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

User:   lacmarco@node057.cluster
Date:   Thu Mar 23 02:04:00 2023
Arch:   x86_64
Pid:    85284
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 ...

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

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

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: 223.07 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

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

Positions:
   0 Au     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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     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 Au    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 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 Pd     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 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 02:08:01  -178.834475
iter:   2 02:09:24  -166.505423  -1.28  -1.20
iter:   3 02:10:50  -167.894642  -1.49  -1.27
iter:   4 02:12:14  -180.517413  -1.04  -1.27
iter:   5 02:13:38  -157.297213  -0.70  -1.28
iter:   6 02:15:03  -146.500648  -1.66  -1.65
iter:   7 02:16:27  -140.903017  -1.76  -1.76
iter:   8 02:17:50  -139.817856  -2.35  -1.80
iter:   9 02:19:16  -139.598494  -2.09  -1.90
iter:  10 02:20:47  -138.084258  -2.50  -1.98
iter:  11 02:21:58  -137.922903  -3.01  -2.12
iter:  12 02:23:03  -137.768642c -3.05  -2.17
iter:  13 02:24:36  -137.649652c -2.86  -2.24
iter:  14 02:26:09  -137.638244c -3.22  -2.37
iter:  15 02:27:40  -137.739545c -3.58  -2.46
iter:  16 02:29:13  -137.683792c -3.77  -2.41
iter:  17 02:31:12  -137.593351c -3.77  -2.48
iter:  18 02:32:46  -137.579709c -3.81  -2.62
iter:  19 02:34:00  -137.572405c -4.10  -2.73
iter:  20 02:35:07  -137.569279c -4.36  -2.80
iter:  21 02:36:13  -137.571712c -4.60  -2.88
iter:  22 02:37:20  -137.590286c -4.55  -2.93
iter:  23 02:38:38  -137.565018c -4.38  -2.88
iter:  24 02:40:14  -137.563106c -4.89  -3.12
iter:  25 02:41:54  -137.561683c -4.92  -3.21
iter:  26 02:43:33  -137.560917c -5.35  -3.34
iter:  27 02:45:11  -137.560309c -5.38  -3.44
iter:  28 02:47:03  -137.561490c -5.48  -3.47
iter:  29 02:48:55  -137.558715c -5.59  -3.49
iter:  30 02:50:27  -137.558459c -5.58  -3.71
iter:  31 02:52:15  -137.558334c -6.42  -3.97
iter:  32 02:53:46  -137.558283c -6.40  -4.05c
iter:  33 02:55:17  -137.558136c -6.61  -4.28c
iter:  34 02:56:48  -137.558376c -6.93  -4.31c
iter:  35 02:58:19  -137.558174c -7.50c -4.26c

Converged after 35 iterations.

Dipole moment: (-157.507582, -0.149483, -0.022684) |e|*Ang

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

Kinetic:       -230.909180
Potential:      +31.200400
External:        +0.000000
XC:             +66.651375
Entropy (-ST):   -2.560264
Local:           -3.220637
--------------------------
Free energy:   -138.838306
Extrapolated:  -137.558174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43943    1.53970
  0   355     -0.42485    1.48599
  0   356     -0.39762    1.37538
  0   357     -0.34980    1.15431

  1   354     -0.38067    1.30035
  1   355     -0.35825    1.19527
  1   356     -0.34591    1.13526
  1   357     -0.33608    1.08676


Fermi level: -0.31869

No gap

Forces in eV/Ang:
  0 Au    0.02723   -0.01276   -0.28509
  1 Pd    0.17498    0.09623    0.29685
  2 Au    0.18055   -0.28723   -0.30423
  3 Pd   -0.15603    0.08258    0.02455
  4 Pd    0.04824    0.19327   -0.20947
  5 Pd   -0.10973    0.22355   -0.34110
  6 Pd    0.00890    0.16480   -0.05566
  7 Au    0.06869    0.17401    0.09578
  8 Pd   -0.01125    0.13070    0.00883
  9 Pd   -0.18002    0.14742   -0.06925
 10 Pd   -0.02051    0.14067    0.02906
 11 Au    0.37224    0.16342    0.13264
 12 Pd   -0.00976    0.01736   -0.06016
 13 Pd    0.12879   -0.10523    0.13206
 14 Au   -0.20191    0.19408    0.14012
 15 Pd   -0.10663    0.21701   -0.07568
 16 Pd    0.23101   -0.04587    0.11426
 17 Au   -0.04862   -0.16537   -0.11914
 18 Pd    0.09016   -0.20712    0.23172
 19 Pd    0.20279   -0.03244    0.30786
 20 Pd   -0.20839   -0.07376   -0.04575
 21 Pd   -0.00542    0.20638   -0.01375
 22 Au    0.02195    0.00711    0.05905
 23 Pd   -0.07178   -0.03165   -0.21966
 24 Pd   -0.13029   -0.12694    0.37839
 25 Au    0.00237   -0.01330   -0.24543
 26 Pd    0.09232   -0.07443   -0.00739
 27 Pd    0.29059   -0.10320    0.13290
 28 Au   -0.23980    0.15600   -0.90012
 29 Pd   -0.24168   -0.17681   -0.34618
 30 Pd    0.08866   -0.12103    0.20726
 31 Pd   -0.11934   -0.20285    0.11154
 32 Pd   -0.06790   -0.19947    0.08857
 33 Pd    0.13364    0.03583    0.24596
 34 Au   -0.24327   -0.32072    0.26638
 35 Pd   -0.04039   -0.04391   -0.07594
 36 Pd    0.24294   -0.19784    0.06897
 37 Pd   -0.00065   -0.00358   -0.07457
 38 Pd   -0.13359    0.20084   -0.08924
 39 Pd   -0.28244   -0.03028    0.10654
 40 Pd    0.19093    0.11676    0.05936
 41 Pd    0.04420   -0.28074    0.26978
 42 Pd    0.08293   -0.04927    0.18484
 43 Pd    0.16939   -0.13652    0.18024
 44 Pd   -0.26364    0.09244   -0.06296
 45 Pd   -0.02647    0.16786   -0.14958
 46 Au    0.08095    0.10379    0.23405
 47 Pd   -0.04901    0.00466   -0.35422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283609   -0.001276    9.971491    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093570    2.208268   10.029685    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606162    4.002126   10.788964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777317    1.840462   10.821842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285710    3.683735   11.617826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474727    1.488118   11.604663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974555    3.314447   12.452594    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185348    1.116723   12.467738    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689388    2.944597   13.278430    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877325    0.747623   13.270621    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381241    2.579153   14.099839    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625330    0.382783   14.110198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075096    2.200381   14.910304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293765   -0.010523   14.929526    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772729    1.851612   15.749718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577443    4.052550   15.728139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508801    1.461177   16.566519    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276024    3.647871   16.543179    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187495    1.078611   17.397652    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993944    3.294724   17.405266    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874489    0.725506   18.189291    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689971    2.952165   18.192492    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590302    0.367152   19.019158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376115    2.561921   18.991287    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858229    4.384596   10.037839    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666682    6.594605    9.975457    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187711    8.420696   10.818647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.412352    6.219174   10.832677    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847278    8.077299   11.548762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051904    5.845373   11.604155    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572904    7.683154   12.478886    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756917    5.476327   12.469314    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274096    7.308870   13.286403    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499064    5.133755   13.302143    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949338    6.930304   14.123571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174440    4.759339   14.089339    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690739    6.576151   14.923216    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871193    4.396933   14.908863    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369934    6.249578   15.726782    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150235    8.425111   15.746361    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095165    5.874729   16.561029    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875678    8.033624   16.582071    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777144    5.491686   17.392964    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580976    7.681605   17.392503    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459335    5.139416   18.187571    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278239    7.345603   18.178909    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186574    4.774110   19.036658    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968764    6.962842   18.977830    ( 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 03:00:37  -142.869438  -1.52
iter:   2 03:02:09  -165.520147  -1.49  -1.92
iter:   3 03:03:25  -140.320231  -2.06  -1.57
iter:   4 03:04:52  -138.168230  -2.41  -2.10
iter:   5 03:06:35  -137.960945  -3.14  -2.44
iter:   6 03:08:03  -137.983606c -3.24  -2.58
iter:   7 03:09:32  -137.913219c -3.62  -2.55
iter:   8 03:10:58  -137.829928c -3.66  -2.65
iter:   9 03:12:26  -137.823870c -4.08  -2.92
iter:  10 03:13:52  -137.823661c -4.65  -3.02
iter:  11 03:15:22  -137.818510c -4.85  -3.06
iter:  12 03:16:53  -137.818892c -4.72  -3.16
iter:  13 03:18:24  -137.818124c -4.66  -3.28
iter:  14 03:20:06  -137.817285c -5.28  -3.38
iter:  15 03:21:27  -137.816843c -5.52  -3.55
iter:  16 03:22:32  -137.816307c -5.21  -3.62
iter:  17 03:23:35  -137.816086c -5.64  -3.83
iter:  18 03:24:38  -137.816200c -6.15  -3.88
iter:  19 03:25:42  -137.815843c -6.39  -3.89
iter:  20 03:27:09  -137.816055c -6.44  -4.00
iter:  21 03:28:43  -137.815734c -6.31  -4.02c
iter:  22 03:30:24  -137.815766c -6.83  -4.23c
iter:  23 03:32:22  -137.815725c -7.05  -4.30c
iter:  24 03:34:06  -137.815787c -7.00  -4.40c
iter:  25 03:35:38  -137.815789c -7.04  -4.53c
iter:  26 03:37:11  -137.815901c -7.45c -4.66c

Converged after 26 iterations.

Dipole moment: (-153.469716, 0.134254, -0.018127) |e|*Ang

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

Kinetic:       -239.496329
Potential:      +38.450316
External:        +0.000000
XC:             +67.747438
Entropy (-ST):   -2.556663
Local:           -3.238994
--------------------------
Free energy:   -139.094232
Extrapolated:  -137.815901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44484    1.53588
  0   355     -0.42988    1.48045
  0   356     -0.40187    1.36576
  0   357     -0.35400    1.14316

  1   354     -0.38421    1.28695
  1   355     -0.35994    1.17212
  1   356     -0.35206    1.13365
  1   357     -0.34495    1.09858


Fermi level: -0.32517

No gap

Forces in eV/Ang:
  0 Au    0.06105   -0.04378   -0.01503
  1 Pd    0.07357    0.01286    0.16813
  2 Au    0.07228    0.05246   -0.18074
  3 Pd   -0.08186    0.07921    0.01330
  4 Pd   -0.00826    0.05059   -0.12911
  5 Pd    0.01696   -0.02886   -0.15329
  6 Pd   -0.04029    0.09323    0.10292
  7 Au   -0.15148   -0.00836   -0.03851
  8 Pd    0.03023    0.00782    0.00401
  9 Pd    0.13830   -0.09062    0.06498
 10 Pd   -0.01442    0.05448   -0.07321
 11 Au   -0.11288   -0.11287   -0.06866
 12 Pd   -0.01693    0.05066    0.06798
 13 Pd    0.06651    0.03432    0.06870
 14 Au    0.04379   -0.09475    0.02423
 15 Pd   -0.02718    0.00464    0.00853
 16 Pd    0.00122   -0.08290    0.06426
 17 Au    0.11545    0.09424    0.06769
 18 Pd    0.03670   -0.01928    0.16789
 19 Pd   -0.02148    0.04564    0.22299
 20 Pd   -0.03202   -0.01647   -0.00077
 21 Pd    0.03315    0.04558    0.00567
 22 Au   -0.03728    0.04373    0.00968
 23 Pd   -0.03405    0.05027   -0.13592
 24 Pd   -0.01490   -0.02509    0.20921
 25 Au    0.10894   -0.11789    0.00337
 26 Pd   -0.11049   -0.04152   -0.00488
 27 Pd   -0.00682   -0.00111    0.04408
 28 Au   -0.00518   -0.02134   -0.22266
 29 Pd   -0.03333    0.00898   -0.16745
 30 Pd   -0.08506   -0.00663   -0.08097
 31 Pd   -0.00615    0.11660   -0.05199
 32 Pd    0.02717   -0.00595   -0.00366
 33 Pd    0.00965   -0.06363   -0.03880
 34 Au    0.09977    0.19912   -0.16852
 35 Pd   -0.03336   -0.07647    0.01089
 36 Pd   -0.06247    0.01379    0.02536
 37 Pd   -0.05269   -0.03874    0.06024
 38 Pd    0.06573   -0.03675    0.06891
 39 Pd   -0.00566    0.03421   -0.02982
 40 Pd   -0.04708   -0.15666    0.09973
 41 Pd    0.11038    0.01564   -0.02681
 42 Pd    0.02726   -0.04117    0.12302
 43 Pd    0.03567   -0.04063    0.16211
 44 Pd    0.00001    0.02604   -0.04103
 45 Pd   -0.02488   -0.03973   -0.03098
 46 Au   -0.05880    0.05857    0.00077
 47 Pd   -0.04789    0.01702   -0.13069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290938   -0.006386    9.963650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105485    2.211773   10.054681    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618055    4.001690   10.762416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764897    1.850996   10.823842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285844    3.693510   11.599033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474221    1.489779   11.580346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970300    3.328312   12.462749    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.170115    1.119573   12.465564    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692482    2.948295   13.279065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888689    0.740817   13.276293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379204    2.588218   14.092388    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620941    0.373866   14.105494    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073015    2.206350   14.916504    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303899   -0.009015   14.939973    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773186    1.845361   15.755431    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572131    4.057768   15.727439    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513944    1.451031   16.576090    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.287714    3.654690   16.548067    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193501    1.071992   17.421210    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995970    3.299059   17.436557    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866436    0.722088   18.188214    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693513    2.961671   18.192819    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586662    0.372133   19.021506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370799    2.566784   18.971520    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853759    4.379074   10.069139    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678759    6.581304    9.970508    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177516    8.414498   10.817948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.417899    6.216814   10.840425    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.841507    8.078326   11.504666    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042985    5.842530   11.578164    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565436    7.679799   12.474441    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753651    5.484800   12.465993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275623    7.303888   13.287919    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503027    5.127508   13.303193    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955076    6.945331   14.110744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169881    4.749946   14.088895    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689110    6.573384   14.927512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865363    4.392578   14.913895    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374294    6.249877   15.732454    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143486    8.428231   15.745379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094107    5.859966   16.573325    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888821    8.029264   16.584961    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781951    5.486073   17.410552    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588587    7.674160   17.414306    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453620    5.144294   18.181676    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274919    7.344857   18.172246    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181838    4.782826   19.041817    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962415    6.964822   18.955723    ( 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 03:39:29  -139.110548  -2.11
iter:   2 03:40:34  -138.600184  -2.30  -2.19
iter:   3 03:41:39  -138.447459  -2.97  -2.39
iter:   4 03:42:44  -137.949418  -3.50  -2.36
iter:   5 03:43:49  -137.907186  -4.18  -2.80
iter:   6 03:45:23  -137.898427c -4.06  -3.01
iter:   7 03:47:01  -137.894124c -4.64  -3.12
iter:   8 03:48:36  -137.892813c -4.69  -3.25
iter:   9 03:50:04  -137.892119c -5.04  -3.37
iter:  10 03:51:38  -137.895363c -5.15  -3.49
iter:  11 03:53:13  -137.891975c -5.34  -3.45
iter:  12 03:55:03  -137.891996c -5.78  -3.71
iter:  13 03:56:51  -137.891949c -6.03  -3.83
iter:  14 03:58:26  -137.891760c -5.79  -3.91
iter:  15 04:00:00  -137.891637c -6.30  -4.14c
iter:  16 04:01:35  -137.891780c -6.60  -4.22c
iter:  17 04:03:09  -137.891580c -6.84  -4.15c
iter:  18 04:04:43  -137.891604c -6.84  -4.18c
iter:  19 04:06:18  -137.891593c -6.89  -4.42c
iter:  20 04:07:51  -137.891582c -7.44c -4.58c

Converged after 20 iterations.

Dipole moment: (-153.277477, -0.033143, -0.014084) |e|*Ang

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

Kinetic:       -241.781963
Potential:      +40.275885
External:        +0.000000
XC:             +68.115486
Entropy (-ST):   -2.546766
Local:           -3.227607
--------------------------
Free energy:   -139.164965
Extrapolated:  -137.891582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44826    1.52634
  0   355     -0.43556    1.47891
  0   356     -0.40556    1.35535
  0   357     -0.36058    1.14562

  1   354     -0.38750    1.27408
  1   355     -0.36493    1.16685
  1   356     -0.35593    1.12280
  1   357     -0.34968    1.09191


Fermi level: -0.33125

No gap

Forces in eV/Ang:
  0 Au    0.03640   -0.04122   -0.00258
  1 Pd    0.00659   -0.01041    0.07237
  2 Au    0.01733    0.02288   -0.08376
  3 Pd    0.00099    0.02119    0.04988
  4 Pd   -0.00835   -0.01734   -0.07722
  5 Pd   -0.01849   -0.04567   -0.07226
  6 Pd   -0.04790   -0.01737    0.17786
  7 Au   -0.04678   -0.02889    0.04360
  8 Pd    0.02013   -0.00214   -0.04215
  9 Pd    0.01460   -0.01217   -0.02354
 10 Pd   -0.04246   -0.05320   -0.01008
 11 Au    0.00755   -0.01130   -0.09566
 12 Pd    0.00617   -0.00911    0.05958
 13 Pd   -0.04333    0.03667    0.01302
 14 Au    0.04330   -0.03970    0.03139
 15 Pd    0.02556   -0.05980    0.01572
 16 Pd    0.01214   -0.02918   -0.07005
 17 Au    0.01913   -0.00616    0.01266
 18 Pd   -0.00290    0.04432    0.08992
 19 Pd    0.00591   -0.01485    0.13372
 20 Pd    0.03096    0.00548    0.00816
 21 Pd    0.00899   -0.02117    0.00305
 22 Au   -0.05706    0.03344    0.02068
 23 Pd   -0.01729    0.06080   -0.04081
 24 Pd    0.02158    0.01772    0.05993
 25 Au    0.09388   -0.08153   -0.01038
 26 Pd   -0.07895    0.00726    0.02181
 27 Pd   -0.05989    0.02811   -0.00603
 28 Au    0.02241   -0.00897   -0.13934
 29 Pd    0.01195    0.05949   -0.04652
 30 Pd   -0.05541    0.02580   -0.04667
 31 Pd    0.03027    0.08694   -0.00474
 32 Pd    0.00891    0.02299    0.00105
 33 Pd   -0.04363   -0.00799   -0.06224
 34 Au    0.01504    0.01004   -0.08178
 35 Pd    0.03360    0.06084   -0.00844
 36 Pd   -0.02769    0.02887    0.02441
 37 Pd   -0.04000    0.02843    0.07086
 38 Pd    0.03129   -0.04795    0.00391
 39 Pd    0.08618   -0.01716   -0.02776
 40 Pd    0.02461   -0.03051   -0.10066
 41 Pd    0.04893    0.00109   -0.08100
 42 Pd   -0.00866   -0.00497    0.05358
 43 Pd   -0.01386    0.00308    0.09111
 44 Pd    0.04888   -0.00373   -0.00462
 45 Pd   -0.00635   -0.04929    0.01489
 46 Au   -0.08688    0.03334    0.04845
 47 Pd   -0.02609    0.03629   -0.02138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299638   -0.014721    9.956935    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113286    2.212731   10.078922    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627492    4.001772   10.735772    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758213    1.859377   10.832297    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285190    3.697092   11.577590    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470094    1.486151   11.555922    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961568    3.333273   12.492594    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.157655    1.118375   12.472136    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696610    2.950926   13.273203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893594    0.737803   13.274414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371873    2.585642   14.088132    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624275    0.370281   14.090869    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072959    2.207664   14.927210    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303094   -0.004121   14.947650    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777575    1.839020   15.763946    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572549    4.053454   15.728649    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520368    1.442030   16.570951    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294847    3.654809   16.550666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196535    1.073548   17.446738    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999879    3.298309   17.472575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865413    0.720683   18.188477    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696246    2.964719   18.193256    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576974    0.379206   19.026170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365270    2.577426   18.954937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853681    4.378028   10.095036    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.697635    6.563623    9.964268    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162647    8.412198   10.820797    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.414508    6.218867   10.844182    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.839826    8.079119   11.456099    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038438    5.848216   11.556791    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555131    7.680905   12.467961    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755472    5.498937   12.465128    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276834    7.303057   13.289662    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499677    5.124133   13.297109    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957033    6.949553   14.096256    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172515    4.754562   14.086642    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686985    6.574355   14.933638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857040    4.394933   14.925626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379267    6.245102   15.734410    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150349    8.426662   15.742031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099371    5.850621   16.564202    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901959    8.024576   16.577129    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783562    5.482483   17.427740    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591528    7.670054   17.438727    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455609    5.146765   18.177873    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272320    7.339095   18.170064    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167934    4.792478   19.053640    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955406    6.971047   18.939579    ( 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 04:10:17  -138.622944  -2.20
iter:   2 04:11:38  -138.312459  -2.52  -2.31
iter:   3 04:13:10  -137.957748  -3.34  -2.53
iter:   4 04:14:39  -137.988020c -3.90  -2.99
iter:   5 04:16:11  -137.946145c -4.24  -2.83
iter:   6 04:17:37  -137.939908c -4.32  -3.11
iter:   7 04:19:02  -137.938260c -4.69  -3.25
iter:   8 04:20:30  -137.937372c -4.90  -3.34
iter:   9 04:21:56  -137.936956c -5.15  -3.47
iter:  10 04:23:22  -137.937194c -5.26  -3.64
iter:  11 04:24:36  -137.936895c -5.55  -3.70
iter:  12 04:25:37  -137.937172c -5.95  -3.74
iter:  13 04:26:48  -137.936700c -6.14  -3.84
iter:  14 04:27:51  -137.936572c -5.96  -3.89
iter:  15 04:29:19  -137.936508c -6.15  -4.15c
iter:  16 04:30:51  -137.936498c -6.72  -4.31c
iter:  17 04:32:24  -137.936439c -6.94  -4.33c
iter:  18 04:33:59  -137.936504c -6.90  -4.40c
iter:  19 04:35:32  -137.936395c -7.18  -4.41c
iter:  20 04:37:04  -137.936445c -7.43c -4.52c

Converged after 20 iterations.

Dipole moment: (-153.818602, -0.094798, -0.013085) |e|*Ang

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

Kinetic:       -243.785262
Potential:      +41.861862
External:        +0.000000
XC:             +68.466693
Entropy (-ST):   -2.535312
Local:           -3.212082
--------------------------
Free energy:   -139.204101
Extrapolated:  -137.936445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45358    1.51840
  0   355     -0.44056    1.46918
  0   356     -0.41094    1.34603
  0   357     -0.36848    1.14756

  1   354     -0.39362    1.26765
  1   355     -0.37190    1.16423
  1   356     -0.36241    1.11772
  1   357     -0.35420    1.07710


Fermi level: -0.33875

No gap

Forces in eV/Ang:
  0 Au   -0.00251   -0.00631    0.00220
  1 Pd   -0.02474   -0.00708    0.02087
  2 Au   -0.00779   -0.04036   -0.00459
  3 Pd    0.03003   -0.00404    0.04477
  4 Pd   -0.00029   -0.03313    0.00802
  5 Pd   -0.00638   -0.02256   -0.03713
  6 Pd   -0.01038   -0.01989    0.09075
  7 Au   -0.01335   -0.02132    0.05509
  8 Pd   -0.02318    0.01378   -0.02210
  9 Pd   -0.00703    0.01500   -0.02690
 10 Pd    0.01110   -0.00249   -0.01077
 11 Au   -0.03295    0.01574   -0.09136
 12 Pd    0.01252   -0.03777    0.08286
 13 Pd   -0.01430   -0.02869    0.02820
 14 Au    0.02227    0.01738   -0.03233
 15 Pd    0.01780   -0.04134   -0.00259
 16 Pd   -0.00642   -0.01148   -0.04782
 17 Au    0.01528   -0.02329   -0.03595
 18 Pd    0.00186    0.01815    0.01164
 19 Pd   -0.01453   -0.01008    0.05839
 20 Pd    0.03413   -0.00201    0.01266
 21 Pd    0.00438   -0.03729    0.01279
 22 Au   -0.03404    0.02935   -0.01536
 23 Pd   -0.02378    0.02724    0.04118
 24 Pd    0.01749    0.01451    0.00532
 25 Au    0.03861   -0.01876   -0.04045
 26 Pd   -0.00391    0.03233    0.02609
 27 Pd   -0.03042    0.01126   -0.02037
 28 Au    0.01300   -0.01163   -0.05926
 29 Pd    0.02194    0.03696    0.02368
 30 Pd   -0.00193    0.02726   -0.02300
 31 Pd    0.01497    0.00463    0.02305
 32 Pd   -0.04282    0.03137    0.00801
 33 Pd   -0.02840    0.01158   -0.03345
 34 Au    0.02463   -0.00257   -0.07593
 35 Pd   -0.03934    0.03072   -0.02735
 36 Pd    0.02386    0.00265    0.02297
 37 Pd    0.05506   -0.00134    0.06809
 38 Pd   -0.01674   -0.01203   -0.03151
 39 Pd    0.04869   -0.01856    0.00874
 40 Pd    0.01330    0.01169   -0.03828
 41 Pd    0.01409    0.00910   -0.06077
 42 Pd   -0.00857    0.00549    0.00680
 43 Pd   -0.02810    0.03356    0.02653
 44 Pd    0.03050   -0.01654    0.01248
 45 Pd    0.01891   -0.01054    0.00414
 46 Au   -0.03976    0.02473    0.01472
 47 Pd   -0.02131    0.01467    0.01678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303085   -0.018902    9.953431    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114399    2.212794   10.093717    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631489    3.995433   10.722329    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758114    1.863186   10.841463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285079    3.695474   11.568959    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467724    1.482624   11.538797    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956886    3.334599   12.515645    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149669    1.115828   12.481636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695001    2.954529   13.268527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895648    0.738161   13.270924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370983    2.586422   14.084134    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620447    0.370241   14.073141    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074340    2.203743   14.943020    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302860   -0.006755   14.955928    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781691    1.838963   15.763021    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574065    4.047675   15.728357    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522610    1.435973   16.564591    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301012    3.652420   16.546921    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198887    1.075017   17.460208    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999653    3.297366   17.497175    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868173    0.719259   18.190078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698258    2.962334   18.195233    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568786    0.386278   19.025827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359247    2.585113   18.952212    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855117    4.378586   10.109350    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710608    6.553580    9.955411    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156258    8.414919   10.825181    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410741    6.220442   10.843961    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.839734    8.078161   11.424457    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038249    5.854255   11.548884    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550791    7.684282   12.462456    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757320    5.504710   12.467790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271221    7.306037   13.291729    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495635    5.123792   13.291271    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961652    6.952432   14.079580    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166777    4.758502   14.081888    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689949    6.574148   14.939529    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861497    4.394633   14.939388    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378809    6.242467   15.731310    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157504    8.424068   15.742355    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102924    5.847257   16.558452    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910084    8.023251   16.567274    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783801    5.481167   17.437019    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590018    7.672103   17.453597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459013    5.146141   18.177417    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273643    7.336148   18.168580    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157656    4.800461   19.060430    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949177    6.975256   18.932838    ( 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 04:39:28  -138.141289  -2.58
iter:   2 04:41:01  -138.279563  -3.02  -2.60
iter:   3 04:42:34  -138.276286c -3.33  -2.55
iter:   4 04:44:07  -137.965329c -3.84  -2.48
iter:   5 04:45:39  -137.957135c -4.57  -3.15
iter:   6 04:47:10  -137.954753c -4.77  -3.32
iter:   7 04:48:42  -137.953535c -4.97  -3.44
iter:   8 04:50:03  -137.953376c -5.42  -3.55
iter:   9 04:51:28  -137.952859c -5.32  -3.65
iter:  10 04:52:53  -137.957660c -5.40  -3.78
iter:  11 04:54:18  -137.952980c -5.73  -3.45
iter:  12 04:55:42  -137.952967c -6.36  -3.95
iter:  13 04:56:52  -137.952951c -6.44  -4.04c
iter:  14 04:57:54  -137.952995c -6.41  -4.17c
iter:  15 04:58:56  -137.952913c -6.78  -4.38c
iter:  16 04:59:59  -137.953009c -6.91  -4.48c
iter:  17 05:01:18  -137.952853c -7.16  -4.35c
iter:  18 05:02:48  -137.952864c -7.37  -4.42c
iter:  19 05:04:18  -137.952851c -7.49c -4.68c

Converged after 19 iterations.

Dipole moment: (-153.979253, 0.157456, -0.012470) |e|*Ang

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

Kinetic:       -244.996003
Potential:      +42.833593
External:        +0.000000
XC:             +68.686963
Entropy (-ST):   -2.530228
Local:           -3.212290
--------------------------
Free energy:   -139.217965
Extrapolated:  -137.952851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45709    1.51328
  0   355     -0.44384    1.46284
  0   356     -0.41540    1.34409
  0   357     -0.37423    1.15168

  1   354     -0.39816    1.26598
  1   355     -0.37629    1.16172
  1   356     -0.36751    1.11869
  1   357     -0.35789    1.07105


Fermi level: -0.34365

No gap

Forces in eV/Ang:
  0 Au   -0.01003    0.01953    0.00118
  1 Pd   -0.02121   -0.00118    0.01073
  2 Au   -0.01111   -0.02788    0.02387
  3 Pd    0.01290   -0.00562    0.01305
  4 Pd    0.00180   -0.01498    0.03523
  5 Pd    0.01126   -0.01164   -0.00830
  6 Pd   -0.00400   -0.01049    0.02199
  7 Au    0.01330    0.00101    0.03991
  8 Pd   -0.00413    0.01720   -0.01096
  9 Pd   -0.03549    0.01168   -0.00848
 10 Pd    0.00035   -0.00826   -0.00833
 11 Au    0.00532    0.02818   -0.05093
 12 Pd    0.01629   -0.03380    0.04353
 13 Pd   -0.02571   -0.02551    0.01956
 14 Au    0.00187    0.00906   -0.01683
 15 Pd    0.03769   -0.01271    0.00054
 16 Pd    0.00121    0.01106   -0.03215
 17 Au   -0.01347   -0.01030    0.00023
 18 Pd   -0.00711   -0.00012   -0.00650
 19 Pd   -0.00985   -0.00244    0.02046
 20 Pd    0.01638    0.00576   -0.00357
 21 Pd   -0.01249   -0.01362    0.00184
 22 Au   -0.01045    0.00609   -0.02203
 23 Pd   -0.00451    0.00500    0.03550
 24 Pd    0.01030    0.00156   -0.00499
 25 Au   -0.00325   -0.00317   -0.03298
 26 Pd    0.01187    0.02953    0.02068
 27 Pd    0.00667   -0.01193   -0.01356
 28 Au    0.02540   -0.02312   -0.02367
 29 Pd   -0.00122    0.00440    0.04572
 30 Pd   -0.00110    0.00251   -0.00966
 31 Pd    0.02340   -0.02270    0.00610
 32 Pd   -0.02269    0.01978    0.00705
 33 Pd   -0.02729    0.01235   -0.02421
 34 Au   -0.00944   -0.03411   -0.01662
 35 Pd   -0.00783    0.02396   -0.00859
 36 Pd    0.02282    0.00574   -0.00231
 37 Pd    0.02320    0.02312    0.03485
 38 Pd   -0.01770   -0.00728   -0.00423
 39 Pd    0.03058   -0.02412    0.00405
 40 Pd    0.00778    0.02599   -0.02870
 41 Pd   -0.01379    0.00245   -0.03846
 42 Pd    0.00257    0.00721   -0.00366
 43 Pd   -0.01002    0.01851    0.00364
 44 Pd    0.00528   -0.00688   -0.00648
 45 Pd    0.00297    0.01510   -0.00905
 46 Au   -0.00836    0.00294   -0.00746
 47 Pd   -0.00081    0.00309    0.01906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303294   -0.017796    9.952492    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112617    2.212783   10.100755    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631782    3.990678   10.720179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758934    1.864233   10.845690    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285202    3.693601   11.570073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468784    1.479835   11.531709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954649    3.334432   12.525695    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147954    1.115271   12.489112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694480    2.957847   13.265823    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892630    0.738922   13.269512    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370471    2.585853   14.081292    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619380    0.372972   14.061066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076743    2.198703   14.953509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299822   -0.010386   14.961323    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783419    1.839122   15.760969    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579384    4.044519   15.728490    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523469    1.435120   16.559144    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301800    3.651340   16.546827    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198848    1.075222   17.464617    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998154    3.297211   17.508609    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870746    0.719550   18.189946    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697368    2.960413   18.195993    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564873    0.389312   19.022938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356807    2.588311   18.954769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856733    4.378677   10.114528    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714631    6.549279    9.948741    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154994    8.419160   10.829059    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410628    6.219210   10.842546    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843143    8.074572   11.410673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037614    5.856485   11.551275    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548566    7.685366   12.458939    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760976    5.504384   12.468715    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267131    7.309368   13.293177    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490935    5.124735   13.286062    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962363    6.950329   14.071565    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164206    4.762144   14.079680    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693103    6.575069   14.940939    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864950    4.397484   14.948187    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377029    6.240372   15.730732    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163513    8.420424   15.742600    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104513    5.848370   16.553818    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911400    8.023313   16.559255    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784500    5.481388   17.440222    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588699    7.674629   17.459636    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460587    5.145359   18.175934    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274042    7.337019   18.166664    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.153232    4.803471   19.061270    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947027    6.976970   18.932306    ( 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 05:06:35  -137.977437  -3.13
iter:   2 05:08:03  -138.046178  -3.84  -3.11
iter:   3 05:09:38  -137.971530c -4.19  -2.79
iter:   4 05:11:19  -137.959725c -4.83  -3.13
iter:   5 05:12:54  -137.958546c -5.25  -3.52
iter:   6 05:14:28  -137.957967c -5.31  -3.61
iter:   7 05:16:24  -137.957557c -5.56  -3.75
iter:   8 05:18:04  -137.957654c -5.85  -3.86
iter:   9 05:19:43  -137.957984c -5.98  -4.01c
iter:  10 05:21:22  -137.957730c -6.04  -3.73
iter:  11 05:22:27  -137.957576c -6.62  -4.22c
iter:  12 05:23:32  -137.957655c -6.73  -4.26c
iter:  13 05:24:37  -137.957582c -6.87  -4.37c
iter:  14 05:25:38  -137.957598c -7.09  -4.55c
iter:  15 05:26:42  -137.957516c -7.32  -4.68c
iter:  16 05:27:56  -137.957577c -7.55c -4.55c

Converged after 16 iterations.

Dipole moment: (-154.035897, 0.232803, -0.012467) |e|*Ang

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

Kinetic:       -245.440917
Potential:      +43.208433
External:        +0.000000
XC:             +68.752878
Entropy (-ST):   -2.529116
Local:           -3.213413
--------------------------
Free energy:   -139.222135
Extrapolated:  -137.957577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45847    1.51202
  0   355     -0.44487    1.46010
  0   356     -0.41731    1.34488
  0   357     -0.37648    1.15426

  1   354     -0.40002    1.26659
  1   355     -0.37777    1.16053
  1   356     -0.36956    1.12030
  1   357     -0.35917    1.06881


Fermi level: -0.34538

No gap

Forces in eV/Ang:
  0 Au   -0.00370    0.01454    0.00585
  1 Pd   -0.01222    0.00537    0.00731
  2 Au   -0.00143   -0.00450    0.01470
  3 Pd    0.00095   -0.01333    0.00047
  4 Pd   -0.00204   -0.00285    0.03603
  5 Pd    0.01528    0.00187   -0.00019
  6 Pd    0.00569    0.00236   -0.00060
  7 Au    0.00789    0.00455    0.02153
  8 Pd   -0.00478    0.00637    0.00850
  9 Pd   -0.01251    0.00156    0.00516
 10 Pd    0.01054    0.00741    0.00515
 11 Au   -0.00245    0.00849   -0.01301
 12 Pd   -0.00194   -0.00317    0.01611
 13 Pd   -0.00895   -0.01221    0.00727
 14 Au    0.00225    0.01510   -0.00841
 15 Pd    0.01072    0.00410   -0.00660
 16 Pd   -0.00232    0.01340   -0.00576
 17 Au   -0.00112   -0.00726    0.00063
 18 Pd   -0.00783   -0.00406   -0.00950
 19 Pd   -0.00381    0.00464   -0.00413
 20 Pd   -0.00283    0.00397   -0.00970
 21 Pd   -0.00984    0.00557   -0.00652
 22 Au    0.00589   -0.00648   -0.02228
 23 Pd   -0.00078   -0.00922    0.01809
 24 Pd   -0.00116   -0.00256    0.00010
 25 Au   -0.00214   -0.00657   -0.02346
 26 Pd    0.01365    0.00901    0.01342
 27 Pd    0.00811   -0.00601   -0.00900
 28 Au    0.00358   -0.01486   -0.00384
 29 Pd   -0.00132   -0.01065    0.03270
 30 Pd    0.01221   -0.01021   -0.01229
 31 Pd    0.00657   -0.02248   -0.00502
 32 Pd   -0.01758    0.00054    0.00909
 33 Pd    0.00128    0.00905   -0.00153
 34 Au    0.00019   -0.01208    0.00076
 35 Pd   -0.00752   -0.00799    0.01837
 36 Pd    0.00280    0.00441   -0.00818
 37 Pd    0.01030    0.00613    0.00808
 38 Pd   -0.00356    0.00188    0.00004
 39 Pd   -0.00385   -0.01574   -0.00135
 40 Pd   -0.00166    0.01553    0.00426
 41 Pd   -0.00736   -0.00327   -0.01413
 42 Pd    0.00473    0.00984   -0.00787
 43 Pd   -0.00665    0.00361   -0.00318
 44 Pd   -0.01012    0.00257   -0.00010
 45 Pd    0.00075    0.01369   -0.00582
 46 Au    0.00682    0.00322   -0.01100
 47 Pd    0.00725   -0.00322    0.00135

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.944    51.943   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    193.044   193.044   1.6% ||
Hamiltonian:                                24.192     0.128   0.0% |
 Atomic:                                     2.922     1.099   0.0% |
  XC Correction:                             1.823     1.823   0.0% |
 Calculate atomic Hamiltonians:             14.956    14.956   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 6.116     6.116   0.0% |
LCAO initialization:                       138.825     0.416   0.0% |
 LCAO eigensolver:                           7.393     0.005   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.229     0.229   0.0% |
  Orbital Layouts:                           0.664     0.664   0.0% |
  Potential matrix:                          6.300     6.300   0.1% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             129.323   129.323   1.1% |
 Set positions (LCAO WFS):                   1.693     0.363   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.966     0.966   0.0% |
  ST tci:                                    0.285     0.285   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.963     0.963   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                               11801.863   467.991   3.8% |-|
 Davidson:                                9850.870  1860.503  15.2% |-----|
  Apply H:                                1004.875   984.885   8.0% |--|
   HMM T:                                   19.991    19.991   0.2% |
  Subspace diag:                          1658.591     0.048   0.0% |
   calc_h_matrix:                         1239.983   261.394   2.1% ||
    Apply H:                               978.588   957.645   7.8% |--|
     HMM T:                                 20.943    20.943   0.2% |
   diagonalize:                             40.568    40.568   0.3% |
   rotate_psi:                             377.993   377.993   3.1% ||
  calc. matrices:                         3557.376  1591.214  13.0% |----|
   Apply H:                               1966.162  1925.967  15.7% |-----|
    HMM T:                                  40.196    40.196   0.3% |
  diagonalize:                            1088.252  1088.252   8.9% |---|
  rotate_psi:                              681.273   681.273   5.6% |-|
 Density:                                  939.807     0.011   0.0% |
  Atomic density matrices:                   5.369     5.369   0.0% |
  Mix:                                     374.873   374.873   3.1% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          559.400   559.391   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              502.251     2.855   0.0% |
  Atomic:                                   89.145    53.753   0.4% |
   XC Correction:                           35.392    35.392   0.3% |
  Calculate atomic Hamiltonians:           290.876   290.876   2.4% ||
  Communicate:                               1.350     1.350   0.0% |
  Poisson:                                   1.467     1.467   0.0% |
  XC 3D grid:                              116.558   116.558   1.0% |
 Orthonormalize:                            40.944     0.005   0.0% |
  calc_s_matrix:                             7.088     7.088   0.1% |
  inverse-cholesky:                          0.597     0.597   0.0% |
  projections:                              22.970    22.970   0.2% |
  rotate_psi_s:                             10.284    10.284   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.155    54.155   0.4% |
-------------------------------------------------------------------
Total:                                             12265.050 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 05:28:25 2023
