19  -2.15
iter:  13 07:25:46  -137.553637c -3.06  -2.21
iter:  14 07:27:07  -137.476529c -2.98  -2.28
iter:  15 07:28:28  -137.590053c -3.41  -2.36
iter:  16 07:29:47  -137.301945c -3.14  -2.38
iter:  17 07:31:08  -137.276698c -3.59  -2.61
iter:  18 07:32:29  -137.271297c -3.87  -2.73
iter:  19 07:33:49  -137.261100c -4.40  -2.84
iter:  20 07:35:09  -137.258977c -4.36  -2.89
iter:  21 07:36:30  -137.263562c -4.27  -2.96
iter:  22 07:37:51  -137.249169c -4.77  -3.02
iter:  23 07:39:11  -137.248329c -5.25  -3.26
iter:  24 07:40:30  -137.247166c -5.14  -3.38
iter:  25 07:41:51  -137.247613c -5.13  -3.52
iter:  26 07:43:16  -137.246669c -6.12  -3.63
iter:  27 07:45:06  -137.247221c -6.37  -3.72
iter:  28 07:46:29  -137.246625c -6.06  -3.72
iter:  29 07:47:53  -137.247159c -6.03  -3.79
iter:  30 07:49:17  -137.246947c -6.50  -3.93
iter:  31 07:50:41  -137.246993c -6.78  -4.08c
iter:  32 07:52:04  -137.246654c -6.25  -4.18c
iter:  33 07:53:27  -137.246951c -7.06  -4.25c
iter:  34 07:54:52  -137.246726c -7.47c -4.39c

Converged after 34 iterations.

Dipole moment: (-158.064004, -1.129143, 0.001613) |e|*Ang

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

Kinetic:       -222.127075
Potential:      +19.961376
External:        +0.000000
XC:             +69.687898
Entropy (-ST):   -2.631698
Local:           -3.453076
--------------------------
Free energy:   -138.562575
Extrapolated:  -137.246726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41380    1.54632
  0   358     -0.37445    1.39386
  0   359     -0.36271    1.34318
  0   360     -0.31546    1.12087

  1   357     -0.33117    1.19739
  1   358     -0.32399    1.16262
  1   359     -0.31306    1.10900
  1   360     -0.27596    0.92410


Fermi level: -0.29117

No gap

Forces in eV/Ang:
  0 Pd    0.00723   -0.13287    0.44786
  1 Au    0.00938    0.00261   -0.04766
  2 Pd   -0.04998    0.03772   -0.13629
  3 Pd    0.12599   -0.00772   -0.11630
  4 Pd   -0.01775    0.03474   -0.28051
  5 Pd    0.06275   -0.09489   -0.31696
  6 Pd   -0.20757    0.31653   -0.04256
  7 Pd   -0.30305   -0.04380    0.03973
  8 Au    0.03503   -0.04175   -0.43855
  9 Au   -0.16833   -0.32802   -0.20257
 10 Pd    0.35051   -0.26022    0.07650
 11 Pd    0.34949   -0.29965    0.05003
 12 Pd   -0.28314    0.10958   -0.01754
 13 Pd   -0.01977    0.01051   -0.05630
 14 Au   -0.29388   -0.31078    0.18971
 15 Au    0.28474    0.09960   -0.21693
 16 Pd    0.41197   -0.37033    0.05621
 17 Pd    0.33099   -0.25570   -0.18194
 18 Pd    0.03347   -0.09331    0.18331
 19 Pd   -0.23363   -0.12251    0.26790
 20 Pd   -0.10603   -0.20328    0.00223
 21 Au   -0.12394   -0.27511    0.86823
 22 Pd   -0.02804   -0.00939   -0.41449
 23 Pd    0.04643   -0.14228   -0.29572
 24 Pd    0.10160    0.04251    0.42132
 25 Pd    0.06527   -0.05047    0.48735
 26 Pd   -0.01859   -0.20692    0.02623
 27 Pd    0.02471    0.11380    0.01755
 28 Pd    0.07541   -0.07783   -0.32378
 29 Pd   -0.02585    0.05220   -0.21993
 30 Pd   -0.08989    0.18815   -0.12464
 31 Pd   -0.27184    0.22573   -0.18912
 32 Pd    0.05391   -0.03942   -0.00308
 33 Au    0.27689    0.24544   -0.23345
 34 Pd    0.05894   -0.17221    0.10299
 35 Pd    0.18345   -0.01965    0.13625
 36 Pd   -0.13943    0.37499   -0.20163
 37 Pd   -0.43110    0.21767   -0.24965
 38 Pd    0.19504    0.35150   -0.07213
 39 Pd   -0.23350   -0.15259    0.11352
 40 Pd    0.01616    0.06523   -0.17482
 41 Pd    0.05797   -0.08728    0.06415
 42 Au   -0.34218    0.34854    0.64520
 43 Pd    0.08661    0.24285    0.17038
 44 Au    0.06455    0.32108    0.63411
 45 Pd    0.04448    0.22557   -0.13332
 46 Au    0.12372   -0.00930    0.07650
 47 Pd   -0.08482    0.17832   -0.33045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281608   -0.013287   10.044786    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077010    2.198906    9.995234    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583109    4.034621   10.805757    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805519    1.831433   10.807756    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279111    3.667883   11.610722    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491974    1.456274   11.607078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952908    3.329621   12.453903    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148174    1.094943   12.462133    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694017    2.927352   13.233692    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878494    0.700080   13.257290    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418343    2.539064   14.104583    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623056    0.336476   14.101936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047758    2.209603   14.914565    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278909    0.001051   14.910690    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763533    1.801126   15.754677    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616581    4.040810   15.714013    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526897    1.428730   16.560714    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313985    3.638838   16.536899    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181826    1.089992   17.392811    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.950302    3.285717   17.401270    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884724    0.712554   18.194089    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678120    2.904016   18.280689    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585303    0.365501   18.971803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387936    2.550858   18.983681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881418    4.401541   10.042132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672971    6.590888   10.048735    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176620    8.407447   10.822010    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385764    6.240874   10.821142    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878799    8.053915   11.606395    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073487    5.868273   11.616780    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555049    7.714073   12.445695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741668    5.519185   12.439248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286276    7.324875   13.277239    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513389    5.154716   13.254201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979559    6.945155   14.107232    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196824    4.761765   14.110558    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652502    6.633434   14.896157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.828148    4.419057   14.891354    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402797    6.264644   15.728493    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155129    8.412880   15.747059    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077688    5.869576   16.537611    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877055    8.052970   16.561508    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.734633    5.531467   17.438999    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572698    7.719543   17.391517    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492155    5.162279   18.257277    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285334    7.351374   18.180535    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.190851    4.762801   19.020903    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965183    6.980207   18.980208    ( 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 07:57:01  -149.869085  -1.21
iter:   2 07:58:29  -201.739777  -1.02  -1.72
iter:   3 07:59:58  -145.100655  -1.68  -1.36
iter:   4 08:01:25  -139.044541  -2.04  -1.88
iter:   5 08:02:51  -138.163044  -2.67  -2.21
iter:   6 08:04:18  -137.910373  -2.55  -2.37
iter:   7 08:05:44  -138.010282c -3.32  -2.47
iter:   8 08:07:10  -137.762574c -3.37  -2.39
iter:   9 08:08:35  -137.677773c -3.80  -2.61
iter:  10 08:10:01  -137.658330c -3.93  -2.76
iter:  11 08:11:24  -137.654792c -4.53  -2.90
iter:  12 08:12:48  -137.647353c -4.46  -2.96
iter:  13 08:14:13  -137.646987c -4.44  -3.10
iter:  14 08:15:37  -137.646091c -4.76  -3.25
iter:  15 08:17:02  -137.648372c -5.02  -3.35
iter:  16 08:18:28  -137.647838c -5.17  -3.39
iter:  17 08:19:53  -137.645063c -5.13  -3.31
iter:  18 08:21:19  -137.644925c -5.52  -3.69
iter:  19 08:22:44  -137.644640c -5.78  -3.74
iter:  20 08:24:09  -137.644331c -6.00  -3.82
iter:  21 08:25:33  -137.644521c -6.42  -3.90
iter:  22 08:27:07  -137.643984c -6.15  -3.92
iter:  23 08:28:35  -137.644360c -6.50  -3.81
iter:  24 08:29:48  -137.644188c -6.73  -3.99
iter:  25 08:30:52  -137.644133c -6.79  -4.12c
iter:  26 08:32:09  -137.644138c -6.78  -4.20c
iter:  27 08:33:34  -137.644297c -6.87  -4.34c
iter:  28 08:35:00  -137.644101c -7.13  -4.47c
iter:  29 08:36:24  -137.644319c -7.38  -4.39c
iter:  30 08:37:49  -137.644229c -7.43c -4.49c

Converged after 30 iterations.

Dipole moment: (-158.777219, -1.353183, -0.006405) |e|*Ang

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

Kinetic:       -236.170422
Potential:      +32.340223
External:        +0.000000
XC:             +70.926815
Entropy (-ST):   -2.633354
Local:           -3.424167
--------------------------
Free energy:   -138.960907
Extrapolated:  -137.644229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41875    1.52810
  0   358     -0.38188    1.38265
  0   359     -0.37301    1.34417
  0   360     -0.32459    1.11619

  1   357     -0.34509    1.21579
  1   358     -0.33326    1.15874
  1   359     -0.32063    1.09663
  1   360     -0.28435    0.91574


Fermi level: -0.30124

No gap

Forces in eV/Ang:
  0 Pd    0.03888   -0.07177    0.18688
  1 Au    0.04703   -0.05979    0.03398
  2 Pd    0.04418    0.02475   -0.11310
  3 Pd    0.00422   -0.07466   -0.10943
  4 Pd   -0.05528    0.02434   -0.19119
  5 Pd   -0.03468    0.02675   -0.21850
  6 Pd   -0.12366   -0.02145   -0.00208
  7 Pd   -0.03971    0.04136   -0.01260
  8 Au    0.01334   -0.07164    0.06373
  9 Au    0.02633    0.00172   -0.01306
 10 Pd   -0.03683   -0.00719   -0.09908
 11 Pd   -0.05407    0.08307   -0.05208
 12 Pd    0.07784   -0.08507   -0.06737
 13 Pd    0.10129   -0.06250   -0.02397
 14 Au    0.05912    0.13480   -0.04247
 15 Au   -0.12624    0.02986    0.17900
 16 Pd   -0.01776    0.04234   -0.06367
 17 Pd   -0.00627    0.05041    0.04699
 18 Pd    0.09875   -0.06656    0.15172
 19 Pd    0.05453   -0.06270    0.17358
 20 Pd   -0.09587   -0.06727    0.06944
 21 Au   -0.05863    0.13246    0.19844
 22 Pd   -0.01061   -0.07098   -0.18439
 23 Pd    0.05343   -0.02032   -0.22609
 24 Pd    0.05452    0.00050    0.18939
 25 Pd    0.06923   -0.03523    0.20862
 26 Pd    0.00369   -0.06898   -0.05696
 27 Pd    0.05266    0.03253   -0.06481
 28 Pd   -0.03843    0.05653   -0.19872
 29 Pd   -0.10084    0.07397   -0.14915
 30 Pd   -0.03040    0.04320    0.03104
 31 Pd   -0.01871    0.08650    0.07372
 32 Pd    0.03890   -0.01021   -0.01762
 33 Au    0.02435    0.00085   -0.05255
 34 Pd   -0.02752    0.06924   -0.03299
 35 Pd   -0.08509    0.03278   -0.04610
 36 Pd    0.02520   -0.09097    0.04248
 37 Pd    0.15305   -0.06437    0.08455
 38 Pd   -0.05757    0.00319    0.05984
 39 Pd   -0.07212    0.01070   -0.05330
 40 Pd   -0.03760   -0.03123   -0.00427
 41 Pd    0.01441    0.00617   -0.10121
 42 Au    0.19981   -0.22144    0.22436
 43 Pd    0.10714   -0.04549    0.11499
 44 Au   -0.08966    0.05785    0.15901
 45 Pd    0.00196    0.03816    0.01327
 46 Au    0.04348    0.03836   -0.01622
 47 Pd   -0.18673    0.16611   -0.06932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286046   -0.023671   10.073697    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082390    2.192334    9.998121    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587084    4.038054   10.790733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808299    1.823024   10.793506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272664    3.671215   11.584405    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489286    1.457494   11.577068    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935406    3.333056   12.452892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138215    1.098719   12.461467    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696137    2.918653   13.232699    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878319    0.694250   13.252126    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.420699    2.533492   14.095017    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623483    0.340174   14.097089    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051180    2.202195   14.906784    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289761   -0.005677   14.907002    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.764684    1.810347   15.753457    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607829    4.045944   15.729850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532491    1.426621   16.554696    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319365    3.639726   16.538763    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193374    1.080910   17.412974    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952051    3.276526   17.425405    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872164    0.701374   18.201819    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669354    2.913632   18.318596    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583614    0.357471   18.943780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394705    2.545997   18.953220    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889320    4.402376   10.070834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681834    6.586061   10.080779    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176687    8.396012   10.816184    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392048    6.246565   10.814288    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875928    8.058745   11.578450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061847    5.877421   11.596229    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550033    7.722309   12.446845    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734607    5.532906   12.443939    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291573    7.323021   13.275232    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.521167    5.159314   13.244099    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977594    6.949661   14.105470    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190770    4.765035   14.107955    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652733    6.630244   14.897159    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.837182    4.415925   14.896134    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400003    6.271448   15.733794    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142858    8.411264   15.743241    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073821    5.867315   16.533930    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879714    8.052052   16.551480    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.750476    5.513345   17.475683    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586150    7.718963   17.407376    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.483412    5.174577   18.286521    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286367    7.359739   18.179557    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.197936    4.766878   19.020511    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.942951    7.001872   18.966468    ( 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 08:39:58  -139.906106  -2.01
iter:   2 08:41:23  -154.094499  -1.71  -2.08
iter:   3 08:42:48  -138.961138  -2.21  -1.71
iter:   4 08:44:13  -137.862198  -2.83  -2.29
iter:   5 08:45:37  -137.785695  -3.56  -2.75
iter:   6 08:47:02  -137.779317c -3.71  -2.87
iter:   7 08:48:26  -137.767288c -4.33  -2.95
iter:   8 08:49:51  -137.753642c -4.62  -2.99
iter:   9 08:51:16  -137.750740c -4.50  -3.19
iter:  10 08:52:42  -137.751292c -5.12  -3.36
iter:  11 08:54:08  -137.750836c -5.25  -3.42
iter:  12 08:55:33  -137.749369c -5.01  -3.39
iter:  13 08:57:00  -137.749664c -5.72  -3.67
iter:  14 08:58:11  -137.749019c -5.96  -3.76
iter:  15 08:59:17  -137.749161c -5.98  -3.71
iter:  16 09:00:42  -137.748925c -5.99  -3.97
iter:  17 09:02:10  -137.748695c -6.40  -4.15c
iter:  18 09:03:38  -137.748808c -6.70  -4.00
iter:  19 09:05:07  -137.748861c -6.84  -4.27c
iter:  20 09:06:36  -137.748706c -7.14  -4.36c
iter:  21 09:08:06  -137.748886c -7.03  -4.33c
iter:  22 09:09:35  -137.748862c -7.39  -4.51c
iter:  23 09:11:02  -137.748794c -7.60c -4.61c

Converged after 23 iterations.

Dipole moment: (-157.182363, -0.673520, -0.008374) |e|*Ang

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

Kinetic:       -239.468970
Potential:      +35.031052
External:        +0.000000
XC:             +71.443432
Entropy (-ST):   -2.620953
Local:           -3.443831
--------------------------
Free energy:   -139.059270
Extrapolated:  -137.748794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42562    1.52211
  0   358     -0.38934    1.37812
  0   359     -0.37986    1.33677
  0   360     -0.33509    1.12590

  1   357     -0.35217    1.20885
  1   358     -0.34117    1.15572
  1   359     -0.32684    1.08515
  1   360     -0.29247    0.91369


Fermi level: -0.30977

No gap

Forces in eV/Ang:
  0 Pd    0.04388   -0.03841    0.03049
  1 Au    0.04451   -0.06387    0.02051
  2 Pd    0.02386   -0.01653   -0.01744
  3 Pd   -0.00842   -0.02987   -0.04429
  4 Pd   -0.04583    0.01941   -0.13927
  5 Pd   -0.06321    0.05628   -0.14301
  6 Pd   -0.03264   -0.02104    0.04342
  7 Pd    0.02909    0.03571   -0.00303
  8 Au    0.01292    0.03398   -0.02067
  9 Au    0.03283    0.05234   -0.04171
 10 Pd   -0.07665    0.06635   -0.05579
 11 Pd   -0.04013    0.04566   -0.06816
 12 Pd    0.04992   -0.02019    0.02284
 13 Pd    0.00485   -0.01944    0.01450
 14 Au    0.04041    0.05134    0.06869
 15 Au    0.00396    0.00067    0.09494
 16 Pd   -0.02756    0.05528   -0.10813
 17 Pd   -0.02351    0.03976   -0.01718
 18 Pd    0.03978   -0.00305    0.04848
 19 Pd    0.04641   -0.05390    0.08500
 20 Pd    0.00125    0.06030   -0.01062
 21 Au   -0.03014   -0.00174    0.11881
 22 Pd   -0.02064   -0.02559   -0.10772
 23 Pd    0.02459    0.00491   -0.12504
 24 Pd    0.03389   -0.01525    0.09898
 25 Pd    0.05669   -0.02202    0.05815
 26 Pd    0.01499    0.01045   -0.05277
 27 Pd    0.03194   -0.01390   -0.05663
 28 Pd   -0.05072    0.05663   -0.11796
 29 Pd   -0.03995    0.02068   -0.07251
 30 Pd   -0.02332    0.00992    0.13405
 31 Pd   -0.00617   -0.01286    0.15419
 32 Pd   -0.00116    0.00544   -0.03269
 33 Au   -0.07394   -0.07312    0.01697
 34 Pd   -0.01149    0.02382   -0.04857
 35 Pd   -0.02567    0.00124   -0.04343
 36 Pd    0.02703   -0.06357    0.07969
 37 Pd    0.05648   -0.02182    0.08337
 38 Pd   -0.08384   -0.09731    0.05281
 39 Pd    0.05435    0.05480   -0.03577
 40 Pd    0.06609   -0.04590    0.00475
 41 Pd    0.01030   -0.05871   -0.09441
 42 Au   -0.00401   -0.02334    0.13423
 43 Pd    0.03132   -0.03330    0.04014
 44 Au    0.03564    0.00522    0.12145
 45 Pd   -0.03227   -0.04979    0.04577
 46 Au   -0.01106    0.04845   -0.02055
 47 Pd   -0.08520    0.06639   -0.05378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295670   -0.036832   10.098458    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092605    2.178434   10.002383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592411    4.037418   10.778793    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809801    1.813814   10.777679    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261603    3.676530   11.544707    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478135    1.466367   11.534490    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918820    3.335117   12.459166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134494    1.106015   12.461127    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699774    2.919605   13.223309    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881663    0.696137   13.240091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413314    2.538698   14.081929    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621280    0.345934   14.083896    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057727    2.196550   14.906612    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295619   -0.012090   14.906943    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768393    1.819616   15.766752    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607756    4.049794   15.750830    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535691    1.430291   16.534295    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322139    3.643670   16.534530    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206100    1.074816   17.433216    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957805    3.261474   17.454767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864939    0.703537   18.203831    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658482    2.914618   18.367787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578976    0.349141   18.906890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402710    2.542689   18.913705    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900123    4.400749   10.106671    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696486    6.579384   10.112203    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179008    8.389630   10.804804    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400783    6.248413   10.801653    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866943    8.069648   11.541003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049142    5.886001   11.571307    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542558    7.730321   12.468379    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726761    5.540229   12.469785    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294628    7.322542   13.268723    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.515967    5.152313   13.239132    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975437    6.953725   14.097727    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185779    4.766593   14.101079    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655658    6.622656   14.908536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845731    4.413430   14.909376    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386973    6.262773   15.744356    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143116    8.417792   15.736778    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083239    5.859312   16.530769    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883459    8.040661   16.531528    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.753283    5.504912   17.524104    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599041    7.716095   17.423959    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485937    5.185426   18.329032    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282000    7.358247   18.185119    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201064    4.776889   19.017816    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.916752    7.025793   18.946643    ( 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 09:13:09  -139.746916  -1.89
iter:   2 09:14:36  -152.369178  -1.76  -2.10
iter:   3 09:16:03  -138.891911  -2.22  -1.74
iter:   4 09:17:29  -137.905172  -2.86  -2.30
iter:   5 09:18:55  -137.863110  -3.47  -2.76
iter:   6 09:20:23  -137.850545c -3.99  -2.82
iter:   7 09:21:50  -137.827385c -4.37  -2.91
iter:   8 09:23:18  -137.822952c -4.36  -3.06
iter:   9 09:24:45  -137.820778c -4.59  -3.21
iter:  10 09:26:13  -137.820036c -5.08  -3.34
iter:  11 09:27:41  -137.820587c -4.96  -3.44
iter:  12 09:29:08  -137.819620c -5.33  -3.53
iter:  13 09:30:34  -137.819485c -5.68  -3.66
iter:  14 09:32:02  -137.819824c -5.76  -3.77
iter:  15 09:33:29  -137.818886c -5.98  -3.86
iter:  16 09:34:55  -137.819137c -6.01  -3.76
iter:  17 09:36:22  -137.819095c -6.47  -4.03c
iter:  18 09:37:52  -137.818996c -6.51  -4.09c
iter:  19 09:39:25  -137.819000c -6.65  -4.18c
iter:  20 09:40:49  -137.818960c -7.01  -4.25c
iter:  21 09:42:13  -137.818848c -6.91  -4.37c
iter:  22 09:43:35  -137.819130c -7.33  -4.49c
iter:  23 09:44:59  -137.818931c -7.22  -4.41c
iter:  24 09:46:23  -137.818943c -7.57c -4.68c

Converged after 24 iterations.

Dipole moment: (-155.790298, 0.454074, -0.009695) |e|*Ang

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

Kinetic:       -242.421960
Potential:      +37.404861
External:        +0.000000
XC:             +71.933455
Entropy (-ST):   -2.599279
Local:           -3.435659
--------------------------
Free energy:   -139.118583
Extrapolated:  -137.818943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43254    1.50393
  0   358     -0.39902    1.36873
  0   359     -0.39122    1.33459
  0   360     -0.34798    1.13103

  1   357     -0.36145    1.19654
  1   358     -0.35356    1.15831
  1   359     -0.33802    1.08177
  1   360     -0.30334    0.90881


Fermi level: -0.32163

No gap

Forces in eV/Ang:
  0 Pd    0.01022   -0.00617   -0.06159
  1 Au    0.02725   -0.01906   -0.00327
  2 Pd   -0.00851   -0.01690    0.00645
  3 Pd   -0.02226    0.03569   -0.02276
  4 Pd    0.01589   -0.01142   -0.04222
  5 Pd    0.00259    0.00359   -0.03068
  6 Pd    0.01826   -0.00755    0.05774
  7 Pd    0.01017    0.03346    0.03342
  8 Au   -0.05920    0.03548    0.01323
  9 Au    0.02655    0.07877    0.00658
 10 Pd   -0.00639    0.04306   -0.04508
 11 Pd   -0.04345    0.01873   -0.04537
 12 Pd   -0.01199    0.03354    0.05425
 13 Pd   -0.02705    0.03331    0.03971
 14 Au    0.07077    0.00387    0.00668
 15 Au   -0.00405   -0.03524    0.08418
 16 Pd   -0.02193    0.00536   -0.08362
 17 Pd    0.02306    0.02235   -0.05640
 18 Pd   -0.03669    0.01888   -0.06746
 19 Pd   -0.01208    0.02955    0.01123
 20 Pd    0.04506    0.07255   -0.02412
 21 Au    0.04511    0.00249    0.03046
 22 Pd   -0.01166    0.01558   -0.03331
 23 Pd   -0.02922    0.02570   -0.00478
 24 Pd    0.01039   -0.02119    0.01049
 25 Pd    0.02085   -0.01200   -0.00529
 26 Pd    0.01816    0.05222   -0.05111
 27 Pd   -0.02039   -0.04858    0.00649
 28 Pd    0.01038   -0.02317   -0.01356
 29 Pd    0.04795   -0.04066    0.01544
 30 Pd   -0.00403   -0.01350    0.07621
 31 Pd   -0.01499   -0.02071    0.08939
 32 Pd   -0.05633   -0.00522    0.00635
 33 Au   -0.03331   -0.00536    0.01823
 34 Pd   -0.01359   -0.00507   -0.04555
 35 Pd    0.00148   -0.00314   -0.02615
 36 Pd   -0.00263   -0.02062    0.09953
 37 Pd   -0.00761   -0.01003    0.08052
 38 Pd    0.03212   -0.06078    0.00799
 39 Pd    0.06559   -0.03249   -0.01163
 40 Pd    0.02632   -0.03010   -0.02748
 41 Pd    0.01271   -0.02648   -0.06985
 42 Au   -0.01895    0.03218    0.04126
 43 Pd   -0.04505   -0.00927   -0.03362
 44 Au   -0.00842   -0.06984    0.05299
 45 Pd   -0.02248   -0.03937    0.00342
 46 Au   -0.01205    0.00792   -0.01528
 47 Pd    0.01072   -0.00858    0.01176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299001   -0.041132   10.099264    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098191    2.173093   10.003037    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592758    4.035817   10.775518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807836    1.815448   10.770447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260871    3.676478   11.529695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476380    1.468284   11.519867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.915852    3.335175   12.466841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133566    1.111638   12.464980    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693597    2.922713   13.223097    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885233    0.704821   13.238196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411925    2.543705   14.073220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615993    0.349435   14.075799    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057656    2.198673   14.911927    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294838   -0.010062   14.911110    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777417    1.822668   15.769500    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606146    4.046967   15.766236    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534565    1.431014   16.520372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326238    3.646942   16.527342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205346    1.074787   17.431253    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957387    3.261314   17.464185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867352    0.710815   18.202372    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660878    2.916312   18.384789    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576622    0.348567   18.893062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401446    2.544481   18.902582    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904195    4.398115   10.117719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702514    6.576216   10.121204    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181528    8.393139   10.796151    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400603    6.243776   10.799518    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866427    8.069212   11.529498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051230    5.883806   11.566283    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540172    7.731208   12.480863    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722633    5.540954   12.484977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289168    7.321564   13.268193    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.512446    5.151376   13.238986    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973234    6.954307   14.090911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184411    4.766916   14.096602    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655759    6.618758   14.922184    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847221    4.411509   14.921563    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388496    6.255343   15.747651    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149103    8.414618   15.733910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087273    5.854207   16.526401    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885954    8.035588   16.518744    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.753560    5.505026   17.541995    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597615    7.714583   17.424844    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484101    5.180680   18.346344    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278821    7.354632   18.186175    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201181    4.779946   19.015562    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.910794    7.031620   18.942883    ( 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 09:48:27  -137.916953  -2.69
iter:   2 09:49:52  -137.869356  -3.43  -2.83
iter:   3 09:51:18  -137.985491c -3.81  -2.98
iter:   4 09:52:44  -137.844052c -4.22  -2.67
iter:   5 09:54:10  -137.841947c -4.71  -3.27
iter:   6 09:55:34  -137.839966c -4.93  -3.33
iter:   7 09:56:59  -137.838778c -5.06  -3.45
iter:   8 09:58:22  -137.838309c -5.40  -3.57
iter:   9 09:59:48  -137.841915c -5.44  -3.68
iter:  10 10:01:11  -137.838361c -5.59  -3.53
iter:  11 10:02:35  -137.838080c -5.85  -3.62
iter:  12 10:04:00  -137.838141c -6.17  -3.92
iter:  13 10:05:26  -137.838063c -6.54  -3.98
iter:  14 10:06:52  -137.838039c -6.64  -4.06c
iter:  15 10:08:16  -137.838471c -6.50  -4.15c
iter:  16 10:09:41  -137.837870c -6.77  -4.13c
iter:  17 10:11:05  -137.838023c -7.00  -4.10c
iter:  18 10:12:29  -137.838024c -7.20  -4.38c
iter:  19 10:13:55  -137.837998c -7.25  -4.45c
iter:  20 10:15:18  -137.838001c -7.45c -4.56c

Converged after 20 iterations.

Dipole moment: (-155.664856, 0.789034, -0.008785) |e|*Ang

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

Kinetic:       -243.410728
Potential:      +38.207845
External:        +0.000000
XC:             +72.095343
Entropy (-ST):   -2.591994
Local:           -3.434464
--------------------------
Free energy:   -139.133997
Extrapolated:  -137.838001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43689    1.50223
  0   358     -0.40288    1.36463
  0   359     -0.39711    1.33937
  0   360     -0.35271    1.13065

  1   357     -0.36614    1.19597
  1   358     -0.35857    1.15929
  1   359     -0.34383    1.08676
  1   360     -0.30812    0.90870


Fermi level: -0.32643

No gap

Forces in eV/Ang:
  0 Pd    0.00202   -0.00943   -0.03143
  1 Au    0.00393    0.00352   -0.00585
  2 Pd   -0.00975   -0.01956    0.02095
  3 Pd    0.00851    0.02403   -0.00721
  4 Pd    0.02099   -0.01270   -0.02389
  5 Pd    0.00411   -0.01062   -0.00390
  6 Pd    0.01298    0.00075    0.03630
  7 Pd    0.01146   -0.00541    0.00612
  8 Au   -0.00514    0.04797   -0.00085
  9 Au   -0.02607    0.00175   -0.01003
 10 Pd   -0.02540    0.03952   -0.04407
 11 Pd   -0.01277   -0.00018   -0.05803
 12 Pd    0.01251    0.00974    0.05139
 13 Pd   -0.01193    0.01453    0.02580
 14 Au    0.00384   -0.01554    0.02388
 15 Au    0.01586   -0.00768    0.03350
 16 Pd    0.00099   -0.00054   -0.03949
 17 Pd    0.00270    0.00655   -0.02925
 18 Pd   -0.02526    0.00285   -0.06886
 19 Pd    0.00735    0.02235    0.00242
 20 Pd    0.02275    0.03639   -0.04275
 21 Au    0.00907   -0.00091    0.01070
 22 Pd   -0.00361    0.01324   -0.02079
 23 Pd   -0.00915    0.00153    0.00493
 24 Pd    0.00655   -0.00768   -0.00639
 25 Pd    0.00495   -0.00877   -0.00170
 26 Pd    0.01139    0.01061    0.00145
 27 Pd   -0.00136   -0.02168    0.02034
 28 Pd    0.01276   -0.01768    0.00070
 29 Pd    0.02489   -0.01487    0.01623
 30 Pd    0.00303   -0.00575    0.02617
 31 Pd    0.00658   -0.01487    0.04595
 32 Pd   -0.01847    0.03173   -0.02095
 33 Au   -0.03368   -0.02098    0.03038
 34 Pd   -0.02398    0.00238   -0.04636
 35 Pd    0.00539    0.00598   -0.04074
 36 Pd    0.00766   -0.01470    0.06076
 37 Pd   -0.01541   -0.00278    0.06885
 38 Pd    0.02390   -0.02883    0.01491
 39 Pd    0.04482   -0.01657    0.00004
 40 Pd    0.01919    0.00355   -0.00344
 41 Pd   -0.01764   -0.01230   -0.02099
 42 Au   -0.02856    0.03259    0.03040
 43 Pd   -0.02422   -0.01690   -0.02712
 44 Au   -0.00484   -0.02244    0.02324
 45 Pd   -0.01515   -0.00780   -0.02536
 46 Au   -0.01138   -0.00014   -0.00974
 47 Pd    0.01926   -0.00336    0.00331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302086   -0.046914   10.098948    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.102859    2.169507   10.002969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592052    4.031947   10.775108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808776    1.818897   10.762968    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262816    3.674890   11.512682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475252    1.468025   11.505993    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.913628    3.335654   12.477271    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133861    1.114317   12.467784    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690168    2.931698   13.222570    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882570    0.708879   13.234300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406334    2.552929   14.059050    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610811    0.352156   14.060084    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060928    2.200023   14.922629    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294149   -0.007763   14.917275    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783046    1.823376   15.775490    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606769    4.045062   15.783132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534797    1.431483   16.504632    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329302    3.650238   16.518826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202699    1.073787   17.421670    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959251    3.263275   17.473816    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870564    0.719586   18.195175    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661969    2.918571   18.402003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574385    0.349120   18.877202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400522    2.544888   18.892057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908908    4.395463   10.127401    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708249    6.572142   10.130911    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184931    8.394984   10.790820    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401586    6.238449   10.800503    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867527    8.067149   11.518512    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054432    5.881762   11.562798    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538553    7.732010   12.492972    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.720666    5.540726   12.502707    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284082    7.326537   13.263557    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505273    5.147213   13.242904    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967439    6.955998   14.078577    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183465    4.768695   14.086303    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657488    6.613088   14.940555    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847240    4.409338   14.941343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392263    6.246778   15.753266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158538    8.410379   15.731573    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092612    5.851597   16.523158    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884507    8.030280   16.506333    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.751191    5.507685   17.563146    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595058    7.710387   17.423335    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481230    5.176383   18.364603    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274447    7.352378   18.182411    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.200235    4.782497   19.012471    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.906989    7.037934   18.938992    ( 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 10:17:22  -137.931384  -2.54
iter:   2 10:18:45  -138.454495  -3.17  -2.80
iter:   3 10:19:57  -137.878310  -3.53  -2.37
iter:   4 10:21:07  -137.853326  -4.23  -2.94
iter:   5 10:22:16  -137.848737c -4.58  -3.21
iter:   6 10:23:26  -137.847140c -4.70  -3.32
iter:   7 10:24:34  -137.846383c -5.05  -3.45
iter:   8 10:25:44  -137.846311c -5.29  -3.53
iter:   9 10:26:53  -137.847238c -5.39  -3.68
iter:  10 10:28:02  -137.846618c -5.49  -3.45
iter:  11 10:29:07  -137.845845c -5.97  -3.84
iter:  12 10:30:03  -137.845938c -6.26  -3.96
iter:  13 10:31:07  -137.845733c -6.25  -4.03c
iter:  14 10:32:16  -137.845793c -6.49  -4.17c
iter:  15 10:33:25  -137.845547c -6.61  -4.31c
iter:  16 10:34:33  -137.845889c -6.92  -4.26c
iter:  17 10:35:42  -137.845696c -7.20  -4.35c
iter:  18 10:36:50  -137.845715c -7.30  -4.55c
iter:  19 10:37:59  -137.845684c -7.40c -4.63c

Converged after 19 iterations.

Dipole moment: (-155.489488, 1.053278, -0.008249) |e|*Ang

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

Kinetic:       -243.809088
Potential:      +38.515081
External:        +0.000000
XC:             +72.170392
Entropy (-ST):   -2.585446
Local:           -3.429347
--------------------------
Free energy:   -139.138407
Extrapolated:  -137.845684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44154    1.50291
  0   358     -0.40644    1.36072
  0   359     -0.40277    1.34462
  0   360     -0.35691    1.12933

  1   357     -0.37124    1.19899
  1   358     -0.36294    1.15883
  1   359     -0.34971    1.09376
  1   360     -0.31260    0.90874


Fermi level: -0.33090

No gap

Forces in eV/Ang:
  0 Pd   -0.00030   -0.00597    0.00124
  1 Au   -0.00524    0.01270    0.00017
  2 Pd    0.00984   -0.00518    0.02391
  3 Pd    0.01643   -0.00709    0.03122
  4 Pd    0.01045   -0.00517    0.01859
  5 Pd    0.01356   -0.02027    0.02694
  6 Pd    0.02190   -0.00139    0.00019
  7 Pd   -0.00737   -0.01351   -0.00818
  8 Au   -0.02446   -0.01739    0.01754
  9 Au   -0.00626    0.00870   -0.00657
 10 Pd    0.01920   -0.01026   -0.00297
 11 Pd   -0.00099   -0.01564   -0.00692
 12 Pd   -0.00606   -0.00437   -0.00196
 13 Pd    0.00548   -0.00673   -0.02128
 14 Au   -0.00586   -0.01501   -0.02812
 15 Au    0.00643    0.00097   -0.00119
 16 Pd    0.00227   -0.01063    0.00869
 17 Pd   -0.00206   -0.00861   -0.00052
 18 Pd   -0.00508   -0.00141   -0.04213
 19 Pd   -0.00112    0.01901   -0.00136
 20 Pd   -0.01726   -0.02241   -0.01708
 21 Au   -0.01502    0.00893   -0.01103
 22 Pd    0.00633    0.01120   -0.00466
 23 Pd    0.00919   -0.01513    0.00649
 24 Pd   -0.00562    0.00944   -0.00857
 25 Pd   -0.00983   -0.00936    0.00423
 26 Pd    0.00366   -0.01683    0.01671
 27 Pd    0.00564   -0.00143    0.03675
 28 Pd    0.00628   -0.00634    0.01750
 29 Pd    0.00726    0.00327    0.00904
 30 Pd    0.01528   -0.01810   -0.02581
 31 Pd    0.00914   -0.00010   -0.01531
 32 Pd   -0.01941   -0.00090   -0.00016
 33 Au    0.01845    0.03315    0.01634
 34 Pd    0.00344   -0.01363    0.00210
 35 Pd    0.00614    0.01466   -0.01006
 36 Pd   -0.00551    0.01299   -0.01693
 37 Pd   -0.01411    0.01705    0.00593
 38 Pd    0.02215    0.01856   -0.02238
 39 Pd   -0.00995   -0.01162   -0.01022
 40 Pd   -0.01175    0.02151    0.00475
 41 Pd   -0.01320    0.01385    0.00883
 42 Au   -0.01003    0.01537    0.01396
 43 Pd   -0.01054   -0.01078   -0.01257
 44 Au   -0.00403    0.01909   -0.00176
 45 Pd    0.00934    0.01765   -0.02656
 46 Au   -0.01116    0.00037   -0.00798
 47 Pd    0.00278    0.00659    0.00634

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.441    40.441   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    151.206   151.206   1.2% |
Hamiltonian:                                21.861     0.130   0.0% |
 Atomic:                                     2.159     0.654   0.0% |
  XC Correction:                             1.504     1.504   0.0% |
 Calculate atomic Hamiltonians:             13.724    13.724   0.1% |
 Communicate:                                0.061     0.061   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 5.704     5.704   0.0% |
LCAO initialization:                       152.908     0.396   0.0% |
 LCAO eigensolver:                           8.104     0.003   0.0% |
  Calculate projections:                     0.132     0.132   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.117     0.117   0.0% |
  Orbital Layouts:                           0.932     0.932   0.0% |
  Potential matrix:                          6.799     6.799   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             142.812   142.812   1.1% |
 Set positions (LCAO WFS):                   1.596     0.345   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.877     0.877   0.0% |
  ST tci:                                    0.293     0.293   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                               12342.703   189.499   1.5% ||
 Davidson:                               10601.861  1811.009  14.2% |-----|
  Apply H:                                1180.602  1158.649   9.1% |---|
   HMM T:                                   21.954    21.954   0.2% |
  Subspace diag:                          1798.855     0.055   0.0% |
   calc_h_matrix:                         1374.423   257.033   2.0% ||
    Apply H:                              1117.389  1095.541   8.6% |--|
     HMM T:                                 21.849    21.849   0.2% |
   diagonalize:                             37.739    37.739   0.3% |
   rotate_psi:                             386.639   386.639   3.0% ||
  calc. matrices:                         3993.644  1666.378  13.1% |----|
   Apply H:                               2327.266  2284.154  17.9% |------|
    HMM T:                                  43.112    43.112   0.3% |
  diagonalize:                            1175.530  1175.530   9.2% |---|
  rotate_psi:                              642.221   642.221   5.0% |-|
 Density:                                  995.173     0.012   0.0% |
  Atomic density matrices:                   3.116     3.116   0.0% |
  Mix:                                     390.224   390.224   3.1% ||
  Multipole moments:                         0.189     0.189   0.0% |
  Pseudo density:                          601.632   601.622   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              524.332     3.064   0.0% |
  Atomic:                                   80.156    45.269   0.4% |
   XC Correction:                           34.887    34.887   0.3% |
  Calculate atomic Hamiltonians:           305.351   305.351   2.4% ||
  Communicate:                               0.547     0.547   0.0% |
  Poisson:                                   1.469     1.469   0.0% |
  XC 3D grid:                              133.746   133.746   1.0% |
 Orthonormalize:                            31.837     0.004   0.0% |
  calc_s_matrix:                             5.150     5.150   0.0% |
  inverse-cholesky:                          0.807     0.807   0.0% |
  projections:                              18.332    18.332   0.1% |
  rotate_psi_s:                              7.543     7.543   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.137    52.137   0.4% |
-------------------------------------------------------------------
Total:                                             12762.109 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 10:38:19 2023
