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

User:   lacmarco@node424.cluster
Date:   Fri Mar 24 12:40:06 2023
Arch:   x86_64
Pid:    30552
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

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

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Au        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 12:44:06  -177.278466
iter:   2 12:45:39  -168.115955  -1.33  -1.21
iter:   3 12:47:11  -188.085947  -1.39  -1.26
iter:   4 12:48:50  -157.937548  -1.45  -1.20
iter:   5 12:50:22  -146.616762  -0.67  -1.34
iter:   6 12:51:56  -142.063520  -1.78  -1.71
iter:   7 12:53:40  -140.624971  -2.24  -1.80
iter:   8 12:55:14  -140.377550  -1.95  -1.83
iter:   9 12:56:49  -138.155458  -2.55  -1.89
iter:  10 12:58:29  -137.550730  -2.56  -1.98
iter:  11 13:00:03  -137.450514  -2.58  -2.06
iter:  12 13:01:40  -137.309021c -3.07  -2.16
iter:  13 13:03:22  -137.401892c -3.33  -2.24
iter:  14 13:04:55  -138.371703  -2.91  -2.30
iter:  15 13:06:27  -137.124443  -3.15  -2.17
iter:  16 13:08:00  -137.062289  -3.62  -2.56
iter:  17 13:09:33  -137.042794c -4.21  -2.80
iter:  18 13:11:11  -137.026971c -4.05  -2.88
iter:  19 13:12:43  -137.028422c -4.19  -3.15
iter:  20 13:14:16  -137.029187c -4.73  -3.28
iter:  21 13:15:49  -137.025962c -5.28  -3.19
iter:  22 13:17:32  -137.025494c -5.39  -3.40
iter:  23 13:19:30  -137.024621c -5.36  -3.44
iter:  24 13:21:05  -137.025019c -5.62  -3.62
iter:  25 13:22:39  -137.025108c -6.05  -3.75
iter:  26 13:24:12  -137.024682c -6.03  -3.83
iter:  27 13:25:45  -137.025101c -6.09  -3.72
iter:  28 13:27:39  -137.024906c -6.47  -3.99
iter:  29 13:29:28  -137.024904c -6.78  -4.15c
iter:  30 13:30:59  -137.024802c -6.68  -4.25c
iter:  31 13:32:33  -137.024700c -7.02  -4.43c
iter:  32 13:34:07  -137.024712c -7.21  -4.49c
iter:  33 13:35:40  -137.024616c -7.83c -4.56c

Converged after 33 iterations.

Dipole moment: (-157.978407, -0.986841, -0.004050) |e|*Ang

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

Kinetic:       -219.801681
Potential:      +19.433643
External:        +0.000000
XC:             +68.125888
Entropy (-ST):   -2.616475
Local:           -3.474228
--------------------------
Free energy:   -138.332853
Extrapolated:  -137.024616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39596    1.50398
  0   358     -0.38946    1.47932
  0   359     -0.37263    1.41195
  0   360     -0.33301    1.23536

  1   357     -0.32713    1.20741
  1   358     -0.31080    1.12811
  1   359     -0.30148    1.08203
  1   360     -0.27960    0.97285


Fermi level: -0.28504

No gap

Forces in eV/Ang:
  0 Pd    0.22747   -0.04548    0.23853
  1 Pd    0.01253   -0.12135    0.38928
  2 Pd    0.04523   -0.00520   -0.03691
  3 Pd   -0.05302   -0.04222   -0.06264
  4 Pd    0.13182    0.05241   -0.31011
  5 Au   -0.01966    0.31023   -0.92323
  6 Pd   -0.21813    0.02687   -0.12416
  7 Pd    0.07149    0.15553   -0.08516
  8 Pd    0.00071    0.12136    0.01371
  9 Au   -0.29338    0.18516   -0.15416
 10 Pd    0.23964    0.06570    0.29299
 11 Au    0.14367    0.15587    0.48329
 12 Pd   -0.23157   -0.04189    0.02866
 13 Pd    0.12783    0.19872    0.13869
 14 Pd   -0.06298    0.06534    0.29716
 15 Pd   -0.04029   -0.15431    0.19872
 16 Pd    0.10034    0.03434    0.22541
 17 Pd    0.06801   -0.21044    0.17666
 18 Pd    0.03489    0.02108    0.24707
 19 Pd   -0.03169   -0.12315    0.34792
 20 Pd   -0.04158    0.15443   -0.17052
 21 Pd    0.05294   -0.05825   -0.11490
 22 Pd    0.00616    0.14495   -0.44127
 23 Pd   -0.04726    0.06598   -0.50585
 24 Au    0.02585   -0.00555   -0.02902
 25 Pd    0.05719   -0.07383    0.25043
 26 Pd   -0.06432   -0.00165   -0.02810
 27 Pd    0.13134    0.00805   -0.07426
 28 Pd   -0.21080   -0.10674   -0.67821
 29 Pd   -0.19178    0.06430   -0.35530
 30 Au    0.11318   -0.05873   -0.30229
 31 Pd   -0.11825   -0.01958   -0.23602
 32 Pd    0.08867    0.01514   -0.13046
 33 Au    0.06365   -0.29543   -0.14397
 34 Au   -0.15595   -0.19494    0.03561
 35 Pd   -0.00300   -0.21583   -0.01921
 36 Pd    0.03069   -0.01293    0.25026
 37 Au    0.06258   -0.18577    0.03573
 38 Au    0.01915    0.10890    0.23814
 39 Pd   -0.12680    0.21563    0.23977
 40 Pd   -0.01016   -0.13809    0.23095
 41 Pd    0.14681    0.06212    0.25736
 42 Pd    0.18273   -0.08043    0.35625
 43 Pd   -0.02748    0.07018    0.32740
 44 Pd   -0.00871   -0.09211   -0.00519
 45 Pd   -0.09733    0.07016   -0.03823
 46 Pd   -0.10822   -0.07093   -0.39869
 47 Au   -0.02496   -0.01459    0.02002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303633   -0.004548   10.023853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077325    2.186510   10.038928    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592629    4.030329   10.815696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787619    1.827982   10.813123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294068    3.669649   11.607763    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483734    1.496787   11.546450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951852    3.300655   12.445744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185628    1.114876   12.449644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690585    2.943663   13.278917    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865990    0.751398   13.262130    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407257    2.571656   14.126232    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602474    0.382028   14.145262    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052915    2.194456   14.919186    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293668    0.019872   14.930189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786622    1.838738   15.765423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584077    4.015418   15.755578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495734    1.469197   16.577634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287687    3.643364   16.572759    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181968    1.101430   17.399187    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970496    3.285652   17.409272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891169    0.748325   18.176815    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695807    2.925702   18.182376    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588722    0.380936   18.969126    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378567    2.571684   18.962667    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873844    4.396735    9.997098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672164    6.588552   10.025043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172047    8.427975   10.816576    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396427    6.230299   10.811960    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850179    8.051024   11.570952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056894    5.869483   11.603244    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575355    7.689384   12.427931    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757027    5.494654   12.434558    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289753    7.330330   13.264500    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.492065    5.100629   13.263149    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958070    6.942882   14.100494    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178179    4.742148   14.095012    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669513    6.594642   14.941346    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877516    4.378713   14.919893    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385208    6.240384   15.759520    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165799    8.449703   15.759684    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075056    5.849244   16.578188    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885939    8.067911   16.580829    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787124    5.488570   17.410105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561290    7.702275   17.407219    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484829    5.120961   18.193347    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271153    7.335832   18.190043    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167657    4.756638   18.973384    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.971169    6.960917   19.015255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:38:01  -153.432047  -1.30
iter:   2 13:39:37  -220.812958  -0.86  -1.66
iter:   3 13:41:12  -144.061989  -1.48  -1.29
iter:   4 13:42:47  -138.931577  -2.05  -1.96
iter:   5 13:44:24  -137.960556  -2.78  -2.23
iter:   6 13:46:03  -137.810808  -3.14  -2.39
iter:   7 13:47:38  -137.807163c -2.86  -2.40
iter:   8 13:49:18  -137.425009  -3.68  -2.36
iter:   9 13:50:54  -137.375835  -3.71  -2.71
iter:  10 13:52:32  -137.366835c -3.95  -2.83
iter:  11 13:54:27  -137.357301c -4.31  -2.94
iter:  12 13:56:06  -137.355149c -4.68  -3.07
iter:  13 13:57:47  -137.368630c -4.97  -3.13
iter:  14 13:59:25  -137.352441c -4.42  -3.04
iter:  15 14:01:03  -137.352428c -4.96  -3.33
iter:  16 14:02:41  -137.352004c -5.49  -3.45
iter:  17 14:04:21  -137.351252c -5.16  -3.52
iter:  18 14:05:58  -137.350809c -5.52  -3.77
iter:  19 14:07:34  -137.350732c -5.88  -3.92
iter:  20 14:09:09  -137.351639c -6.18  -3.97
iter:  21 14:10:45  -137.350763c -6.60  -3.80
iter:  22 14:12:20  -137.350737c -6.45  -4.06c
iter:  23 14:13:59  -137.350816c -6.68  -4.17c
iter:  24 14:15:36  -137.350702c -6.65  -4.29c
iter:  25 14:17:18  -137.350742c -7.18  -4.38c
iter:  26 14:18:55  -137.350982c -7.19  -4.47c
iter:  27 14:20:32  -137.350701c -7.18  -4.33c
iter:  28 14:22:10  -137.350776c -7.33  -4.50c
iter:  29 14:24:11  -137.350810c -7.65c -4.83c

Converged after 29 iterations.

Dipole moment: (-156.559997, -1.258185, 0.002493) |e|*Ang

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

Kinetic:       -227.536769
Potential:      +26.147027
External:        +0.000000
XC:             +68.802399
Entropy (-ST):   -2.613926
Local:           -3.456505
--------------------------
Free energy:   -138.657773
Extrapolated:  -137.350810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40243    1.50315
  0   358     -0.39343    1.46881
  0   359     -0.37750    1.40437
  0   360     -0.33595    1.21759

  1   357     -0.33370    1.20684
  1   358     -0.31251    1.10353
  1   359     -0.30496    1.06605
  1   360     -0.28646    0.97365


Fermi level: -0.29173

No gap

Forces in eV/Ang:
  0 Pd    0.18553   -0.04035    0.03114
  1 Pd    0.02821   -0.07027    0.13226
  2 Pd    0.00118    0.04808   -0.11579
  3 Pd   -0.02228    0.00062   -0.05486
  4 Pd    0.02093    0.05178   -0.22170
  5 Au   -0.04512    0.01005   -0.31492
  6 Pd   -0.05536    0.14227   -0.01006
  7 Pd   -0.20873    0.06014    0.05792
  8 Pd    0.03795   -0.10998   -0.01352
  9 Au    0.15938   -0.00693    0.07991
 10 Pd    0.00711   -0.04490   -0.02871
 11 Au   -0.00577    0.02797   -0.18657
 12 Pd   -0.00459    0.01958    0.09093
 13 Pd    0.04115   -0.00962    0.01198
 14 Pd   -0.08331   -0.01636    0.02964
 15 Pd    0.04610   -0.01420    0.04134
 16 Pd    0.10468   -0.00220    0.02847
 17 Pd    0.06114   -0.03107   -0.04008
 18 Pd    0.03415   -0.02189    0.23581
 19 Pd    0.01424   -0.03558    0.21317
 20 Pd   -0.04138    0.03266    0.02599
 21 Pd   -0.02459    0.00823    0.03552
 22 Pd   -0.02451    0.09326   -0.14447
 23 Pd   -0.02194    0.03014   -0.17951
 24 Au    0.00004   -0.03148   -0.07289
 25 Pd    0.06150   -0.07870    0.02940
 26 Pd   -0.00551   -0.03263   -0.09080
 27 Pd    0.09124   -0.05824   -0.10941
 28 Pd   -0.07379    0.05358   -0.20219
 29 Pd   -0.07904    0.02805   -0.23713
 30 Au   -0.14033    0.14601    0.17467
 31 Pd   -0.10636    0.04521    0.02439
 32 Pd   -0.03179   -0.05387    0.04737
 33 Au    0.03222   -0.01252    0.07147
 34 Au    0.00646    0.07941   -0.00634
 35 Pd   -0.02217   -0.03706    0.03064
 36 Pd    0.04716   -0.02757    0.03106
 37 Au   -0.01027   -0.04965    0.08624
 38 Au   -0.00134   -0.02392   -0.06137
 39 Pd    0.03983    0.06556    0.03551
 40 Pd    0.09249   -0.06200    0.01741
 41 Pd   -0.01126   -0.09450    0.05496
 42 Pd    0.05498   -0.05889    0.22998
 43 Pd    0.03308    0.01794    0.23854
 44 Pd   -0.02236   -0.00805    0.03874
 45 Pd   -0.03312    0.07352    0.08336
 46 Pd   -0.08022   -0.02630   -0.16287
 47 Au   -0.04786    0.02635    0.03982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333190   -0.010875   10.033943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081254    2.174413   10.065813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593938    4.036347   10.799938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783412    1.826982   10.804501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300120    3.677615   11.571461    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477458    1.506014   11.482529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939186    3.319543   12.441278    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160755    1.126551   12.454873    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695459    2.932700   13.277539    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878870    0.755252   13.268406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414301    2.567593   14.130059    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605414    0.389597   14.133765    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046399    2.195889   14.931552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302205    0.023728   14.935272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774352    1.838318   15.776821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588943    4.009651   15.765953    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511694    1.469795   16.587046    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297250    3.634003   16.572154    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187229    1.099170   17.435679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971507    3.277948   17.445449    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884811    0.756457   18.175775    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694017    2.925264   18.183979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585744    0.396578   18.939347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374550    2.577228   18.926753    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874510    4.392565    9.987030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681495    6.576593   10.035215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169696    8.423758   10.804241    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411462    6.223055   10.796062    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835342    8.055146   11.527725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041874    5.874718   11.563812    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560301    7.706560   12.442539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740393    5.499937   12.431636    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287955    7.323827   13.267221    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.497817    5.091464   13.268607    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954905    6.948051   14.100595    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175266    4.731883   14.098440    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676331    6.590784   14.951726    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877804    4.367605   14.931841    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385527    6.240111   15.757765    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167649    8.463609   15.770365    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086628    5.837778   16.586328    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888256    8.057412   16.594448    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798835    5.478976   17.448646    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564818    7.706367   17.446117    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481746    5.117573   18.198171    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264425    7.347034   18.199729    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154624    4.751458   18.942342    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964408    6.963915   19.020861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:26:29  -143.869805  -1.71
iter:   2 14:28:04  -183.295507  -1.24  -1.85
iter:   3 14:29:37  -140.958405  -1.82  -1.45
iter:   4 14:31:14  -137.939549  -2.37  -2.12
iter:   5 14:32:50  -137.626415  -3.16  -2.48
iter:   6 14:34:27  -137.552100  -3.50  -2.63
iter:   7 14:36:03  -137.548636c -3.60  -2.72
iter:   8 14:37:42  -137.480211c -4.46  -2.69
iter:   9 14:39:19  -137.469539c -4.17  -2.95
iter:  10 14:40:57  -137.465977c -4.37  -3.11
iter:  11 14:42:52  -137.463009c -4.88  -3.23
iter:  12 14:44:30  -137.465079c -4.93  -3.37
iter:  13 14:46:08  -137.477151c -5.03  -3.34
iter:  14 14:47:44  -137.462264c -5.00  -3.17
iter:  15 14:49:20  -137.461726c -5.70  -3.49
iter:  16 14:50:56  -137.461526c -5.87  -3.64
iter:  17 14:52:34  -137.461290c -5.85  -3.76
iter:  18 14:54:19  -137.461410c -6.01  -4.00
iter:  19 14:56:05  -137.462035c -6.24  -4.12c
iter:  20 14:57:42  -137.461202c -6.55  -3.93
iter:  21 14:59:18  -137.461496c -6.82  -4.14c
iter:  22 15:00:55  -137.461492c -6.82  -4.28c
iter:  23 15:02:32  -137.461480c -7.08  -4.41c
iter:  24 15:04:09  -137.461506c -7.45c -4.52c

Converged after 24 iterations.

Dipole moment: (-156.354511, -0.885915, 0.006019) |e|*Ang

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

Kinetic:       -231.970177
Potential:      +29.725497
External:        +0.000000
XC:             +69.564023
Entropy (-ST):   -2.600920
Local:           -3.480389
--------------------------
Free energy:   -138.761966
Extrapolated:  -137.461506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40835    1.49004
  0   358     -0.40109    1.46200
  0   359     -0.38529    1.39762
  0   360     -0.34407    1.21149

  1   357     -0.34314    1.20704
  1   358     -0.31919    1.09010
  1   359     -0.31107    1.04970
  1   360     -0.29565    0.97266


Fermi level: -0.30112

No gap

Forces in eV/Ang:
  0 Pd    0.08319   -0.08643    0.00714
  1 Pd    0.04074   -0.04026    0.01467
  2 Pd   -0.01677    0.06358   -0.02658
  3 Pd   -0.03936    0.03759   -0.02219
  4 Pd   -0.07567    0.04245   -0.10360
  5 Au   -0.01424   -0.02489   -0.16013
  6 Pd    0.02670    0.03924    0.06870
  7 Pd   -0.02260    0.00755    0.11120
  8 Pd    0.02849    0.00670   -0.05192
  9 Au   -0.05194   -0.00094   -0.03234
 10 Pd   -0.06835   -0.03040   -0.10777
 11 Au   -0.00904   -0.01559   -0.06386
 12 Pd    0.07062   -0.00882    0.05491
 13 Pd   -0.01008   -0.04496    0.08962
 14 Pd    0.05231   -0.03847   -0.01103
 15 Pd    0.02061   -0.01283   -0.00546
 16 Pd    0.00277   -0.07885   -0.19630
 17 Pd    0.03622    0.03499   -0.13857
 18 Pd    0.02431   -0.02967    0.12416
 19 Pd    0.02608    0.00699    0.10580
 20 Pd   -0.00099   -0.03557    0.10777
 21 Pd   -0.03770    0.01342    0.04512
 22 Pd   -0.05780    0.05585    0.03305
 23 Pd   -0.01295    0.02879    0.04148
 24 Au    0.00111   -0.02665   -0.04910
 25 Pd    0.08174   -0.01839    0.03241
 26 Pd    0.01404    0.00201    0.03675
 27 Pd   -0.06443   -0.00145    0.00568
 28 Pd   -0.01747    0.02136   -0.07858
 29 Pd    0.02108    0.03043   -0.08251
 30 Au   -0.06209   -0.00783    0.04997
 31 Pd   -0.02969    0.02241    0.07256
 32 Pd   -0.02062    0.01436   -0.02087
 33 Au   -0.05282    0.03776   -0.06859
 34 Au    0.02823    0.00543   -0.03504
 35 Pd    0.03150    0.04833   -0.02372
 36 Pd   -0.02942   -0.00721    0.05797
 37 Au    0.01693    0.04357    0.06962
 38 Au    0.04771    0.00271    0.05165
 39 Pd    0.01933   -0.05776    0.00449
 40 Pd    0.05845    0.01965   -0.06192
 41 Pd    0.01615   -0.06595   -0.10050
 42 Pd   -0.00234   -0.01534    0.10100
 43 Pd    0.05207   -0.03420    0.08367
 44 Pd    0.00783    0.04558    0.00513
 45 Pd    0.01142   -0.00449    0.03276
 46 Pd   -0.06095    0.02662   -0.00450
 47 Au   -0.06154    0.03200    0.03841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356139   -0.024719   10.040387    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088027    2.163967   10.080293    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592587    4.046664   10.790751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776374    1.831183   10.798110    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293450    3.686338   11.542827    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473279    1.508599   11.431767    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936453    3.331369   12.447648    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149898    1.132877   12.470450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700855    2.930864   13.270406    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.873973    0.758045   13.265006    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409855    2.562799   14.119823    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.606478    0.391497   14.125653    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051392    2.194868   14.943205    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304915    0.020892   14.949909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776435    1.833714   15.781846    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592954    4.004671   15.770508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518389    1.460001   16.566583    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305841    3.633551   16.555376    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192506    1.094702   17.466521    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974985    3.275161   17.474655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882146    0.755929   18.188020    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688937    2.926364   18.189429    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577230    0.410477   18.929659    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371076    2.583454   18.915506    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875106    4.387609    9.976920    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695857    6.569460   10.045089    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170170    8.422562   10.804571    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409332    6.220453   10.790718    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826162    8.058428   11.496812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037827    5.881038   11.536469    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548011    7.710916   12.451464    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729798    5.504504   12.438076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285411    7.323604   13.264303    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.493439    5.090709   13.260280    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956162    6.948852   14.096361    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178354    4.732817   14.096351    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675090    6.588410   14.965008    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.880652    4.367888   14.945331    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392030    6.241310   15.765960    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169714    8.462689   15.776677    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098137    5.835225   16.583022    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892424    8.045739   16.588210    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804117    5.472994   17.478106    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572588    7.703908   17.473188    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481636    5.121570   18.200449    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262772    7.350890   18.206995    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.141269    4.752547   18.927685    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.953842    6.968993   19.027969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:06:36  -138.591051  -2.11
iter:   2 15:08:18  -139.875835  -2.26  -2.22
iter:   3 15:09:55  -139.625436  -2.56  -2.11
iter:   4 15:11:33  -137.546765  -3.24  -2.12
iter:   5 15:13:15  -137.528386  -3.82  -2.95
iter:   6 15:14:52  -137.520627c -4.26  -3.02
iter:   7 15:16:31  -137.516891c -4.62  -3.15
iter:   8 15:18:10  -137.515798c -4.60  -3.23
iter:   9 15:19:53  -137.513811c -5.05  -3.36
iter:  10 15:21:30  -137.513137c -5.16  -3.45
iter:  11 15:23:34  -137.513148c -5.21  -3.61
iter:  12 15:25:47  -137.512507c -5.78  -3.84
iter:  13 15:27:22  -137.512970c -5.96  -3.85
iter:  14 15:28:52  -137.512602c -6.00  -3.95
iter:  15 15:30:26  -137.512761c -6.21  -4.07c
iter:  16 15:32:03  -137.512536c -6.44  -4.11c
iter:  17 15:34:01  -137.512540c -6.65  -4.23c
iter:  18 15:35:49  -137.512455c -7.02  -4.33c
iter:  19 15:37:50  -137.512467c -7.08  -4.44c
iter:  20 15:39:47  -137.512562c -7.12  -4.56c
iter:  21 15:41:23  -137.512474c -7.44c -4.58c

Converged after 21 iterations.

Dipole moment: (-155.224394, -0.098343, 0.007825) |e|*Ang

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

Kinetic:       -235.730167
Potential:      +32.800169
External:        +0.000000
XC:             +70.184659
Entropy (-ST):   -2.589258
Local:           -3.472507
--------------------------
Free energy:   -138.807103
Extrapolated:  -137.512474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41430    1.47683
  0   358     -0.40945    1.45788
  0   359     -0.39335    1.39197
  0   360     -0.35341    1.21122

  1   357     -0.35371    1.21267
  1   358     -0.32723    1.08337
  1   359     -0.31677    1.03122
  1   360     -0.30540    0.97442


Fermi level: -0.31052

No gap

Forces in eV/Ang:
  0 Pd    0.00949   -0.05588    0.00980
  1 Pd    0.00505   -0.01086   -0.00947
  2 Pd   -0.04517    0.00175   -0.01518
  3 Pd   -0.00535    0.04206   -0.00222
  4 Pd   -0.03453   -0.01014   -0.01989
  5 Au    0.01868   -0.05164   -0.05795
  6 Pd    0.01843    0.01095    0.04753
  7 Pd   -0.01670   -0.00061    0.05538
  8 Pd   -0.01389    0.01394   -0.04565
  9 Au   -0.02444   -0.00128   -0.01132
 10 Pd   -0.02619    0.01869   -0.12864
 11 Au   -0.05199   -0.03554   -0.10462
 12 Pd    0.05246   -0.01309    0.04217
 13 Pd   -0.00453   -0.04803    0.05781
 14 Pd    0.05296   -0.03408   -0.02160
 15 Pd    0.01699    0.01171   -0.03192
 16 Pd   -0.00845   -0.03648   -0.06371
 17 Pd    0.00119   -0.00372   -0.07898
 18 Pd   -0.00686    0.01103    0.03904
 19 Pd    0.00874    0.01465    0.02842
 20 Pd    0.02513   -0.04870    0.07762
 21 Pd    0.00737    0.00091    0.02312
 22 Pd   -0.03663    0.01833    0.02691
 23 Pd   -0.03119    0.01420    0.02188
 24 Au    0.00447    0.00527   -0.00105
 25 Pd    0.02547    0.01678   -0.00086
 26 Pd    0.02063    0.00498    0.04151
 27 Pd   -0.05300    0.02228    0.02207
 28 Pd    0.03228    0.01458   -0.00429
 29 Pd    0.04892   -0.00630   -0.00641
 30 Au   -0.01823    0.00832    0.02240
 31 Pd   -0.00967   -0.00346    0.03055
 32 Pd   -0.02699    0.00556   -0.00198
 33 Au   -0.02206    0.05840    0.01163
 34 Au   -0.00032    0.02434   -0.07739
 35 Pd   -0.00680    0.04565   -0.07689
 36 Pd    0.01306   -0.01564    0.05291
 37 Au    0.04505    0.00776    0.05108
 38 Au    0.01327   -0.02093   -0.01770
 39 Pd    0.03055   -0.05248   -0.00918
 40 Pd    0.03308    0.03742   -0.02428
 41 Pd    0.01502   -0.02822   -0.02874
 42 Pd   -0.03133    0.02637    0.04264
 43 Pd   -0.00527   -0.01643    0.02724
 44 Pd    0.00522    0.02146    0.00500
 45 Pd    0.03849   -0.02945    0.04180
 46 Pd   -0.03071    0.04312    0.04109
 47 Au   -0.03318    0.02343    0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369005   -0.038305   10.046077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091357    2.157199   10.088147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585705    4.050733   10.783666    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772703    1.838507   10.794548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287511    3.688614   11.525506    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474015    1.504055   11.395991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935946    3.338934   12.455680    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141501    1.136767   12.483767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700961    2.931683   13.261245    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868975    0.759984   13.262301    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406454    2.563995   14.099045    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599932    0.388287   14.108218    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059028    2.192557   14.954684    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306625    0.014119   14.964303    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783355    1.827413   15.782777    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597124    4.003562   15.769171    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521458    1.451745   16.552872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310048    3.630807   16.539081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193840    1.094849   17.487144    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977335    3.275075   17.493596    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884206    0.750054   18.202572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688544    2.926521   18.194244    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568793    0.419941   18.925320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364626    2.588432   18.908925    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876158    4.386393    9.972392    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705406    6.568106   10.050270    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172866    8.422453   10.809378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403024    6.222223   10.790243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825575    8.061626   11.478686    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041376    5.882903   11.521005    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540286    7.715235   12.457895    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722650    5.505892   12.443238    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280751    7.323686   13.262849    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489738    5.096904   13.259504    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955419    6.952498   14.083550    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177908    4.737826   14.084407    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677625    6.584817   14.979373    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.888641    4.367011   14.958697    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396131    6.238968   15.766637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174601    8.457076   15.779531    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107931    5.838145   16.580345    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896890    8.036991   16.584731    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803173    5.473684   17.499589    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574431    7.701474   17.491530    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481993    5.125213   18.202434    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266865    7.349232   18.216474    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.130568    4.758471   18.924029    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.944723    6.974358   19.031734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:46  -138.170338  -2.35
iter:   2 15:45:24  -139.783980  -2.48  -2.34
iter:   3 15:47:01  -138.688572  -2.72  -2.14
iter:   4 15:48:45  -137.568336  -3.46  -2.22
iter:   5 15:50:23  -137.543512  -4.17  -3.01
iter:   6 15:52:05  -137.539402c -4.63  -3.16
iter:   7 15:53:44  -137.536529c -4.63  -3.26
iter:   8 15:55:17  -137.535429c -4.94  -3.43
iter:   9 15:56:52  -137.538765c -5.33  -3.52
iter:  10 15:58:33  -137.534889c -5.48  -3.46
iter:  11 16:00:10  -137.535075c -5.61  -3.69
iter:  12 16:01:47  -137.534884c -5.88  -3.91
iter:  13 16:03:38  -137.534782c -6.29  -3.88
iter:  14 16:05:13  -137.534525c -6.40  -4.03c
iter:  15 16:06:49  -137.534887c -6.42  -4.16c
iter:  16 16:08:21  -137.534400c -6.68  -4.12c
iter:  17 16:09:54  -137.534531c -6.87  -4.26c
iter:  18 16:11:27  -137.534509c -7.28  -4.44c
iter:  19 16:12:58  -137.534535c -7.34  -4.49c
iter:  20 16:14:32  -137.534517c -7.32  -4.55c
iter:  21 16:16:02  -137.534591c -7.66c -4.72c

Converged after 21 iterations.

Dipole moment: (-154.380521, 0.874895, 0.006678) |e|*Ang

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

Kinetic:       -238.121317
Potential:      +34.743873
External:        +0.000000
XC:             +70.601070
Entropy (-ST):   -2.581209
Local:           -3.467612
--------------------------
Free energy:   -138.825196
Extrapolated:  -137.534591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42009    1.47127
  0   358     -0.41753    1.46126
  0   359     -0.39878    1.38438
  0   360     -0.36084    1.21218

  1   357     -0.36162    1.21592
  1   358     -0.33409    1.08156
  1   359     -0.32183    1.02040
  1   360     -0.31232    0.97291


Fermi level: -0.31774

No gap

Forces in eV/Ang:
  0 Pd   -0.01573   -0.01157   -0.00560
  1 Pd   -0.01932    0.00428   -0.00348
  2 Pd   -0.00861   -0.02964    0.01293
  3 Pd    0.01343    0.00999    0.00597
  4 Pd   -0.01610   -0.01275    0.00921
  5 Au    0.00969   -0.02027   -0.01275
  6 Pd   -0.00137   -0.02065    0.01498
  7 Pd    0.01674   -0.01509   -0.00264
  8 Pd   -0.01083    0.01025   -0.02477
  9 Au   -0.01893    0.01260   -0.00252
 10 Pd   -0.01313   -0.00096   -0.05404
 11 Au   -0.01215   -0.00844   -0.04627
 12 Pd    0.00991   -0.00357    0.02003
 13 Pd   -0.02271    0.00320    0.01683
 14 Pd    0.03527   -0.02608    0.00582
 15 Pd    0.01643   -0.01047   -0.00479
 16 Pd   -0.01212   -0.00211   -0.02322
 17 Pd   -0.00605   -0.00243   -0.00720
 18 Pd    0.00204    0.00466   -0.00697
 19 Pd   -0.00201    0.00287   -0.00928
 20 Pd    0.00221   -0.00173    0.00768
 21 Pd    0.00830    0.01235   -0.01638
 22 Pd    0.00020   -0.00943    0.02432
 23 Pd   -0.02018    0.01147   -0.00039
 24 Au   -0.01003    0.02141    0.01235
 25 Pd   -0.01825    0.03140   -0.01870
 26 Pd    0.01743    0.00377    0.02957
 27 Pd   -0.00156   -0.00586    0.03668
 28 Pd    0.03889    0.01194    0.01491
 29 Pd    0.01027   -0.01326    0.01584
 30 Au    0.00856   -0.00689    0.01848
 31 Pd    0.02821   -0.00124    0.00784
 32 Pd   -0.01461    0.01773   -0.00451
 33 Au   -0.02944    0.02875   -0.00990
 34 Au    0.00271   -0.01276   -0.03490
 35 Pd    0.01847    0.01545   -0.04130
 36 Pd   -0.00715    0.01168    0.01732
 37 Au   -0.00130    0.01067    0.02260
 38 Au    0.02727   -0.01922    0.01965
 39 Pd    0.02132   -0.02423    0.01611
 40 Pd   -0.01006    0.00336   -0.02380
 41 Pd    0.01142    0.01250   -0.01552
 42 Pd   -0.01859    0.01405    0.01166
 43 Pd   -0.00197   -0.00079    0.00457
 44 Pd   -0.00400    0.00469   -0.01309
 45 Pd   -0.00415   -0.01390    0.00064
 46 Pd   -0.00671    0.01352    0.02249
 47 Au    0.00476    0.00279    0.01424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369523   -0.041842   10.046259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089665    2.156524   10.089146    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583721    4.048016   10.783923    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773659    1.840782   10.794592    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284624    3.687639   11.523466    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475121    1.500983   11.388464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935651    3.337917   12.458713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141830    1.135641   12.485674    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699854    2.932775   13.256875    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866268    0.761741   13.261737    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404248    2.563836   14.089435    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597576    0.386880   14.099733    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061415    2.191845   14.958990    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304196    0.013462   14.968522    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788453    1.823296   15.783651    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599821    4.002078   15.768514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520675    1.450163   16.547765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310137    3.630176   16.535564    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194419    1.095285   17.489982    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977516    3.275337   17.495828    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884635    0.749054   18.205789    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689316    2.928085   18.193128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567474    0.420454   18.927400    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361259    2.590629   18.907677    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875094    4.388647    9.972952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704868    6.571449   10.048883    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175341    8.422817   10.813449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402044    6.221603   10.794334    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829930    8.063675   11.477335    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042938    5.881718   11.520030    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539770    7.715309   12.461532    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724746    5.506103   12.445130    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278245    7.325739   13.262165    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485635    5.101245   13.258175    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955744    6.951648   14.077554    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180110    4.740387   14.077878    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677126    6.585659   14.983602    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.889562    4.368181   14.963593    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400089    6.236305   15.769103    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177957    8.453422   15.781953    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108412    5.838833   16.576996    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898876    8.036914   16.582248    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800950    5.475269   17.504698    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574676    7.701003   17.495342    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481527    5.126370   18.201232    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266852    7.347514   18.218099    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.127971    4.760886   18.925822    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.943792    6.975559   19.034155    ( 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 16:18:27  -137.704731  -3.31
iter:   2 16:20:05  -141.371467  -2.70  -2.60
iter:   3 16:21:41  -137.612928  -3.11  -2.00
iter:   4 16:23:21  -137.542832  -3.99  -2.88
iter:   5 16:25:00  -137.539642c -4.73  -3.44
iter:   6 16:26:37  -137.538680c -5.37  -3.55
iter:   7 16:28:13  -137.538332c -5.47  -3.76
iter:   8 16:29:49  -137.538350c -6.02  -3.89
iter:   9 16:31:49  -137.538211c -6.28  -4.02c
iter:  10 16:33:38  -137.538683c -6.34  -4.14c
iter:  11 16:35:21  -137.538100c -6.66  -4.09c
iter:  12 16:37:02  -137.538322c -6.87  -4.30c
iter:  13 16:38:43  -137.538255c -7.28  -4.29c
iter:  14 16:40:25  -137.538206c -7.33  -4.51c
iter:  15 16:41:54  -137.538189c -7.28  -4.65c
iter:  16 16:43:14  -137.538191c -7.77c -4.82c

Converged after 16 iterations.

Dipole moment: (-154.342165, 1.148866, 0.005631) |e|*Ang

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

Kinetic:       -238.746988
Potential:      +35.271369
External:        +0.000000
XC:             +70.688587
Entropy (-ST):   -2.580682
Local:           -3.460817
--------------------------
Free energy:   -138.828532
Extrapolated:  -137.538191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42224    1.47331
  0   358     -0.41938    1.46215
  0   359     -0.39991    1.38224
  0   360     -0.36248    1.21229

  1   357     -0.36327    1.21603
  1   358     -0.33590    1.08248
  1   359     -0.32379    1.02211
  1   360     -0.31351    0.97071


Fermi level: -0.31937

No gap

Forces in eV/Ang:
  0 Pd   -0.00350   -0.00862   -0.00706
  1 Pd   -0.01139    0.00551   -0.00461
  2 Pd   -0.00360   -0.00572   -0.00451
  3 Pd   -0.00207    0.00011   -0.00691
  4 Pd   -0.00467   -0.01198    0.01021
  5 Au    0.01297   -0.00824   -0.00628
  6 Pd    0.00021   -0.00859   -0.00262
  7 Pd    0.00543   -0.00905   -0.01115
  8 Pd   -0.00967    0.00521    0.00350
  9 Au   -0.00158    0.00295    0.01621
 10 Pd    0.00236    0.00755   -0.01983
 11 Au   -0.00806    0.00901   -0.01619
 12 Pd   -0.00756   -0.00471    0.00483
 13 Pd    0.00101    0.00481    0.00516
 14 Pd    0.00761   -0.00263   -0.00546
 15 Pd    0.00268   -0.00071   -0.01549
 16 Pd   -0.00185    0.00241    0.00146
 17 Pd    0.00049   -0.00977    0.00241
 18 Pd   -0.00393    0.00201   -0.00839
 19 Pd   -0.00492    0.00088   -0.00740
 20 Pd    0.00091    0.00698   -0.00100
 21 Pd    0.00157    0.00359   -0.01061
 22 Pd    0.00698   -0.00560    0.00775
 23 Pd   -0.01101    0.00350   -0.00722
 24 Au   -0.00982    0.01458    0.01207
 25 Pd   -0.01082    0.01440   -0.01026
 26 Pd    0.01068    0.00223    0.00293
 27 Pd    0.00045   -0.00574    0.01210
 28 Pd    0.01382    0.00266    0.00634
 29 Pd    0.00367   -0.00551    0.00930
 30 Au    0.01589   -0.00250   -0.00765
 31 Pd    0.01071   -0.00577   -0.00710
 32 Pd    0.00055    0.00975    0.01876
 33 Au   -0.00072   -0.00109    0.01773
 34 Au   -0.00138   -0.00153   -0.01408
 35 Pd   -0.00873   -0.00657   -0.01756
 36 Pd    0.00402    0.00368    0.01437
 37 Au    0.00854   -0.01039    0.00244
 38 Au    0.00036   -0.00253   -0.01172
 39 Pd    0.00527   -0.00415   -0.00020
 40 Pd   -0.00470   -0.00078    0.00489
 41 Pd    0.00333    0.00766    0.00277
 42 Pd   -0.00909    0.01010    0.00535
 43 Pd   -0.00352    0.00602    0.00178
 44 Pd   -0.00927    0.00052   -0.00069
 45 Pd   -0.00425   -0.00006    0.00671
 46 Pd    0.00197    0.00382    0.00450
 47 Au    0.00613   -0.00161    0.00319

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.108    35.108   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    152.843   152.843   1.0% |
Hamiltonian:                                20.986     0.095   0.0% |
 Atomic:                                     2.943     1.358   0.0% |
  XC Correction:                             1.585     1.585   0.0% |
 Calculate atomic Hamiltonians:             12.133    12.133   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.746     5.746   0.0% |
LCAO initialization:                       134.264     0.411   0.0% |
 LCAO eigensolver:                           8.284     0.002   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.376     0.376   0.0% |
  Orbital Layouts:                           0.648     0.648   0.0% |
  Potential matrix:                          7.053     7.053   0.0% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             123.655   123.655   0.8% |
 Set positions (LCAO WFS):                   1.915     0.454   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.959     0.959   0.0% |
  ST tci:                                    0.398     0.398   0.0% |
  mktci:                                     0.101     0.101   0.0% |
PWDescriptor:                                0.705     0.705   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               14205.418   617.080   4.2% |-|
 Davidson:                               12100.871  2547.707  17.4% |------|
  Apply H:                                1075.001  1062.197   7.3% |--|
   HMM T:                                   12.805    12.805   0.1% |
  Subspace diag:                          2049.493     0.035   0.0% |
   calc_h_matrix:                         1426.550   362.637   2.5% ||
    Apply H:                              1063.913  1050.199   7.2% |--|
     HMM T:                                 13.714    13.714   0.1% |
   diagonalize:                             40.468    40.468   0.3% |
   rotate_psi:                             582.441   582.441   4.0% |-|
  calc. matrices:                         4463.636  2352.336  16.1% |-----|
   Apply H:                               2111.300  2085.671  14.3% |-----|
    HMM T:                                  25.628    25.628   0.2% |
  diagonalize:                             814.069   814.069   5.6% |-|
  rotate_psi:                             1150.965  1150.965   7.9% |--|
 Density:                                  935.036     0.008   0.0% |
  Atomic density matrices:                   4.714     4.714   0.0% |
  Mix:                                     309.625   309.625   2.1% ||
  Multipole moments:                         0.179     0.179   0.0% |
  Pseudo density:                          620.510   620.504   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              506.806     2.366   0.0% |
  Atomic:                                   84.698    48.216   0.3% |
   XC Correction:                           36.483    36.483   0.2% |
  Calculate atomic Hamiltonians:           281.069   281.069   1.9% ||
  Communicate:                               0.599     0.599   0.0% |
  Poisson:                                   1.590     1.590   0.0% |
  XC 3D grid:                              136.483   136.483   0.9% |
 Orthonormalize:                            45.626     0.003   0.0% |
  calc_s_matrix:                             7.838     7.838   0.1% |
  inverse-cholesky:                          0.622     0.622   0.0% |
  projections:                              24.788    24.788   0.2% |
  rotate_psi_s:                             12.375    12.375   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      60.088    60.088   0.4% |
-------------------------------------------------------------------
Total:                                             14609.452 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 16:43:35 2023
