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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 03:15:25 2023
Arch:   x86_64
Pid:    68138
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.47 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     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                AAu            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Pd          
                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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 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 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 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 03:18:00  -177.997754
iter:   2 03:18:52  -166.637917  -1.30  -1.20
iter:   3 03:19:43  -168.523788  -1.50  -1.27
iter:   4 03:20:35  -183.574136  -1.00  -1.27
iter:   5 03:21:27  -162.066280  -0.60  -1.27
iter:   6 03:22:19  -147.532901  -1.69  -1.67
iter:   7 03:23:11  -140.480465  -1.63  -1.78
iter:   8 03:24:03  -140.406277  -2.39  -1.81
iter:   9 03:25:09  -139.412795  -2.17  -1.89
iter:  10 03:26:23  -137.775844  -2.30  -1.98
iter:  11 03:27:37  -137.633296  -2.78  -2.14
iter:  12 03:28:52  -137.558705c -3.19  -2.19
iter:  13 03:30:06  -137.405759c -3.19  -2.24
iter:  14 03:31:20  -137.356859c -2.98  -2.34
iter:  15 03:32:35  -137.394139c -3.57  -2.48
iter:  16 03:33:49  -137.381261c -4.03  -2.49
iter:  17 03:35:03  -137.326448c -4.08  -2.54
iter:  18 03:36:18  -137.296473c -3.58  -2.64
iter:  19 03:37:31  -137.297938c -4.03  -2.89
iter:  20 03:38:44  -137.296120c -4.82  -2.96
iter:  21 03:39:57  -137.295332c -4.77  -3.01
iter:  22 03:41:09  -137.305502c -4.55  -3.08
iter:  23 03:42:20  -137.289493c -4.73  -3.07
iter:  24 03:43:30  -137.288813c -5.45  -3.49
iter:  25 03:44:42  -137.288628c -5.90  -3.62
iter:  26 03:45:54  -137.288570c -5.54  -3.69
iter:  27 03:47:07  -137.288521c -5.97  -3.78
iter:  28 03:48:19  -137.288760c -6.34  -3.80
iter:  29 03:49:30  -137.288383c -6.58  -3.89
iter:  30 03:50:42  -137.288301c -6.50  -3.99
iter:  31 03:51:56  -137.288303c -6.63  -4.20c
iter:  32 03:53:10  -137.288269c -7.09  -4.36c
iter:  33 03:54:24  -137.288251c -7.31  -4.45c
iter:  34 03:55:36  -137.288338c -7.59c -4.43c

Converged after 34 iterations.

Dipole moment: (-156.105133, 1.440334, -0.001961) |e|*Ang

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

Kinetic:       -222.820094
Potential:      +21.364285
External:        +0.000000
XC:             +68.955667
Entropy (-ST):   -2.642693
Local:           -3.466849
--------------------------
Free energy:   -138.609684
Extrapolated:  -137.288338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40116    1.47975
  0   358     -0.39388    1.45124
  0   359     -0.36240    1.31752
  0   360     -0.32059    1.11924

  1   357     -0.33915    1.20945
  1   358     -0.32705    1.15096
  1   359     -0.30530    1.04336
  1   360     -0.30190    1.02634


Fermi level: -0.29663

No gap

Forces in eV/Ang:
  0 Pd    0.08171    0.08025    0.46445
  1 Pd   -0.07897   -0.19850    0.27031
  2 Pd    0.10510   -0.10338    0.14184
  3 Pd    0.13034   -0.03994   -0.13010
  4 Pd   -0.19418   -0.07381   -0.22022
  5 Pd    0.08928    0.18986   -0.23753
  6 Au   -0.23776    0.11321    0.03460
  7 Pd   -0.34439   -0.05683   -0.07495
  8 Pd    0.28386    0.02913   -0.05605
  9 Au   -0.12486    0.11608    0.11861
 10 Pd    0.15364   -0.03350   -0.17393
 11 Pd    0.32949    0.16767   -0.03307
 12 Pd   -0.15835    0.01926    0.16759
 13 Pd    0.10853   -0.07174   -0.18757
 14 Pd   -0.31695    0.15452    0.05164
 15 Au   -0.14142    0.25490   -0.08347
 16 Au    0.16377   -0.20081   -0.02590
 17 Pd    0.41297    0.16060   -0.04273
 18 Pd    0.30527   -0.13162    0.21723
 19 Pd    0.04156   -0.02151    0.20157
 20 Pd   -0.07930    0.05235   -0.04664
 21 Pd   -0.28287    0.05977    0.09385
 22 Pd   -0.09299   -0.01541   -0.13805
 23 Au    0.08296    0.09005    0.27674
 24 Au    0.09990    0.07564   -0.23880
 25 Pd    0.06873   -0.05020    0.29453
 26 Pd   -0.16641    0.07461   -0.12526
 27 Au    0.09361   -0.07181   -0.35864
 28 Au    0.19258    0.03369   -0.92888
 29 Pd   -0.18783    0.03628   -0.35192
 30 Pd    0.00869    0.13383    0.08710
 31 Pd    0.20196    0.05504    0.03595
 32 Pd   -0.19824   -0.08461    0.16812
 33 Pd    0.05623   -0.07485    0.05864
 34 Au   -0.07138   -0.40365    0.15203
 35 Pd   -0.18240   -0.05155    0.19014
 36 Pd    0.22674    0.00800   -0.14108
 37 Pd   -0.05393   -0.06368    0.08830
 38 Pd    0.04615    0.17704   -0.02177
 39 Pd   -0.36717    0.08041    0.20045
 40 Pd   -0.10126   -0.19887    0.21963
 41 Au   -0.02420   -0.14621    0.35031
 42 Pd    0.00478   -0.10219    0.40579
 43 Pd    0.26013   -0.22094    0.31787
 44 Pd    0.01272    0.22325   -0.00618
 45 Pd   -0.00190   -0.06746   -0.13510
 46 Pd   -0.00094    0.10327   -0.43501
 47 Pd   -0.14829   -0.01072   -0.35632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289057    0.008025   10.046445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068175    2.178795   10.027031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598617    4.020511   10.833570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805955    1.828210   10.806377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261468    3.657027   11.616752    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494628    1.484750   11.615020    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949890    3.309288   12.461620    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144040    1.093640   12.450664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718900    2.934440   13.271941    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882841    0.744490   13.289408    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398657    2.561736   14.079540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621056    0.383208   14.093626    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060237    2.200571   14.933078    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291739   -0.007174   14.897563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761226    1.847656   15.740870    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573964    4.056339   15.727359    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502077    1.445682   16.552503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322183    3.680469   16.550820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209006    1.086160   17.396203    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977821    3.295817   17.394637    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887397    0.738116   18.189202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662227    2.937504   18.203251    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578808    0.364900   18.999448    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391589    2.574090   19.040927    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881248    4.404854    9.976120    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673318    6.590915   10.029453    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161838    8.435600   10.806860    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392654    6.222313   10.783523    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.890516    8.065068   11.545885    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057289    5.866682   11.603581    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564907    7.708641   12.466870    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789047    5.502117   12.461755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261062    7.320356   13.294359    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491323    5.122687   13.283411    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966527    6.922011   14.112136    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160239    4.758576   14.115947    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689119    6.596735   14.902212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865865    4.390922   14.925150    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387908    6.247198   15.733529    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141762    8.436180   15.755751    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065946    5.843166   16.577056    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.868838    8.047077   16.590124    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769329    5.486394   17.415059    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590050    7.673163   17.406267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486972    5.152497   18.193248    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280696    7.322071   18.180356    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178385    4.774058   18.969752    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958836    6.961304   18.977621    ( 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 03:57:39  -142.508038  -1.43
iter:   2 03:58:56  -147.036841  -1.73  -1.94
iter:   3 04:00:14  -141.948632  -1.98  -1.81
iter:   4 04:01:32  -138.064194  -2.67  -1.96
iter:   5 04:02:51  -137.893843  -2.89  -2.41
iter:   6 04:04:05  -137.700387  -3.42  -2.44
iter:   7 04:05:09  -137.645869c -3.55  -2.63
iter:   8 04:06:28  -137.652594c -3.55  -2.77
iter:   9 04:07:46  -137.618189c -4.17  -2.80
iter:  10 04:09:06  -137.616800c -4.69  -3.00
iter:  11 04:10:27  -137.611994c -4.54  -3.05
iter:  12 04:11:48  -137.611202c -4.55  -3.19
iter:  13 04:13:09  -137.611236c -5.07  -3.36
iter:  14 04:14:29  -137.610924c -5.28  -3.40
iter:  15 04:15:44  -137.609939c -5.41  -3.54
iter:  16 04:17:06  -137.611941c -5.33  -3.64
iter:  17 04:18:15  -137.609814c -5.61  -3.52
iter:  18 04:19:22  -137.609450c -5.92  -3.74
iter:  19 04:20:30  -137.609337c -6.27  -3.94
iter:  20 04:21:36  -137.609444c -6.46  -4.01c
iter:  21 04:22:42  -137.609269c -6.57  -4.07c
iter:  22 04:23:49  -137.609379c -6.76  -4.19c
iter:  23 04:24:56  -137.609285c -7.03  -4.18c
iter:  24 04:26:02  -137.609273c -7.05  -4.23c
iter:  25 04:27:09  -137.609256c -7.02  -4.39c
iter:  26 04:28:15  -137.609311c -7.28  -4.49c
iter:  27 04:29:21  -137.609259c -7.40  -4.56c
iter:  28 04:30:28  -137.609312c -7.75c -4.66c

Converged after 28 iterations.

Dipole moment: (-152.428061, 1.104666, 0.005267) |e|*Ang

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

Kinetic:       -234.650007
Potential:      +31.735687
External:        +0.000000
XC:             +70.059031
Entropy (-ST):   -2.641300
Local:           -3.433374
--------------------------
Free energy:   -138.929963
Extrapolated:  -137.609312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40471    1.46107
  0   358     -0.40420    1.45903
  0   359     -0.36804    1.30525
  0   360     -0.32822    1.11567

  1   357     -0.34480    1.19651
  1   358     -0.33313    1.13984
  1   359     -0.31903    1.07016
  1   360     -0.30674    1.00880


Fermi level: -0.30498

No gap

Forces in eV/Ang:
  0 Pd   -0.00523    0.01670    0.22536
  1 Pd   -0.00411   -0.08173    0.16738
  2 Pd    0.02456   -0.02867    0.02442
  3 Pd    0.01243    0.04160   -0.01844
  4 Pd   -0.08870    0.02574   -0.16548
  5 Pd   -0.02836    0.08084   -0.21564
  6 Au   -0.05313    0.11338   -0.00492
  7 Pd   -0.05724    0.01016    0.07789
  8 Pd    0.03383   -0.03451   -0.03458
  9 Au    0.08775   -0.14637   -0.02404
 10 Pd    0.06611    0.03775    0.02744
 11 Pd   -0.08158   -0.05363   -0.08421
 12 Pd   -0.11600   -0.00787    0.05514
 13 Pd    0.02994    0.01173    0.02322
 14 Pd   -0.02392    0.00280    0.03048
 15 Au    0.07061   -0.05528    0.11631
 16 Au    0.13208    0.07797    0.04378
 17 Pd   -0.03567   -0.08063    0.01954
 18 Pd    0.03417   -0.00625    0.20610
 19 Pd    0.04440   -0.02116    0.20188
 20 Pd   -0.03370    0.04775    0.03599
 21 Pd   -0.02281    0.01086    0.00645
 22 Pd   -0.04036    0.06198   -0.05119
 23 Au   -0.01764    0.07599   -0.00015
 24 Au    0.07117   -0.01749   -0.05189
 25 Pd    0.16138   -0.09927    0.11353
 26 Pd   -0.02644    0.03636    0.03218
 27 Au    0.02675   -0.05738   -0.17497
 28 Au   -0.10111    0.07316   -0.30650
 29 Pd   -0.04970    0.06482   -0.16488
 30 Pd   -0.01551   -0.00286    0.01536
 31 Pd   -0.01436    0.01592    0.01146
 32 Pd   -0.00923   -0.05752   -0.04282
 33 Pd    0.10999    0.01724   -0.06940
 34 Au    0.01593    0.09442   -0.08407
 35 Pd   -0.10681   -0.02236   -0.01039
 36 Pd    0.00668    0.12211    0.03120
 37 Pd   -0.03335   -0.05013    0.05861
 38 Pd    0.01127    0.02121    0.00935
 39 Pd   -0.01514   -0.00783    0.02231
 40 Pd    0.04042   -0.03231   -0.01356
 41 Au    0.03038   -0.06742   -0.16413
 42 Pd    0.02169   -0.06067    0.25394
 43 Pd    0.10100   -0.07426    0.16354
 44 Pd    0.00905   -0.00579   -0.02345
 45 Pd    0.00251   -0.01534    0.00149
 46 Pd   -0.02013    0.04818   -0.16370
 47 Pd   -0.14483   -0.02072   -0.07545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290165    0.011885   10.085104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065941    2.164122   10.054124    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604012    4.014632   10.839744    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810359    1.832620   10.801216    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246006    3.658691   11.590985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492967    1.499122   11.582515    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937993    3.326125   12.461747    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129310    1.093695   12.458918    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729347    2.930695   13.266340    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891263    0.728441   13.288931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410375    2.565798   14.079248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617854    0.380041   14.082227    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042089    2.199990   14.943707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297890   -0.007243   14.896440    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751318    1.851362   15.745857    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579853    4.054856   15.740302    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.522382    1.451217   16.557494    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326616    3.673724   16.552372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219961    1.082513   17.427056    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984355    3.292667   17.424616    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881403    0.745308   18.192756    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653199    2.940179   18.206104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571672    0.372428   18.989962    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391151    2.585682   19.046909    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892442    4.404276    9.964359    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695278    6.577235   10.050242    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154875    8.441830   10.808226    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.398076    6.213477   10.753550    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881868    8.075078   11.486861    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046911    5.875691   11.575034    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563128    7.711181   12.470707    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791605    5.505330   12.463989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.255592    7.311226   13.292574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506494    5.123250   13.275880    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967000    6.925233   14.104770    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.142735    4.754622   14.118754    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694884    6.612398   14.903109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860465    4.383182   14.934500    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390339    6.253728   15.734243    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.131878    8.436931   15.762928    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068877    5.834755   16.580099    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872166    8.035354   16.576902    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772184    5.476482   17.456071    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608503    7.658953   17.433905    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488396    5.156604   18.190139    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280972    7.318662   18.177615    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175811    4.782410   18.939552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937250    6.958443   18.960323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:32:06  -139.755056  -1.86
iter:   2 04:33:13  -138.805993  -2.15  -2.10
iter:   3 04:34:19  -138.661271  -2.76  -2.28
iter:   4 04:35:22  -137.976569  -3.19  -2.23
iter:   5 04:36:25  -137.742043  -3.76  -2.49
iter:   6 04:37:28  -137.717977c -3.91  -2.84
iter:   7 04:38:31  -137.708772c -4.34  -2.96
iter:   8 04:39:34  -137.705587c -4.23  -3.08
iter:   9 04:40:38  -137.704358c -4.76  -3.23
iter:  10 04:41:43  -137.703349c -4.98  -3.33
iter:  11 04:42:51  -137.702963c -5.04  -3.51
iter:  12 04:43:58  -137.705226c -5.48  -3.64
iter:  13 04:45:04  -137.703220c -5.60  -3.43
iter:  14 04:46:13  -137.702743c -5.84  -3.73
iter:  15 04:47:20  -137.702786c -5.69  -3.89
iter:  16 04:48:25  -137.702555c -6.12  -3.98
iter:  17 04:49:20  -137.702564c -6.64  -4.06c
iter:  18 04:50:15  -137.702532c -6.81  -4.11c
iter:  19 04:51:10  -137.702420c -6.51  -4.18c
iter:  20 04:52:05  -137.702631c -6.87  -4.27c
iter:  21 04:53:00  -137.702497c -7.10  -4.16c
iter:  22 04:53:55  -137.702450c -7.33  -4.48c
iter:  23 04:55:02  -137.702504c -7.29  -4.53c
iter:  24 04:56:20  -137.702505c -7.57c -4.75c

Converged after 24 iterations.

Dipole moment: (-153.054862, 0.576718, 0.010153) |e|*Ang

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

Kinetic:       -236.820032
Potential:      +33.416418
External:        +0.000000
XC:             +70.468239
Entropy (-ST):   -2.630164
Local:           -3.452048
--------------------------
Free energy:   -139.017587
Extrapolated:  -137.702505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41244    1.46022
  0   358     -0.40730    1.43971
  0   359     -0.37353    1.29406
  0   360     -0.33544    1.11210

  1   357     -0.35001    1.18334
  1   358     -0.34163    1.14254
  1   359     -0.32784    1.07445
  1   360     -0.31188    0.99476


Fermi level: -0.31292

No gap

Forces in eV/Ang:
  0 Pd   -0.02681   -0.03169    0.04118
  1 Pd    0.02384    0.00072    0.07162
  2 Pd   -0.03978    0.01898   -0.04324
  3 Pd   -0.06043    0.08143    0.01057
  4 Pd    0.02999    0.01763   -0.08825
  5 Pd   -0.05326   -0.01644   -0.08040
  6 Au    0.01473    0.01210    0.05515
  7 Pd    0.07524    0.06165    0.16240
  8 Pd   -0.04676   -0.00988    0.04728
  9 Au   -0.01842    0.03682   -0.03260
 10 Pd   -0.07960   -0.00675   -0.00412
 11 Pd   -0.03782    0.01287   -0.06369
 12 Pd    0.05484   -0.03272    0.00269
 13 Pd   -0.03783    0.02086    0.09483
 14 Pd    0.05460   -0.04780   -0.01427
 15 Au   -0.00794    0.00229   -0.02164
 16 Au    0.01022   -0.05862   -0.00999
 17 Pd   -0.05358   -0.06177    0.01531
 18 Pd   -0.04119    0.01473    0.14278
 19 Pd    0.00133   -0.01098    0.10453
 20 Pd    0.04752   -0.02102    0.03159
 21 Pd    0.06091   -0.03420    0.02572
 22 Pd   -0.04109    0.03263   -0.07805
 23 Au   -0.04148    0.04905    0.00689
 24 Au    0.03805   -0.03002    0.01712
 25 Pd    0.10048   -0.07574    0.01580
 26 Pd   -0.00679   -0.00273    0.03995
 27 Au    0.04132   -0.00799   -0.09858
 28 Au   -0.02393   -0.00521   -0.13321
 29 Pd    0.03580    0.02906   -0.06241
 30 Pd   -0.06309   -0.03135    0.01907
 31 Pd   -0.07142    0.01649    0.04485
 32 Pd    0.03140   -0.01150   -0.08654
 33 Pd   -0.03251    0.02631   -0.01524
 34 Au   -0.00170   -0.01923   -0.13450
 35 Pd    0.04896    0.04222   -0.05942
 36 Pd   -0.00854   -0.03818    0.07245
 37 Pd    0.01663    0.02222    0.03561
 38 Pd   -0.00746   -0.04726   -0.00515
 39 Pd    0.07643   -0.00352   -0.02978
 40 Pd    0.07596    0.00128   -0.17548
 41 Au    0.08362    0.03854   -0.07927
 42 Pd    0.01175    0.01008    0.10188
 43 Pd   -0.04905    0.04964    0.05694
 44 Pd    0.00391   -0.06395    0.02796
 45 Pd    0.00883    0.02294    0.04667
 46 Pd   -0.03466    0.00101    0.02146
 47 Pd   -0.06111    0.04594   -0.00286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287821    0.009807   10.106838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067564    2.157755   10.074306    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601619    4.014246   10.837478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805242    1.844032   10.799773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243125    3.660843   11.569553    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486435    1.503326   11.559735    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933975    3.334101   12.469063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131130    1.101041   12.481540    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729226    2.928469   13.270028    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890622    0.728852   13.285649    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405412    2.565984   14.077164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614802    0.382054   14.070167    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041782    2.195820   14.948927    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296020   -0.005229   14.906500    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.752327    1.847821   15.746111    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579574    4.056814   15.741076    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531677    1.443903   16.557637    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324760    3.665058   16.554456    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220891    1.082078   17.457026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987004    3.290067   17.449325    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884798    0.745433   18.197521    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655582    2.937223   18.211084    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563358    0.378883   18.975821    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386456    2.596432   19.052067    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.901752    4.400924    9.960678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715740    6.562761   10.061505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150342    8.444144   10.812673    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405867    6.208979   10.728270    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877644    8.077966   11.442916    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046477    5.882613   11.554856    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554633    7.709169   12.475107    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785100    5.508930   12.470700    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256112    7.306079   13.282453    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507796    5.126133   13.271990    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966337    6.920442   14.086620    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.141691    4.758245   14.113748    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.697595    6.612736   14.911385    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860355    4.382936   14.942801    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390576    6.251366   15.733640    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.135236    8.437409   15.763188    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078596    5.830498   16.560724    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.883636    8.035179   16.565512    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774642    5.473665   17.485764    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610501    7.658742   17.452806    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489463    5.151729   18.192614    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282165    7.319887   18.181491    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170574    4.786132   18.928756    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.921223    6.963237   18.951315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:58:18  -138.403338  -2.27
iter:   2 04:59:37  -138.358254  -2.52  -2.32
iter:   3 05:00:57  -138.111591c -3.15  -2.41
iter:   4 05:02:16  -137.773376  -3.70  -2.46
iter:   5 05:03:36  -137.756964c -4.34  -2.97
iter:   6 05:04:55  -137.752886c -4.42  -3.15
iter:   7 05:06:14  -137.750437c -4.67  -3.27
iter:   8 05:07:28  -137.750103c -4.95  -3.40
iter:   9 05:08:34  -137.749314c -5.24  -3.50
iter:  10 05:09:41  -137.756462c -5.15  -3.63
iter:  11 05:10:49  -137.748923c -5.43  -3.31
iter:  12 05:11:56  -137.749192c -5.91  -3.84
iter:  13 05:13:03  -137.748859c -6.22  -3.95
iter:  14 05:14:10  -137.748953c -6.14  -3.97
iter:  15 05:15:18  -137.748830c -6.33  -4.19c
iter:  16 05:16:27  -137.748950c -6.62  -4.35c
iter:  17 05:17:35  -137.748837c -6.99  -4.26c
iter:  18 05:18:42  -137.748840c -7.15  -4.33c
iter:  19 05:19:51  -137.748794c -7.09  -4.53c
iter:  20 05:20:58  -137.748833c -7.54c -4.62c

Converged after 20 iterations.

Dipole moment: (-153.342335, 0.602483, 0.012151) |e|*Ang

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

Kinetic:       -238.735875
Potential:      +34.924106
External:        +0.000000
XC:             +70.817444
Entropy (-ST):   -2.619661
Local:           -3.444678
--------------------------
Free energy:   -139.058664
Extrapolated:  -137.748833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42064    1.45969
  0   358     -0.41296    1.42889
  0   359     -0.38122    1.29114
  0   360     -0.34547    1.12050

  1   357     -0.35615    1.17275
  1   358     -0.35086    1.14697
  1   359     -0.33478    1.06752
  1   360     -0.31860    0.98672


Fermi level: -0.32125

No gap

Forces in eV/Ang:
  0 Pd   -0.01028   -0.01373   -0.00087
  1 Pd    0.00366    0.02040    0.01660
  2 Pd   -0.01760    0.01592   -0.01632
  3 Pd   -0.05182    0.03291    0.02313
  4 Pd    0.03630   -0.00112   -0.01255
  5 Pd   -0.02158   -0.02620   -0.00551
  6 Au    0.02865    0.02338    0.03683
  7 Pd    0.01156    0.02111    0.09150
  8 Pd   -0.05207    0.02456    0.01576
  9 Au    0.00761    0.01795   -0.03623
 10 Pd   -0.06362    0.02033   -0.02514
 11 Pd   -0.02698   -0.01251   -0.06473
 12 Pd    0.05307    0.00649    0.06427
 13 Pd   -0.00711   -0.02542    0.07556
 14 Pd    0.05771   -0.02270    0.01416
 15 Au   -0.01688   -0.02412    0.00855
 16 Au   -0.02519    0.00679   -0.02451
 17 Pd   -0.01729   -0.02401   -0.02058
 18 Pd   -0.01908    0.01545    0.06881
 19 Pd   -0.00916   -0.00527    0.02776
 20 Pd    0.03537   -0.03081   -0.00310
 21 Pd    0.05909   -0.01797   -0.00641
 22 Pd   -0.02225    0.00869   -0.01008
 23 Au   -0.04197    0.00750    0.01226
 24 Au   -0.00372   -0.00420    0.03458
 25 Pd    0.02618   -0.04032   -0.03545
 26 Pd   -0.00106   -0.00203    0.01994
 27 Au    0.05038   -0.00551   -0.02777
 28 Au    0.00341   -0.00147   -0.05018
 29 Pd    0.06059   -0.01905   -0.04770
 30 Pd   -0.01927   -0.00500    0.03058
 31 Pd   -0.03985   -0.01083    0.00344
 32 Pd   -0.00584    0.02381   -0.05350
 33 Pd   -0.04276    0.00685   -0.04327
 34 Au    0.01431    0.05448   -0.09661
 35 Pd    0.02099   -0.01481   -0.05818
 36 Pd   -0.02391   -0.04356    0.06362
 37 Pd    0.03139    0.00468    0.05096
 38 Pd    0.01231   -0.02469    0.02010
 39 Pd    0.05358   -0.02166   -0.01426
 40 Pd    0.02922    0.01961   -0.08111
 41 Au    0.00873   -0.01125   -0.05989
 42 Pd   -0.00436    0.02451    0.03508
 43 Pd   -0.03368    0.02129    0.02234
 44 Pd   -0.00556   -0.02547    0.01276
 45 Pd   -0.00130    0.00216   -0.00372
 46 Pd   -0.00829    0.01785    0.03483
 47 Pd   -0.01367    0.03852   -0.01796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285932    0.007854   10.122076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067980    2.155757   10.089171    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599283    4.015313   10.835691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796404    1.853674   10.801636    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244781    3.661271   11.555374    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480925    1.503569   11.545148    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934331    3.343664   12.477691    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129714    1.106664   12.504872    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723684    2.931295   13.272709    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892301    0.730061   13.279169    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395922    2.569798   14.071483    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610525    0.381039   14.053726    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046799    2.195485   14.963546    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295696   -0.009049   14.921067    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759003    1.844259   15.749502    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576929    4.054574   15.744265    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.534556    1.442405   16.554324    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324019    3.658024   16.551832    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221246    1.083249   17.483964    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987589    3.287760   17.467619    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890394    0.741804   18.198920    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663241    2.934008   18.212600    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555424    0.383518   18.967339    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378400    2.603440   19.058046    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.906441    4.399401    9.962125    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730496    6.549052   10.064089    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146786    8.445893   10.816997    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417943    6.204894   10.709016    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876425    8.080366   11.406594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053699    5.883370   11.534318    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548427    7.708721   12.482557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777815    5.509129   12.474021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.253541    7.306436   13.270919    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503840    5.127931   13.262805    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968162    6.926202   14.064467    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.141224    4.756204   14.103966    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696595    6.608164   14.923946    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864345    4.382136   14.955709    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393249    6.248410   15.736707    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141784    8.434556   15.763019    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086550    5.830018   16.542580    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889281    8.030811   16.551685    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775211    5.474713   17.509579    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609748    7.658911   17.468490    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489193    5.147668   18.195020    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282386    7.319805   18.181111    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167079    4.792045   18.924122    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.909654    6.970623   18.941026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:22:53  -138.246790  -2.35
iter:   2 05:24:08  -138.226778  -2.66  -2.40
iter:   3 05:25:26  -138.185473c -3.21  -2.48
iter:   4 05:26:35  -137.787582  -3.73  -2.43
iter:   5 05:27:54  -137.777338  -4.43  -3.04
iter:   6 05:29:05  -137.774565c -4.54  -3.17
iter:   7 05:30:10  -137.772035c -4.79  -3.29
iter:   8 05:31:14  -137.771564c -4.95  -3.42
iter:   9 05:32:16  -137.771038c -5.32  -3.55
iter:  10 05:33:20  -137.775224c -5.34  -3.66
iter:  11 05:34:22  -137.770708c -5.54  -3.42
iter:  12 05:35:26  -137.770994c -5.97  -3.86
iter:  13 05:36:30  -137.770628c -6.29  -3.95
iter:  14 05:37:38  -137.770739c -6.25  -3.99
iter:  15 05:38:46  -137.770588c -6.31  -4.18c
iter:  16 05:39:46  -137.770780c -6.61  -4.34c
iter:  17 05:40:41  -137.770579c -7.03  -4.16c
iter:  18 05:41:37  -137.770596c -7.18  -4.43c
iter:  19 05:42:32  -137.770516c -7.28  -4.54c
iter:  20 05:43:27  -137.770570c -7.47c -4.58c

Converged after 20 iterations.

Dipole moment: (-153.666277, 0.862510, 0.012226) |e|*Ang

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

Kinetic:       -240.019050
Potential:      +35.924145
External:        +0.000000
XC:             +71.070434
Entropy (-ST):   -2.611681
Local:           -3.440259
--------------------------
Free energy:   -139.076410
Extrapolated:  -137.770570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42705    1.45789
  0   358     -0.41867    1.42416
  0   359     -0.38760    1.28892
  0   360     -0.35465    1.13186

  1   357     -0.36156    1.16565
  1   358     -0.35770    1.14682
  1   359     -0.34027    1.06066
  1   360     -0.32468    0.98277


Fermi level: -0.32812

No gap

Forces in eV/Ang:
  0 Pd    0.01000   -0.01133   -0.00752
  1 Pd   -0.01535    0.02116   -0.00271
  2 Pd    0.01473   -0.00450   -0.00193
  3 Pd   -0.01791   -0.00641    0.01794
  4 Pd    0.01974   -0.01292    0.02643
  5 Pd   -0.00819   -0.00682    0.03622
  6 Au    0.01173   -0.02166    0.03454
  7 Pd   -0.00762    0.00700    0.02426
  8 Pd   -0.03485    0.02146    0.00198
  9 Au   -0.01085    0.03535    0.00535
 10 Pd   -0.02416    0.00359   -0.01031
 11 Pd    0.00745   -0.00337   -0.01848
 12 Pd    0.03164   -0.00296    0.04864
 13 Pd   -0.00066   -0.01736    0.04812
 14 Pd    0.02629   -0.02428   -0.00255
 15 Au    0.01295    0.00266    0.00183
 16 Au   -0.01878   -0.00374   -0.02420
 17 Pd    0.00153    0.01875   -0.00470
 18 Pd   -0.01599    0.00659    0.01204
 19 Pd    0.00271    0.00803   -0.00289
 20 Pd    0.00825   -0.00883   -0.02238
 21 Pd    0.01139    0.00650   -0.00153
 22 Pd    0.00156   -0.01975    0.01270
 23 Au   -0.01518   -0.01477    0.00836
 24 Au   -0.02602    0.00684    0.00912
 25 Pd   -0.00493    0.00543   -0.03230
 26 Pd   -0.00046   -0.00261   -0.00478
 27 Au    0.02631    0.00098    0.01393
 28 Au    0.03001   -0.00968   -0.00745
 29 Pd    0.03725   -0.01241   -0.02002
 30 Pd    0.00091   -0.01977    0.00911
 31 Pd    0.01237    0.01165   -0.00887
 32 Pd   -0.00803    0.00400   -0.00223
 33 Pd   -0.02725    0.01597   -0.01349
 34 Au   -0.00446    0.01202   -0.04696
 35 Pd    0.00409    0.01167   -0.02898
 36 Pd   -0.00846   -0.03828    0.01084
 37 Pd    0.00327    0.02550    0.02367
 38 Pd    0.00781   -0.02945   -0.01536
 39 Pd    0.01574   -0.00479   -0.02303
 40 Pd   -0.01266   -0.00279   -0.01595
 41 Au   -0.00451   -0.00029   -0.01967
 42 Pd   -0.01267    0.01072    0.00056
 43 Pd   -0.02653    0.01628    0.00265
 44 Pd   -0.00594    0.00549    0.00837
 45 Pd   -0.01673   -0.00341   -0.01962
 46 Pd    0.00347    0.01192    0.01378
 47 Pd    0.02352    0.01691   -0.00991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286746    0.006096   10.124786    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066228    2.157651   10.092259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600694    4.014854   10.835113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792655    1.854917   10.804069    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247162    3.659929   11.555256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478709    1.503099   11.545983    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935604    3.343026   12.483514    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128597    1.108716   12.512520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718536    2.934165   13.273420    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891494    0.734146   13.278615    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391460    2.570943   14.069427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610315    0.380327   14.048267    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051160    2.194870   14.972048    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295537   -0.011619   14.929734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763340    1.840531   15.749773    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578393    4.054384   15.745377    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533369    1.441736   16.550986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323755    3.658642   16.551020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219344    1.084252   17.491205    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988235    3.288250   17.471508    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892315    0.740299   18.196679    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665927    2.934223   18.212820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554017    0.382217   18.966977    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375050    2.603283   19.060070    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.904472    4.399802    9.963257    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733366    6.546821   10.061159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146002    8.446004   10.817373    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.423352    6.204081   10.706467    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879406    8.079849   11.397935    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059286    5.882407   11.527613    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547223    7.706068   12.484983    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777877    5.510771   12.473711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.252236    7.306636   13.268324    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500243    5.130370   13.259383    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967931    6.928791   14.054320    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.141369    4.757444   14.098620    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695442    6.603127   14.927637    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865260    4.385035   14.961033    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394638    6.244229   15.735276    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144938    8.433503   15.760146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086720    5.829410   16.537000    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.890127    8.029973   16.546108    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773891    5.475939   17.514995    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606637    7.660804   17.472281    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488484    5.147441   18.196445    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280406    7.319400   18.178842    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166717    4.794653   18.924379    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.909818    6.973949   18.937818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:44:49  -137.795784  -3.24
iter:   2 05:45:44  -137.792937  -3.94  -3.06
iter:   3 05:46:39  -137.837784c -4.25  -3.14
iter:   4 05:47:57  -137.776972c -4.65  -2.83
iter:   5 05:49:17  -137.775481c -5.38  -3.52
iter:   6 05:50:37  -137.775423c -5.56  -3.64
iter:   7 05:51:56  -137.774903c -5.50  -3.75
iter:   8 05:53:16  -137.774877c -5.98  -3.95
iter:   9 05:54:36  -137.774948c -6.27  -4.05c
iter:  10 05:55:56  -137.775077c -6.21  -3.95
iter:  11 05:57:16  -137.774763c -6.62  -4.08c
iter:  12 05:58:36  -137.774880c -6.75  -4.31c
iter:  13 05:59:57  -137.774767c -7.21  -4.44c
iter:  14 06:01:17  -137.774815c -7.27  -4.55c
iter:  15 06:02:38  -137.774756c -7.24  -4.69c
iter:  16 06:03:58  -137.774796c -7.65c -4.71c

Converged after 16 iterations.

Dipole moment: (-153.612740, 1.121944, 0.011322) |e|*Ang

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

Kinetic:       -240.553777
Potential:      +36.372447
External:        +0.000000
XC:             +71.153167
Entropy (-ST):   -2.610356
Local:           -3.441456
--------------------------
Free energy:   -139.079974
Extrapolated:  -137.774796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42926    1.45874
  0   358     -0.42077    1.42457
  0   359     -0.38915    1.28689
  0   360     -0.35785    1.13774

  1   357     -0.36323    1.16405
  1   358     -0.35942    1.14546
  1   359     -0.34193    1.05899
  1   360     -0.32651    0.98195


Fermi level: -0.33012

No gap

Forces in eV/Ang:
  0 Pd    0.00834   -0.00545    0.00508
  1 Pd   -0.01262    0.01469   -0.00072
  2 Pd    0.00801   -0.00236   -0.00451
  3 Pd   -0.00300   -0.00841    0.00499
  4 Pd    0.00673   -0.00294    0.03178
  5 Pd    0.00296   -0.00523    0.03268
  6 Au   -0.00113   -0.00492    0.01833
  7 Pd   -0.01476   -0.01263    0.00676
  8 Pd   -0.00948    0.02026    0.01114
  9 Au   -0.00937    0.00329    0.00767
 10 Pd    0.00555    0.00516    0.00767
 11 Pd    0.01191   -0.00608   -0.00203
 12 Pd   -0.00304    0.00848    0.03103
 13 Pd    0.00341   -0.01457    0.01221
 14 Pd    0.01245    0.00610   -0.00437
 15 Au    0.00413   -0.00230   -0.00152
 16 Au   -0.00797    0.00455    0.00055
 17 Pd    0.00732    0.01064    0.00264
 18 Pd   -0.00757    0.00436   -0.00161
 19 Pd    0.00490    0.00620   -0.00618
 20 Pd   -0.00422    0.00133   -0.02060
 21 Pd   -0.00428    0.00516    0.00280
 22 Pd    0.00531   -0.01724    0.00724
 23 Au   -0.00197   -0.01181    0.00167
 24 Au   -0.01466   -0.00048    0.00092
 25 Pd    0.00479    0.00281   -0.02196
 26 Pd    0.00800    0.00377   -0.00122
 27 Au    0.00414   -0.00480    0.01511
 28 Au    0.01538    0.00443    0.00243
 29 Pd    0.01516   -0.01095   -0.01059
 30 Pd    0.01633   -0.00301    0.00163
 31 Pd    0.01459   -0.00237   -0.01779
 32 Pd   -0.00663    0.00981    0.00980
 33 Pd   -0.00588    0.00040    0.00083
 34 Au   -0.00426    0.00495   -0.01104
 35 Pd   -0.00259   -0.00251   -0.00777
 36 Pd   -0.00469   -0.01014   -0.00203
 37 Pd   -0.00060    0.01244    0.00824
 38 Pd   -0.00134   -0.00644   -0.01471
 39 Pd   -0.00489   -0.00994   -0.01035
 40 Pd   -0.01406    0.00620    0.00610
 41 Au   -0.00880   -0.01089   -0.00803
 42 Pd   -0.00666    0.00473   -0.00797
 43 Pd   -0.01340   -0.00165   -0.00340
 44 Pd   -0.00424    0.01240    0.00983
 45 Pd   -0.00837   -0.00185   -0.02150
 46 Pd    0.00289    0.00478    0.00548
 47 Pd    0.01691    0.00544   -0.00979

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.940    35.939   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.730   130.730   1.3% ||
Hamiltonian:                                22.271     0.103   0.0% |
 Atomic:                                     6.218     5.210   0.1% |
  XC Correction:                             1.008     1.008   0.0% |
 Calculate atomic Hamiltonians:             10.375    10.375   0.1% |
 Communicate:                                0.047     0.047   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.473     5.473   0.1% |
LCAO initialization:                        89.080     0.306   0.0% |
 LCAO eigensolver:                           5.830     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.117     0.117   0.0% |
  Orbital Layouts:                           0.337     0.337   0.0% |
  Potential matrix:                          5.283     5.283   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              81.737    81.737   0.8% |
 Set positions (LCAO WFS):                   1.207     0.263   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.643     0.643   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.636     0.636   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                9811.979   521.821   5.1% |-|
 Davidson:                                7992.282  1391.279  13.7% |----|
  Apply H:                                 853.937   838.174   8.3% |--|
   HMM T:                                   15.763    15.763   0.2% |
  Subspace diag:                          1414.051     0.038   0.0% |
   calc_h_matrix:                         1084.589   220.622   2.2% ||
    Apply H:                               863.967   846.476   8.4% |--|
     HMM T:                                 17.491    17.491   0.2% |
   diagonalize:                             23.683    23.683   0.2% |
   rotate_psi:                             305.741   305.741   3.0% ||
  calc. matrices:                         2999.986  1303.919  12.9% |----|
   Apply H:                               1696.067  1664.449  16.4% |------|
    HMM T:                                  31.617    31.617   0.3% |
  diagonalize:                             760.708   760.708   7.5% |--|
  rotate_psi:                              572.321   572.321   5.6% |-|
 Density:                                  836.097     0.007   0.0% |
  Atomic density matrices:                   1.642     1.642   0.0% |
  Mix:                                     318.498   318.498   3.1% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          515.830   515.823   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              436.122     2.452   0.0% |
  Atomic:                                   63.629    41.201   0.4% |
   XC Correction:                           22.428    22.428   0.2% |
  Calculate atomic Hamiltonians:           256.190   256.190   2.5% ||
  Communicate:                               1.074     1.074   0.0% |
  Poisson:                                   1.397     1.397   0.0% |
  XC 3D grid:                              111.382   111.382   1.1% |
 Orthonormalize:                            25.657     0.003   0.0% |
  calc_s_matrix:                             4.120     4.120   0.0% |
  inverse-cholesky:                          1.027     1.027   0.0% |
  projections:                              14.324    14.324   0.1% |
  rotate_psi_s:                              6.184     6.184   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.010    46.010   0.5% |
-------------------------------------------------------------------
Total:                                             10136.686 100.0%

Memory usage: 1.36 GiB
Date: Fri Mar 24 06:04:22 2023
