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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 05:55:25 2023
Arch:   x86_64
Pid:    48707
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: -10760468.648328

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: 224.70 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Au             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Au             Au             Pd          
                PPd    Pd       Pd                
          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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 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 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 05:59:09  -176.956034
iter:   2 06:00:17  -165.480780  -1.31  -1.21
iter:   3 06:01:25  -158.560927  -1.58  -1.27
iter:   4 06:02:34  -155.983611  -0.58  -1.31
iter:   5 06:03:35  -149.987966  -1.30  -1.58
iter:   6 06:04:38  -141.204295  -2.08  -1.72
iter:   7 06:05:40  -138.717358  -2.26  -1.83
iter:   8 06:06:42  -138.115199  -2.39  -1.90
iter:   9 06:07:44  -138.208826  -2.34  -1.98
iter:  10 06:08:44  -137.785892  -2.65  -2.06
iter:  11 06:09:42  -137.435638  -3.06  -2.17
iter:  12 06:10:43  -137.191145  -2.88  -2.23
iter:  13 06:11:46  -137.104879c -3.16  -2.41
iter:  14 06:12:52  -136.968286c -3.34  -2.42
iter:  15 06:13:53  -136.954390c -3.77  -2.60
iter:  16 06:14:51  -136.919548c -3.91  -2.66
iter:  17 06:15:56  -136.895654c -3.84  -2.76
iter:  18 06:17:01  -136.893067c -4.46  -2.93
iter:  19 06:18:05  -136.892297c -4.65  -2.95
iter:  20 06:19:10  -136.892968c -4.73  -3.00
iter:  21 06:20:14  -136.893551c -5.06  -3.04
iter:  22 06:21:11  -136.898880c -5.14  -3.10
iter:  23 06:22:20  -136.893643c -5.13  -3.07
iter:  24 06:23:37  -136.891909c -4.87  -3.28
iter:  25 06:24:52  -136.891611c -5.96  -3.51
iter:  26 06:26:07  -136.891105c -5.27  -3.58
iter:  27 06:27:23  -136.891335c -5.49  -3.74
iter:  28 06:28:39  -136.891342c -6.17  -3.90
iter:  29 06:29:54  -136.891399c -6.60  -3.92
iter:  30 06:31:09  -136.891481c -6.42  -4.11c
iter:  31 06:32:25  -136.891494c -7.24  -4.22c
iter:  32 06:33:39  -136.891452c -7.11  -4.27c
iter:  33 06:34:55  -136.891371c -7.10  -4.36c
iter:  34 06:36:10  -136.891389c -7.86c -4.50c

Converged after 34 iterations.

Dipole moment: (-155.837513, 2.019111, -0.058596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -224.378435
Potential:      +27.787417
External:        +0.000000
XC:             +64.201943
Entropy (-ST):   -2.514635
Local:           -3.244997
--------------------------
Free energy:   -138.148707
Extrapolated:  -136.891389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.35673    1.50262
  0   355     -0.34695    1.46517
  0   356     -0.32077    1.35661
  0   357     -0.29359    1.23276

  1   354     -0.30861    1.30242
  1   355     -0.29625    1.24530
  1   356     -0.26733    1.10541
  1   357     -0.24367    0.98752


Fermi level: -0.24617

No gap

Forces in eV/Ang:
  0 Pd    0.16663   -0.01206    0.32084
  1 Pd    0.14114   -0.13465    0.34558
  2 Pd   -0.07073   -0.05594   -0.01490
  3 Pd   -0.03514    0.19277   -0.05370
  4 Au   -0.03927    0.03593   -0.61158
  5 Pd   -0.06074    0.19723   -0.28783
  6 Pd   -0.08988    0.01130   -0.22820
  7 Pd   -0.07726    0.02849   -0.06823
  8 Pd    0.26689   -0.10838   -0.05307
  9 Au   -0.12532    0.07944    0.10981
 10 Pd   -0.00516   -0.00261    0.09992
 11 Pd    0.12314    0.16096    0.09447
 12 Pd   -0.18703   -0.04443    0.02223
 13 Pd    0.14762    0.00285   -0.04338
 14 Pd   -0.15461    0.11574    0.05898
 15 Pd    0.00417    0.08206   -0.19638
 16 Au    0.20039    0.10110    0.12012
 17 Pd    0.18483   -0.17635   -0.20332
 18 Pd    0.14382    0.04361    0.22674
 19 Pd    0.09204   -0.17734    0.30141
 20 Pd   -0.03056    0.12746   -0.03613
 21 Pd   -0.09371   -0.00600   -0.00449
 22 Pd   -0.08139    0.08028   -0.20295
 23 Pd    0.00125   -0.06037   -0.24802
 24 Pd    0.04194   -0.17273    0.31908
 25 Pd    0.17131   -0.12390    0.10384
 26 Pd   -0.19186   -0.00398   -0.06009
 27 Pd    0.04165    0.07982   -0.01849
 28 Au   -0.19708    0.15975   -0.88771
 29 Pd   -0.23344    0.04247   -0.31597
 30 Au    0.32373    0.20022   -0.03658
 31 Au   -0.06044   -0.27579   -0.26571
 32 Pd    0.06593   -0.18726    0.08534
 33 Pd    0.18599   -0.13647    0.22128
 34 Pd   -0.24205   -0.05149    0.19372
 35 Pd   -0.12295    0.09904    0.22114
 36 Pd    0.20546    0.02837    0.14753
 37 Au   -0.08313   -0.09439    0.16677
 38 Pd   -0.06378    0.05898   -0.40934
 39 Pd   -0.20630    0.07864   -0.11173
 40 Pd    0.11680   -0.09345   -0.07744
 41 Au   -0.03721   -0.19948    0.12202
 42 Pd    0.04759   -0.09092    0.36978
 43 Pd    0.06191   -0.04525    0.27342
 44 Au   -0.45565   -0.01093    0.34782
 45 Au   -0.08647    0.44248    0.34031
 46 Au    0.23477   -0.19409    0.15244
 47 Pd    0.06036    0.00993   -0.25027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297549   -0.001206   10.032084    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090186    2.185180   10.034558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581034    4.025255   10.817897    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789406    1.851481   10.814016    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276958    3.668001   11.577615    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479626    1.485486   11.609990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964677    3.299098   12.435340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170753    1.102171   12.451337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717202    2.920688   13.272239    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882796    0.740826   13.288527    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382777    2.564825   14.106925    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600421    0.382537   14.106381    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057369    2.194202   14.918543    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295648    0.000285   14.911981    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777460    1.843778   15.741604    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588524    4.039055   15.716068    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505738    1.475874   16.567105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299369    3.646774   16.534761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192861    1.103683   17.397153    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982869    3.280233   17.404621    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892272    0.745628   18.190253    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681142    2.930927   18.193417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579968    0.374469   18.992958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383418    2.559049   18.988451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875452    4.380017   10.031908    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683575    6.583545   10.010384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159293    8.427741   10.813378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387457    6.237476   10.817538    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851550    8.077673   11.550002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052728    5.867300   11.607176    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.596411    7.715279   12.454502    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762808    5.469033   12.431589    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287478    7.310090   13.286081    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504299    5.116525   13.299674    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949460    6.957227   14.116305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166184    4.773635   14.119047    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686990    6.598772   14.931073    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862945    4.387851   14.932997    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376914    6.235392   15.694772    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157849    8.436004   15.724534    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087752    5.853709   16.547348    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.867537    8.041751   16.567295    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773610    5.487521   17.411458    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570229    7.690733   17.401821    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440135    5.129079   18.228649    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272238    7.373065   18.227897    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201956    4.744322   19.028497    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979701    6.963368   18.988226    ( 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 06:37:51  -141.968777  -1.56
iter:   2 06:38:51  -164.029299  -1.45  -1.92
iter:   3 06:39:54  -140.254291  -1.93  -1.58
iter:   4 06:40:50  -137.616598  -2.43  -2.07
iter:   5 06:41:44  -137.374431  -3.01  -2.45
iter:   6 06:42:34  -137.399109c -3.32  -2.52
iter:   7 06:43:38  -137.224515c -3.62  -2.54
iter:   8 06:44:47  -137.203952c -4.20  -2.78
iter:   9 06:45:57  -137.193729c -3.93  -2.88
iter:  10 06:47:07  -137.193135c -4.43  -3.04
iter:  11 06:48:16  -137.189053c -5.02  -3.08
iter:  12 06:49:25  -137.188970c -4.67  -3.16
iter:  13 06:50:34  -137.195708c -4.86  -3.22
iter:  14 06:51:40  -137.187040c -4.89  -3.14
iter:  15 06:52:47  -137.186650c -5.60  -3.49
iter:  16 06:53:58  -137.186506c -5.42  -3.60
iter:  17 06:55:07  -137.186525c -5.57  -3.64
iter:  18 06:56:18  -137.185815c -5.88  -3.69
iter:  19 06:57:27  -137.185948c -6.13  -3.89
iter:  20 06:58:37  -137.185660c -6.40  -3.84
iter:  21 06:59:47  -137.185539c -6.39  -4.02c
iter:  22 07:00:56  -137.185488c -6.58  -4.17c
iter:  23 07:02:06  -137.185510c -7.01  -4.26c
iter:  24 07:03:16  -137.185476c -7.20  -4.28c
iter:  25 07:04:24  -137.185547c -7.11  -4.36c
iter:  26 07:05:23  -137.185522c -7.32  -4.29c
iter:  27 07:06:26  -137.185551c -7.35  -4.44c
iter:  28 07:07:31  -137.185575c -7.68c -4.64c

Converged after 28 iterations.

Dipole moment: (-151.291446, 2.667700, -0.056842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.808468
Potential:      +35.816871
External:        +0.000000
XC:             +65.297375
Entropy (-ST):   -2.511190
Local:           -3.235757
--------------------------
Free energy:   -138.441170
Extrapolated:  -137.185575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36490    1.49853
  0   355     -0.35223    1.44945
  0   356     -0.32715    1.34400
  0   357     -0.30264    1.23174

  1   354     -0.31476    1.28826
  1   355     -0.30207    1.22907
  1   356     -0.27781    1.11144
  1   357     -0.24886    0.96718


Fermi level: -0.25543

No gap

Forces in eV/Ang:
  0 Pd    0.08341    0.01723    0.08924
  1 Pd    0.10214   -0.12413    0.10531
  2 Pd    0.05521   -0.00206   -0.05184
  3 Pd   -0.00867    0.05629   -0.01569
  4 Au   -0.06412    0.05680   -0.30672
  5 Pd   -0.03810    0.05884   -0.18498
  6 Pd   -0.13566    0.04901    0.10528
  7 Pd   -0.04355    0.12579    0.06819
  8 Pd    0.05489   -0.05623    0.00000
  9 Au    0.05897   -0.01248   -0.05255
 10 Pd    0.07305   -0.00870   -0.11028
 11 Pd   -0.01150   -0.06549   -0.05831
 12 Pd   -0.07479    0.02699   -0.02844
 13 Pd    0.02501    0.04341    0.05390
 14 Pd   -0.00025   -0.02172    0.03511
 15 Pd    0.00893    0.02847    0.01765
 16 Au    0.00873   -0.06006   -0.03047
 17 Pd    0.05278    0.09535    0.06028
 18 Pd    0.07522    0.03513    0.16204
 19 Pd    0.03036   -0.06552    0.22757
 20 Pd    0.01946    0.05310   -0.00698
 21 Pd   -0.04763   -0.02192   -0.01235
 22 Pd   -0.07234    0.06504   -0.10462
 23 Pd    0.02445    0.03027   -0.12685
 24 Pd   -0.01314   -0.10392    0.03200
 25 Pd    0.15936   -0.08024    0.06008
 26 Pd   -0.07935   -0.00178    0.00288
 27 Pd   -0.00616   -0.02220   -0.02386
 28 Au   -0.02388    0.02391   -0.35228
 29 Pd   -0.09190    0.04663   -0.15320
 30 Au   -0.18375   -0.03573    0.08152
 31 Au   -0.03179    0.18376    0.15799
 32 Pd    0.08467   -0.04786   -0.05682
 33 Pd    0.03360   -0.06933   -0.08234
 34 Pd    0.08244    0.01962   -0.14020
 35 Pd    0.00743   -0.08050   -0.07818
 36 Pd   -0.03670    0.02405   -0.03987
 37 Au    0.01013   -0.02462   -0.03020
 38 Pd    0.01336    0.02242    0.16307
 39 Pd   -0.07475    0.00225    0.06230
 40 Pd   -0.10805   -0.04766    0.14161
 41 Au    0.04090    0.02275   -0.09012
 42 Pd   -0.01867   -0.08798    0.20693
 43 Pd    0.05980   -0.00148    0.15721
 44 Au    0.06016    0.02942    0.13751
 45 Au   -0.04496   -0.04145    0.15308
 46 Au    0.00907   -0.02160   -0.06127
 47 Pd   -0.02600   -0.01120   -0.10842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312047    0.000560   10.051365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106276    2.166600   10.056437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585844    4.023527   10.811230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787428    1.863388   10.810698    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268161    3.675823   11.524334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473410    1.497820   11.579998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945886    3.305326   12.442046    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163441    1.118145   12.457784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730900    2.911019   13.270837    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886618    0.741416   13.285072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391479    2.563703   14.096222    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602285    0.378867   14.101823    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043375    2.196293   14.915688    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302576    0.005613   14.917356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773342    1.844209   15.747411    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589715    4.044669   15.713013    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.512092    1.471279   16.566594    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310642    3.653649   16.536680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205765    1.109087   17.422754    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988976    3.267617   17.440126    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893819    0.755422   18.188453    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672901    2.928116   18.191803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569064    0.384461   18.974933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386410    2.561116   18.966545    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874970    4.362877   10.044215    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707386    6.570560   10.020399    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.144619    8.427421   10.812138    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387813    6.236900   10.814161    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843450    8.084789   11.483908    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.035438    5.874066   11.580285    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.582734    7.716249   12.463399    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757363    5.483977   12.443682    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299466    7.299349   13.281462    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513282    5.104528   13.295561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953037    6.958239   14.104462    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163834    4.766513   14.115433    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687981    6.602433   14.930149    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861973    4.382377   14.933752    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376845    6.239663   15.703682    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143351    8.438354   15.729118    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077766    5.845471   16.562437    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871501    8.039231   16.559617    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772610    5.474472   17.446273    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579101    7.689358   17.428072    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.435368    5.132351   18.254482    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264513    7.379747   18.255416    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.209260    4.736578   19.025113    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978151    6.962276   18.968491    ( 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 07:09:00  -139.447426  -1.91
iter:   2 07:10:04  -138.906089  -2.07  -2.07
iter:   3 07:11:07  -137.833614  -2.76  -2.24
iter:   4 07:12:11  -137.605438  -3.24  -2.37
iter:   5 07:13:13  -137.323302  -3.87  -2.47
iter:   6 07:14:13  -137.308379c -3.93  -2.89
iter:   7 07:15:17  -137.302191c -4.37  -2.97
iter:   8 07:16:23  -137.296013c -4.35  -3.08
iter:   9 07:17:27  -137.294749c -4.83  -3.23
iter:  10 07:18:33  -137.294919c -4.84  -3.34
iter:  11 07:19:39  -137.296092c -5.14  -3.43
iter:  12 07:20:41  -137.293338c -5.56  -3.43
iter:  13 07:21:43  -137.293273c -5.71  -3.68
iter:  14 07:22:49  -137.293175c -5.89  -3.83
iter:  15 07:23:55  -137.293257c -5.86  -3.92
iter:  16 07:25:00  -137.293059c -6.40  -4.05c
iter:  17 07:26:14  -137.293074c -6.43  -4.16c
iter:  18 07:27:30  -137.293053c -6.70  -4.11c
iter:  19 07:28:47  -137.292878c -6.81  -4.12c
iter:  20 07:29:57  -137.292843c -7.03  -4.41c
iter:  21 07:31:01  -137.292863c -7.41c -4.50c

Converged after 21 iterations.

Dipole moment: (-150.337403, 2.723349, -0.055461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.059468
Potential:      +38.371612
External:        +0.000000
XC:             +65.900100
Entropy (-ST):   -2.500618
Local:           -3.254797
--------------------------
Free energy:   -138.543172
Extrapolated:  -137.292863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37210    1.49082
  0   355     -0.36146    1.44938
  0   356     -0.33461    1.33608
  0   357     -0.31360    1.23988

  1   354     -0.32467    1.29129
  1   355     -0.30847    1.21556
  1   356     -0.28750    1.11361
  1   357     -0.25409    0.94712


Fermi level: -0.26467

No gap

Forces in eV/Ang:
  0 Pd    0.00057   -0.00088    0.03537
  1 Pd    0.06333   -0.07481   -0.01383
  2 Pd   -0.04265    0.04886   -0.02642
  3 Pd    0.00423   -0.00435    0.02372
  4 Au    0.00168    0.00585   -0.17240
  5 Pd   -0.00907   -0.04856   -0.10012
  6 Pd   -0.02856    0.08114    0.12940
  7 Pd   -0.05091    0.00786    0.08915
  8 Pd   -0.05257    0.02609   -0.00248
  9 Au    0.04730   -0.02228   -0.05574
 10 Pd    0.00380   -0.00048   -0.08353
 11 Pd   -0.03272   -0.04195   -0.10751
 12 Pd    0.05715    0.01757    0.06282
 13 Pd   -0.02543   -0.01366    0.04900
 14 Pd    0.00534   -0.03216   -0.02695
 15 Pd    0.02716    0.00434    0.08351
 16 Au    0.01585   -0.01530   -0.13135
 17 Pd   -0.03944    0.04669    0.03285
 18 Pd    0.01063    0.01969    0.08148
 19 Pd    0.00642    0.01666    0.06653
 20 Pd    0.01877   -0.06448    0.02423
 21 Pd    0.04523    0.00845   -0.00016
 22 Pd   -0.04769    0.03031   -0.02186
 23 Pd    0.00106    0.03699   -0.02670
 24 Pd    0.00502   -0.00494    0.03660
 25 Pd    0.09728   -0.06632    0.02822
 26 Pd    0.00963   -0.00072    0.03230
 27 Pd   -0.05317    0.01716   -0.01522
 28 Au    0.00332    0.00310   -0.18507
 29 Pd    0.04544    0.01090   -0.08426
 30 Au   -0.08114    0.00967    0.05384
 31 Au   -0.04351    0.06388    0.05658
 32 Pd   -0.03551    0.03170   -0.02615
 33 Pd   -0.01198    0.01527   -0.08248
 34 Pd    0.04537    0.01418   -0.09464
 35 Pd    0.03111   -0.01890   -0.09191
 36 Pd   -0.02208   -0.01957    0.06101
 37 Au   -0.00485    0.01088    0.07466
 38 Pd   -0.00220   -0.00020    0.15957
 39 Pd    0.03988   -0.02880    0.06253
 40 Pd   -0.00704    0.01499   -0.01599
 41 Au    0.01070   -0.03040   -0.11715
 42 Pd   -0.02790   -0.02511    0.04087
 43 Pd   -0.01354    0.00810    0.06414
 44 Au    0.09259   -0.00235    0.06781
 45 Au    0.01274   -0.07196    0.11158
 46 Au   -0.03933    0.01564    0.01399
 47 Pd   -0.03593    0.02710   -0.01374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319875    0.000870   10.068592    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123867    2.146469   10.067458    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579957    4.029512   10.804586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786827    1.869943   10.812310    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264674    3.680063   11.469564    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468870    1.497844   11.549568    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933433    3.320116   12.460687    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151865    1.125485   12.472650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731872    2.909883   13.269140    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893275    0.739448   13.277017    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395086    2.563190   14.081184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599850    0.373630   14.085231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044227    2.199039   14.924606    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303441    0.005473   14.926090    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770306    1.841234   15.746276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594353    4.048600   15.721650    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.519867    1.468860   16.548201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311489    3.660516   16.539248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214209    1.114694   17.447830    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993554    3.262927   17.467603    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896767    0.751034   18.190955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675424    2.928311   18.191134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556635    0.393894   18.962033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387659    2.566572   18.950827    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876212    4.353344   10.059114    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733382    6.553887   10.029884    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.137897    8.427135   10.815702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380460    6.240544   10.810347    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.838030    8.090263   11.418374    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032609    5.878799   11.552951    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.570449    7.721158   12.474233    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.747843    5.494818   12.452546    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299337    7.297472   13.277134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.517525    5.100476   13.284905    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957512    6.959973   14.088766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165851    4.762611   14.103512    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688128    6.601188   14.941410    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.859604    4.380629   14.947993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375500    6.242067   15.724926    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141089    8.436006   15.738584    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074926    5.843381   16.564185    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873977    8.030614   16.540864    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768725    5.464578   17.470638    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581154    7.689408   17.451450    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440787    5.132990   18.279418    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.262369    7.377959   18.287523    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.209477    4.733212   19.028391    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973039    6.966178   18.955492    ( 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 07:32:27  -138.878400  -2.05
iter:   2 07:33:20  -139.603112  -2.16  -2.13
iter:   3 07:34:12  -138.659540  -2.62  -2.17
iter:   4 07:35:07  -137.414333  -3.27  -2.20
iter:   5 07:36:03  -137.372075  -4.04  -2.83
iter:   6 07:36:52  -137.364311c -4.03  -2.96
iter:   7 07:37:54  -137.356063c -4.39  -3.02
iter:   8 07:39:08  -137.352846c -4.61  -3.19
iter:   9 07:40:44  -137.351103c -4.97  -3.29
iter:  10 07:41:58  -137.357771c -4.98  -3.42
iter:  11 07:43:11  -137.350022c -5.17  -3.26
iter:  12 07:44:25  -137.349785c -5.70  -3.62
iter:  13 07:45:39  -137.349756c -5.86  -3.75
iter:  14 07:46:52  -137.349735c -5.82  -3.87
iter:  15 07:48:06  -137.349785c -6.07  -4.04c
iter:  16 07:49:20  -137.349710c -6.58  -4.10c
iter:  17 07:50:34  -137.349664c -6.86  -4.10c
iter:  18 07:51:48  -137.349661c -6.96  -4.17c
iter:  19 07:53:01  -137.349532c -6.75  -4.22c
iter:  20 07:54:15  -137.349521c -7.01  -4.31c
iter:  21 07:55:29  -137.349534c -7.26  -4.40c
iter:  22 07:56:43  -137.349584c -7.19  -4.56c
iter:  23 07:57:55  -137.349587c -7.61c -4.86c

Converged after 23 iterations.

Dipole moment: (-150.168912, 2.692240, -0.052088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.491088
Potential:      +41.144734
External:        +0.000000
XC:             +66.484566
Entropy (-ST):   -2.486805
Local:           -3.244396
--------------------------
Free energy:   -138.592990
Extrapolated:  -137.349587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38154    1.48657
  0   355     -0.37254    1.45149
  0   356     -0.34303    1.32661
  0   357     -0.32650    1.25089

  1   354     -0.33549    1.29250
  1   355     -0.31794    1.21036
  1   356     -0.29834    1.11503
  1   357     -0.25995    0.92375


Fermi level: -0.27523

No gap

Forces in eV/Ang:
  0 Pd   -0.03972   -0.00557   -0.02099
  1 Pd    0.02031   -0.00458   -0.02257
  2 Pd   -0.03593   -0.00963    0.00422
  3 Pd    0.01127   -0.00890    0.01829
  4 Au    0.03576   -0.03799   -0.04376
  5 Pd   -0.00021   -0.01897   -0.02395
  6 Pd   -0.00926    0.00084    0.05076
  7 Pd    0.00841    0.00811    0.05289
  8 Pd   -0.04594    0.06700    0.01471
  9 Au   -0.01875   -0.01553   -0.01280
 10 Pd   -0.02553    0.04525   -0.06870
 11 Pd   -0.03385    0.00076   -0.09425
 12 Pd    0.04257   -0.02341    0.07893
 13 Pd   -0.00352   -0.03998    0.04995
 14 Pd    0.03905   -0.03253   -0.02040
 15 Pd    0.02625   -0.00589    0.03242
 16 Au   -0.02255   -0.01885   -0.07202
 17 Pd   -0.02729    0.01562   -0.02405
 18 Pd   -0.02036   -0.03069    0.01180
 19 Pd   -0.01415    0.03754    0.00317
 20 Pd    0.01339   -0.06753    0.01299
 21 Pd    0.06621   -0.00177   -0.00915
 22 Pd   -0.00170    0.00508   -0.03016
 23 Pd   -0.02512   -0.00763    0.02630
 24 Pd   -0.00824    0.03398   -0.00402
 25 Pd   -0.00135   -0.00586   -0.02384
 26 Pd    0.03359   -0.01992    0.02058
 27 Pd    0.00889    0.01811    0.00360
 28 Au    0.05531   -0.04796   -0.06223
 29 Pd    0.03729   -0.00034   -0.02242
 30 Au   -0.04117   -0.01638    0.02770
 31 Au   -0.00399    0.03053    0.03938
 32 Pd   -0.05482    0.02738    0.04567
 33 Pd   -0.01699    0.03429   -0.00269
 34 Pd   -0.01941    0.00224   -0.07456
 35 Pd   -0.03608    0.04026   -0.05032
 36 Pd    0.02467   -0.04991    0.03962
 37 Au    0.03637    0.03859    0.07368
 38 Pd    0.01500   -0.01268    0.05294
 39 Pd    0.03755   -0.04177    0.02012
 40 Pd   -0.01210    0.02679   -0.04616
 41 Au    0.01917    0.01043   -0.03566
 42 Pd    0.01681    0.02419   -0.00857
 43 Pd   -0.03511    0.01363    0.02125
 44 Au    0.02957    0.02384    0.01912
 45 Au    0.00232   -0.04037    0.03966
 46 Au   -0.01964    0.03595    0.04669
 47 Pd   -0.00980    0.02507    0.03000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318516    0.000390   10.072740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132762    2.138822   10.070448    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574338    4.029161   10.802830    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787864    1.872154   10.814544    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267475    3.676993   11.443645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466923    1.497370   11.535291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926896    3.324238   12.471784    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149373    1.130259   12.483570    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728344    2.917082   13.270430    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892393    0.737219   13.273397    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393556    2.568968   14.067650    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595344    0.372523   14.068726    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047853    2.196667   14.936749    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304397    0.000795   14.935219    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773963    1.836587   15.744192    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599018    4.049577   15.726973    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.519828    1.465480   16.534852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309915    3.664534   16.536347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215306    1.112603   17.458625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993654    3.264887   17.479208    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899313    0.742635   18.192910    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683523    2.927743   18.189551    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552140    0.398075   18.952438    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384961    2.566849   18.947555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875420    4.353218   10.064129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742258    6.547556   10.030276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.138594    8.424364   10.818913    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380209    6.243864   10.809530    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.842734    8.086336   11.385369    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034205    5.880740   11.539873    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561341    7.720636   12.481313    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744419    5.502472   12.460615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293684    7.298898   13.281911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.517767    5.102317   13.282258    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955761    6.960650   14.074389    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160875    4.766471   14.094300    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692074    6.594796   14.949360    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863622    4.384475   14.961391    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377049    6.241581   15.736719    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143264    8.430416   15.743625    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071706    5.845228   16.560143    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877486    8.029347   16.531379    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770118    5.463788   17.480082    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578194    7.690953   17.463335    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.444193    5.136701   18.291481    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261021    7.374107   18.304069    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.208402    4.735827   19.035262    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970578    6.970249   18.953570    ( 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 07:59:28  -137.639640  -2.59
iter:   2 08:00:34  -137.769101  -2.89  -2.51
iter:   3 08:01:41  -137.705069c -3.33  -2.51
iter:   4 08:02:47  -137.378218  -3.89  -2.48
iter:   5 08:03:51  -137.372959c -4.66  -3.17
iter:   6 08:05:08  -137.370569c -4.61  -3.28
iter:   7 08:06:25  -137.369007c -5.09  -3.42
iter:   8 08:07:41  -137.368837c -5.39  -3.53
iter:   9 08:08:57  -137.368345c -5.40  -3.62
iter:  10 08:10:13  -137.371550c -5.47  -3.77
iter:  11 08:11:29  -137.368242c -5.80  -3.47
iter:  12 08:12:46  -137.368106c -6.32  -3.98
iter:  13 08:14:04  -137.368166c -6.29  -4.06c
iter:  14 08:15:21  -137.368102c -6.47  -4.20c
iter:  15 08:16:39  -137.368113c -6.69  -4.33c
iter:  16 08:17:57  -137.368065c -6.75  -4.40c
iter:  17 08:19:14  -137.368089c -7.16  -4.29c
iter:  18 08:20:30  -137.368034c -7.30  -4.40c
iter:  19 08:21:48  -137.367994c -7.41c -4.71c

Converged after 19 iterations.

Dipole moment: (-150.680494, 2.710003, -0.050709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.229948
Potential:      +42.536227
External:        +0.000000
XC:             +66.808886
Entropy (-ST):   -2.481232
Local:           -3.242543
--------------------------
Free energy:   -138.608610
Extrapolated:  -137.367994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38600    1.48480
  0   355     -0.37735    1.45100
  0   356     -0.34755    1.32480
  0   357     -0.33212    1.25414

  1   354     -0.33898    1.28593
  1   355     -0.32383    1.21496
  1   356     -0.30320    1.11472
  1   357     -0.26294    0.91414


Fermi level: -0.28015

No gap

Forces in eV/Ang:
  0 Pd   -0.02528   -0.00323    0.00258
  1 Pd    0.00605    0.00191   -0.01452
  2 Pd   -0.00973   -0.00403    0.03037
  3 Pd    0.00001   -0.01753    0.03098
  4 Au    0.01016   -0.01171    0.00238
  5 Pd    0.00892   -0.00911    0.01160
  6 Pd    0.02375   -0.00791    0.02314
  7 Pd    0.00841   -0.03232    0.00494
  8 Pd   -0.04766    0.04260    0.01116
  9 Au   -0.01730   -0.00012   -0.00709
 10 Pd   -0.01470    0.01484   -0.02160
 11 Pd   -0.02058    0.01584   -0.05259
 12 Pd    0.02145   -0.00264    0.05580
 13 Pd   -0.01621   -0.01165    0.01571
 14 Pd    0.01120   -0.00312   -0.00929
 15 Pd    0.02282   -0.01713    0.01657
 16 Au    0.01078    0.00923   -0.04197
 17 Pd   -0.00877   -0.02323   -0.00473
 18 Pd   -0.02912   -0.02140   -0.01083
 19 Pd   -0.00449    0.01331   -0.01858
 20 Pd   -0.00443   -0.01281   -0.01655
 21 Pd    0.02572    0.00111   -0.02489
 22 Pd    0.01920   -0.00669   -0.01311
 23 Pd   -0.01313   -0.01769    0.00410
 24 Pd   -0.00876    0.03390    0.01009
 25 Pd   -0.01424   -0.00282   -0.03376
 26 Pd    0.01459   -0.00469    0.02390
 27 Pd    0.01374    0.00406    0.03080
 28 Au    0.02708   -0.01814   -0.01169
 29 Pd    0.01397   -0.01365    0.00798
 30 Au    0.03060    0.00488   -0.01436
 31 Au    0.00273   -0.02793   -0.00777
 32 Pd   -0.04948    0.03000    0.02326
 33 Pd   -0.01248    0.02739   -0.00887
 34 Pd   -0.02315    0.00438   -0.02151
 35 Pd   -0.00082    0.01545   -0.01339
 36 Pd    0.01705   -0.00865    0.02462
 37 Au   -0.00958    0.01196    0.03495
 38 Pd    0.00270   -0.00983    0.02266
 39 Pd    0.03132   -0.01915    0.00822
 40 Pd    0.01202    0.01855   -0.01851
 41 Au    0.00313   -0.01767   -0.02670
 42 Pd    0.00977    0.03451   -0.01159
 43 Pd   -0.02029    0.01130    0.00277
 44 Au    0.00192    0.00927    0.00124
 45 Au   -0.00702   -0.00535    0.00323
 46 Au   -0.00754    0.01764    0.02134
 47 Pd    0.01492    0.00747    0.01507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315392   -0.000014   10.074483    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136140    2.136614   10.069781    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572277    4.028545   10.806143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788036    1.870621   10.819056    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268980    3.675171   11.436480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467447    1.496412   11.532583    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927727    3.324395   12.478065    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149688    1.127865   12.487063    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721536    2.923933   13.272216    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890363    0.736609   13.271267    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391799    2.572120   14.061058    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591512    0.373871   14.057748    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051008    2.196018   14.946559    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302568   -0.001442   14.939661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776297    1.834982   15.742745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603116    4.047674   15.730507    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521239    1.465519   16.526163    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308727    3.663043   16.535605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212142    1.109535   17.460553    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993259    3.266672   17.480724    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899415    0.739481   18.191078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688367    2.927612   18.185805    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553260    0.398509   18.947966    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382809    2.564783   18.946586    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873970    4.357029   10.066645    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.743320    6.545309   10.026244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140187    8.423135   10.822825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381939    6.244919   10.813302    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847255    8.083188   11.374595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.035825    5.879653   11.537176    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562038    7.720836   12.481502    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743853    5.501806   12.462537    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286471    7.302924   13.285595    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.516327    5.105912   13.279844    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952980    6.961538   14.067378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159798    4.768738   14.089913    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694849    6.592444   14.953984    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863309    4.386748   14.968616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377862    6.240304   15.743567    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147437    8.426659   15.746279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071796    5.847785   16.557870    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878961    8.026968   16.525116    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771572    5.467628   17.481898    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575266    7.692796   17.467261    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.445770    5.138948   18.295068    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259502    7.372113   18.308985    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.207149    4.738655   19.039071    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971838    6.972024   18.954485    ( 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 08:23:39  -137.394836  -3.15
iter:   2 08:24:56  -137.384713  -3.93  -3.11
iter:   3 08:26:12  -137.406448c -4.35  -3.22
iter:   4 08:27:29  -137.376701c -4.70  -2.96
iter:   5 08:28:45  -137.373863c -5.24  -3.41
iter:   6 08:30:02  -137.373819c -5.40  -3.58
iter:   7 08:31:19  -137.373791c -5.49  -3.71
iter:   8 08:32:39  -137.373789c -5.83  -3.86
iter:   9 08:33:46  -137.373878c -6.20  -3.98
iter:  10 08:34:51  -137.374143c -6.08  -3.97
iter:  11 08:35:57  -137.373492c -6.38  -3.86
iter:  12 08:37:02  -137.373567c -6.62  -4.18c
iter:  13 08:38:08  -137.373514c -7.09  -4.34c
iter:  14 08:39:14  -137.373512c -7.15  -4.43c
iter:  15 08:40:17  -137.373532c -7.17  -4.57c
iter:  16 08:41:24  -137.373545c -7.42c -4.60c

Converged after 16 iterations.

Dipole moment: (-150.892609, 2.664820, -0.049595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.661161
Potential:      +42.899755
External:        +0.000000
XC:             +66.871575
Entropy (-ST):   -2.479957
Local:           -3.243736
--------------------------
Free energy:   -138.613524
Extrapolated:  -137.373545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38743    1.48452
  0   355     -0.37914    1.45218
  0   356     -0.34917    1.32530
  0   357     -0.33415    1.25662

  1   354     -0.33970    1.28235
  1   355     -0.32602    1.21825
  1   356     -0.30459    1.11419
  1   357     -0.26407    0.91233


Fermi level: -0.28165

No gap

Forces in eV/Ang:
  0 Pd   -0.00375   -0.00135   -0.01144
  1 Pd    0.00503    0.00076   -0.00526
  2 Pd   -0.00228   -0.00457    0.01298
  3 Pd   -0.00063   -0.00327    0.00534
  4 Au    0.01039   -0.01060    0.01687
  5 Pd    0.00020    0.00447    0.01168
  6 Pd   -0.00134   -0.01354    0.00397
  7 Pd    0.00619    0.00200    0.00250
  8 Pd   -0.01715    0.01501    0.01606
  9 Au   -0.00911   -0.00118    0.01230
 10 Pd    0.00436    0.00814   -0.02018
 11 Pd   -0.00738    0.00673   -0.03385
 12 Pd   -0.00606   -0.00889    0.01331
 13 Pd   -0.00504    0.00112   -0.00418
 14 Pd    0.00591   -0.00173   -0.00717
 15 Pd    0.00993    0.00298   -0.00601
 16 Au   -0.00398   -0.00315   -0.01692
 17 Pd    0.01050   -0.00593    0.00449
 18 Pd   -0.01027   -0.01871   -0.00530
 19 Pd   -0.00285    0.00314   -0.00136
 20 Pd   -0.00237   -0.00050   -0.01989
 21 Pd    0.00435    0.00316   -0.02055
 22 Pd    0.01141   -0.00436   -0.01802
 23 Pd   -0.00964   -0.01266   -0.00402
 24 Pd   -0.00554    0.00921    0.00059
 25 Pd   -0.00177   -0.00960   -0.02847
 26 Pd    0.00525   -0.00548   -0.00106
 27 Pd    0.00680   -0.00059    0.00865
 28 Au    0.00859   -0.00968    0.00410
 29 Pd    0.00090   -0.00421    0.01166
 30 Au   -0.00054   -0.00487   -0.01151
 31 Au    0.00663    0.00125   -0.00570
 32 Pd   -0.01312    0.00836    0.02693
 33 Pd   -0.00174    0.00654    0.01193
 34 Pd   -0.00937   -0.00010   -0.02084
 35 Pd   -0.00705    0.00229    0.00104
 36 Pd    0.00963    0.00234   -0.01199
 37 Au   -0.00663    0.01104    0.00925
 38 Pd    0.00305   -0.00897    0.00271
 39 Pd    0.00239   -0.00529    0.00020
 40 Pd   -0.00289    0.00342    0.00732
 41 Au    0.00254    0.00472   -0.01010
 42 Pd    0.01413    0.01484    0.00158
 43 Pd   -0.00609    0.00600    0.00428
 44 Au   -0.01122   -0.00518    0.00391
 45 Au    0.00109    0.01543   -0.00282
 46 Au    0.00106    0.00095   -0.00382
 47 Pd    0.01481    0.01216   -0.00089

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.223    27.223   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    131.631   131.631   1.3% ||
Hamiltonian:                                23.817     0.085   0.0% |
 Atomic:                                     5.750     4.393   0.0% |
  XC Correction:                             1.357     1.357   0.0% |
 Calculate atomic Hamiltonians:             12.936    12.936   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.969     4.969   0.0% |
LCAO initialization:                       118.157     0.323   0.0% |
 LCAO eigensolver:                           6.266     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.402     0.402   0.0% |
  Potential matrix:                          5.729     5.729   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             110.342   110.342   1.1% |
 Set positions (LCAO WFS):                   1.226     0.276   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.650     0.650   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                9643.862   199.602   2.0% ||
 Davidson:                                8223.403  1562.486  15.6% |-----|
  Apply H:                                 837.811   823.103   8.2% |--|
   HMM T:                                   14.708    14.708   0.1% |
  Subspace diag:                          1461.866     0.036   0.0% |
   calc_h_matrix:                         1095.766   236.874   2.4% ||
    Apply H:                               858.892   843.312   8.4% |--|
     HMM T:                                 15.580    15.580   0.2% |
   diagonalize:                             47.243    47.243   0.5% |
   rotate_psi:                             318.821   318.821   3.2% ||
  calc. matrices:                         3043.771  1403.344  14.0% |-----|
   Apply H:                               1640.427  1611.393  16.1% |-----|
    HMM T:                                  29.034    29.034   0.3% |
  diagonalize:                             702.027   702.027   7.0% |--|
  rotate_psi:                              615.442   615.442   6.2% |-|
 Density:                                  754.365     0.007   0.0% |
  Atomic density matrices:                   1.750     1.750   0.0% |
  Mix:                                     292.895   292.895   2.9% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          459.552   459.546   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              425.838     2.104   0.0% |
  Atomic:                                   62.992    35.183   0.4% |
   XC Correction:                           27.809    27.809   0.3% |
  Calculate atomic Hamiltonians:           235.519   235.519   2.4% ||
  Communicate:                               0.745     0.745   0.0% |
  Poisson:                                   1.043     1.043   0.0% |
  XC 3D grid:                              123.434   123.434   1.2% |
 Orthonormalize:                            40.655     0.003   0.0% |
  calc_s_matrix:                             5.939     5.939   0.1% |
  inverse-cholesky:                          0.742     0.742   0.0% |
  projections:                              21.537    21.537   0.2% |
  rotate_psi_s:                             12.434    12.434   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.020    46.020   0.5% |
-------------------------------------------------------------------
Total:                                              9991.419 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 08:41:57 2023
