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

User:   lacmarco@node040.cluster
Date:   Thu Mar 23 02:45:59 2023
Arch:   x86_64
Pid:    76255
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: 224.79 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          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 Au     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 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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 02:49:59  -177.715864
iter:   2 02:51:20  -170.979517  -1.28  -1.21
iter:   3 02:52:42  -178.209733  -1.51  -1.25
iter:   4 02:54:04  -160.208545  -1.49  -1.22
iter:   5 02:55:25  -149.248966  -0.65  -1.32
iter:   6 02:56:47  -144.617386  -1.50  -1.65
iter:   7 02:58:08  -140.993864  -2.13  -1.80
iter:   8 02:59:23  -139.485212  -1.91  -1.84
iter:   9 03:00:38  -139.162513  -2.54  -1.93
iter:  10 03:01:54  -137.779483  -2.36  -1.95
iter:  11 03:03:09  -137.727991  -2.58  -2.09
iter:  12 03:04:24  -137.527855c -3.21  -2.24
iter:  13 03:05:40  -137.660136c -3.39  -2.30
iter:  14 03:06:56  -137.567559c -3.19  -2.32
iter:  15 03:08:11  -137.481108c -3.31  -2.38
iter:  16 03:09:26  -137.266306c -3.61  -2.40
iter:  17 03:10:42  -137.209087c -3.54  -2.62
iter:  18 03:11:58  -137.189305c -3.62  -2.85
iter:  19 03:13:14  -137.198532c -3.98  -3.03
iter:  20 03:14:30  -137.186871c -4.82  -3.02
iter:  21 03:15:46  -137.181578c -4.63  -3.10
iter:  22 03:17:02  -137.180876c -4.83  -3.39
iter:  23 03:18:18  -137.180780c -5.52  -3.56
iter:  24 03:19:34  -137.180404c -5.83  -3.63
iter:  25 03:20:50  -137.180310c -5.66  -3.69
iter:  26 03:22:06  -137.182065c -5.81  -3.76
iter:  27 03:23:22  -137.180437c -6.23  -3.70
iter:  28 03:24:38  -137.180740c -6.48  -3.94
iter:  29 03:25:54  -137.180447c -6.44  -4.03c
iter:  30 03:27:10  -137.180338c -6.55  -4.18c
iter:  31 03:28:26  -137.180342c -7.01  -4.27c
iter:  32 03:29:41  -137.180841c -7.02  -4.30c
iter:  33 03:30:56  -137.180261c -7.08  -4.10c
iter:  34 03:32:04  -137.180351c -7.48c -4.37c

Converged after 34 iterations.

Dipole moment: (-156.772166, 0.718809, -0.057477) |e|*Ang

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

Kinetic:       -226.794112
Potential:      +25.594222
External:        +0.000000
XC:             +68.784433
Entropy (-ST):   -2.617021
Local:           -3.456385
--------------------------
Free energy:   -138.488862
Extrapolated:  -137.180351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36297    1.48317
  0   358     -0.35120    1.43678
  0   359     -0.32910    1.34324
  0   360     -0.29382    1.17938

  1   357     -0.30814    1.24771
  1   358     -0.28672    1.14483
  1   359     -0.26710    1.04771
  1   360     -0.24785    0.95153


Fermi level: -0.25755

No gap

Forces in eV/Ang:
  0 Pd    0.15860   -0.13545    0.38646
  1 Pd   -0.01024   -0.02857    0.41521
  2 Pd    0.00695    0.26347    0.07449
  3 Au   -0.09853   -0.03968   -0.44121
  4 Pd    0.07169    0.14654   -0.22654
  5 Au    0.15181   -0.00883   -0.59059
  6 Pd   -0.23554    0.09867   -0.12594
  7 Pd    0.11142    0.06138   -0.16821
  8 Pd    0.10489    0.05556    0.21393
  9 Pd   -0.04739   -0.12384    0.17504
 10 Pd   -0.04837    0.16418   -0.00150
 11 Pd   -0.15850   -0.01532    0.05204
 12 Pd    0.17741   -0.02756   -0.37924
 13 Au   -0.06296   -0.12958   -0.27812
 14 Pd   -0.02060   -0.01600   -0.06291
 15 Pd    0.07570   -0.03324   -0.15165
 16 Pd   -0.22107    0.03352    0.12089
 17 Au   -0.28544   -0.13745   -0.14845
 18 Au    0.19639   -0.20819    0.86206
 19 Pd    0.31235   -0.35223    0.43827
 20 Pd    0.06772    0.03358    0.00485
 21 Pd    0.08924   -0.11755   -0.07106
 22 Pd   -0.04818    0.16920   -0.33533
 23 Pd   -0.24402   -0.02500   -0.16213
 24 Pd    0.02311    0.05616    0.45834
 25 Pd    0.06157   -0.07960    0.46422
 26 Pd   -0.12714   -0.08179    0.14684
 27 Pd   -0.03022    0.02918    0.17479
 28 Pd   -0.06286   -0.24765   -0.20061
 29 Pd   -0.03421    0.04155   -0.25152
 30 Pd   -0.04414   -0.15429   -0.19275
 31 Pd   -0.00528    0.13248   -0.20157
 32 Pd    0.14481   -0.12346   -0.09808
 33 Pd    0.04736   -0.01298    0.00574
 34 Pd   -0.07640    0.17009   -0.33815
 35 Pd   -0.18239    0.03688   -0.30228
 36 Pd    0.20031   -0.00445   -0.36251
 37 Au    0.07540   -0.26216   -0.44911
 38 Pd   -0.19181    0.03256   -0.12700
 39 Pd    0.01695    0.11989   -0.20853
 40 Au   -0.19104    0.22553   -0.03345
 41 Au    0.10847    0.38490    0.08420
 42 Au    0.47236   -0.18639    0.95480
 43 Pd    0.14980   -0.11873    0.40407
 44 Pd   -0.15538    0.06670   -0.01374
 45 Pd   -0.10220    0.12621    0.01752
 46 Au   -0.04426    0.05526    0.46694
 47 Pd   -0.08931    0.16096   -0.02944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296746   -0.013545   10.038646    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075048    2.195788   10.041521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588801    4.057197   10.826835    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783068    1.828237   10.775265    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288055    3.679062   11.616119    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500880    1.464880   11.579714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950111    3.307835   12.445566    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189621    1.105460   12.441338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701003    2.937083   13.298940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890588    0.720497   13.295051    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378455    2.581503   14.096783    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572257    0.364908   14.102137    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093813    2.195889   14.878396    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274590   -0.012958   14.888507    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790861    1.830604   15.729415    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595676    4.027525   15.720542    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.463593    1.469116   16.567182    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.252342    3.650663   16.540248    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198118    1.078503   17.460685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004900    3.262744   17.418306    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902100    0.736239   18.194352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699437    2.919772   18.186760    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583289    0.383360   18.979720    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358891    2.562586   18.997040    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873569    4.402906   10.045834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672601    6.587975   10.046422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165765    8.419960   10.834071    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380270    6.232413   10.836865    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864973    8.036934   11.618712    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072651    5.867208   11.613621    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559624    7.679829   12.438885    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768323    5.509860   12.438003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295367    7.316471   13.267738    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490436    5.128874   13.278120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966025    6.979385   14.063118    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160240    4.767419   14.066705    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686475    6.595490   14.880069    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878798    4.371074   14.871409    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364112    6.232750   15.723006    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180174    8.440128   15.714853    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.056968    5.885606   16.551748    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882106    8.100189   16.563513    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.816088    5.477974   17.469959    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579018    7.683384   17.414887    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470161    5.136842   18.192492    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270666    7.341438   18.195618    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174053    4.769257   19.059947    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964734    6.978472   19.010309    ( 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 03:33:29  -157.557368  -1.28
iter:   2 03:34:26  -242.873471  -0.70  -1.60
iter:   3 03:35:24  -148.804635  -1.42  -1.25
iter:   4 03:36:26  -139.681237  -1.92  -1.83
iter:   5 03:37:45  -138.182591  -2.46  -2.17
iter:   6 03:39:05  -138.146328  -3.04  -2.34
iter:   7 03:40:24  -137.754770  -2.86  -2.33
iter:   8 03:41:44  -137.637655  -3.87  -2.51
iter:   9 03:43:04  -137.603201c -3.59  -2.66
iter:  10 03:44:24  -137.579312c -3.80  -2.77
iter:  11 03:45:43  -137.574649c -4.34  -2.95
iter:  12 03:47:02  -137.575601c -4.71  -3.02
iter:  13 03:48:15  -137.577811c -4.89  -3.00
iter:  14 03:49:30  -137.568008c -4.48  -3.05
iter:  15 03:50:45  -137.568349c -4.74  -3.28
iter:  16 03:51:59  -137.568021c -5.35  -3.41
iter:  17 03:53:14  -137.566624c -5.35  -3.44
iter:  18 03:54:29  -137.566084c -5.47  -3.61
iter:  19 03:55:44  -137.572054c -5.19  -3.61
iter:  20 03:57:02  -137.565771c -5.84  -3.42
iter:  21 03:58:17  -137.565821c -6.32  -3.93
iter:  22 03:59:33  -137.565869c -6.48  -4.01c
iter:  23 04:00:49  -137.565871c -6.54  -4.07c
iter:  24 04:02:06  -137.565729c -6.74  -4.13c
iter:  25 04:03:21  -137.566075c -6.93  -4.22c
iter:  26 04:04:38  -137.565642c -7.11  -4.16c
iter:  27 04:05:54  -137.565822c -7.14  -4.25c
iter:  28 04:07:10  -137.565898c -7.16  -4.42c
iter:  29 04:08:12  -137.565921c -7.40  -4.49c
iter:  30 04:09:10  -137.565872c -7.71c -4.60c

Converged after 30 iterations.

Dipole moment: (-154.915609, 1.742571, -0.064033) |e|*Ang

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

Kinetic:       -234.946505
Potential:      +32.465913
External:        +0.000000
XC:             +69.634374
Entropy (-ST):   -2.613614
Local:           -3.412847
--------------------------
Free energy:   -138.872679
Extrapolated:  -137.565872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36610    1.46422
  0   358     -0.35741    1.42948
  0   359     -0.33232    1.32194
  0   360     -0.29971    1.16912

  1   357     -0.31635    1.24861
  1   358     -0.29244    1.13361
  1   359     -0.27134    1.02888
  1   360     -0.25313    0.93793


Fermi level: -0.26556

No gap

Forces in eV/Ang:
  0 Pd    0.14438   -0.13945    0.15013
  1 Pd   -0.02904   -0.01499    0.17277
  2 Pd    0.01875    0.02821    0.08959
  3 Au    0.06844   -0.07110   -0.09223
  4 Pd   -0.04833    0.08673   -0.18682
  5 Au   -0.08439    0.06398   -0.26414
  6 Pd   -0.02121    0.01736   -0.09516
  7 Pd   -0.04760    0.02415    0.03886
  8 Pd    0.08354   -0.12911   -0.19111
  9 Pd    0.06796    0.05965   -0.12532
 10 Pd   -0.00864   -0.09549   -0.17045
 11 Pd    0.00953    0.04685   -0.17125
 12 Pd   -0.09207   -0.02797    0.02969
 13 Au   -0.01533    0.15244    0.05187
 14 Pd   -0.05054    0.05843   -0.03540
 15 Pd   -0.11759    0.07890   -0.03434
 16 Pd    0.15206   -0.05641   -0.07942
 17 Au    0.23102   -0.08135    0.06976
 18 Au   -0.02005    0.00716    0.29789
 19 Pd    0.00923    0.03696    0.13874
 20 Pd    0.04609   -0.02842    0.05847
 21 Pd    0.05314   -0.07336   -0.00399
 22 Pd   -0.01357    0.09508   -0.06147
 23 Pd   -0.13722    0.05724   -0.06613
 24 Pd    0.00096    0.04304    0.23833
 25 Pd    0.04672   -0.02675    0.15506
 26 Pd    0.01235   -0.05489    0.07648
 27 Pd    0.04078   -0.02865    0.06895
 28 Pd   -0.07204    0.03653   -0.17315
 29 Pd   -0.04230    0.02930   -0.23256
 30 Pd   -0.03744    0.05257   -0.01384
 31 Pd   -0.05030    0.00767    0.02727
 32 Pd    0.01366   -0.04586   -0.03842
 33 Pd    0.00752   -0.02368   -0.04579
 34 Pd    0.04589   -0.05123   -0.04077
 35 Pd   -0.01852    0.04262   -0.05329
 36 Pd   -0.14134   -0.07783    0.02378
 37 Au   -0.06841    0.20925    0.17093
 38 Pd   -0.05766    0.02905   -0.03927
 39 Pd   -0.09495    0.08493   -0.04428
 40 Au    0.18648   -0.13967   -0.03966
 41 Au    0.10433   -0.27583   -0.08330
 42 Au   -0.12744    0.01563    0.27171
 43 Pd    0.05457    0.00540    0.15984
 44 Pd    0.15541   -0.00114    0.05760
 45 Pd   -0.00719   -0.05307    0.04209
 46 Au   -0.06768    0.01914    0.08517
 47 Pd   -0.07780    0.10388   -0.06907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317152   -0.032820   10.065294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071475    2.193373   10.071464    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591117    4.066881   10.838911    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788483    1.819129   10.753900    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284282    3.692577   11.589193    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494945    1.471984   11.535019    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941912    3.312239   12.431592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186905    1.109727   12.441662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713132    2.923672   13.282316    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897203    0.724287   13.285002    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376281    2.574601   14.077244    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569463    0.369893   14.083818    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087626    2.192012   14.872500    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271293    0.001308   14.887627    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784573    1.836898   15.723823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584077    4.035738   15.712897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475574    1.463483   16.561057    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.271780    3.637988   16.544592    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200638    1.074221   17.515895    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013611    3.258341   17.444921    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909033    0.733810   18.201161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707704    2.908498   18.184562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580555    0.398386   18.964469    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337210    2.568523   18.985500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874244    4.409207   10.084335    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679456    6.582964   10.075540    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164062    8.411676   10.846420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384196    6.229849   10.849037    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855190    8.035044   11.593984    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066972    5.871578   11.580848    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554258    7.682062   12.432579    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762439    5.513985   12.436183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300479    7.308198   13.260938    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492457    5.125847   13.273022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969403    6.977691   14.050166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153651    4.773199   14.053200    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675212    6.586477   14.873906    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872818    4.388592   14.879960    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352814    6.236871   15.715401    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169725    8.452784   15.704676    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.073623    5.875152   16.546391    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896701    8.078062   16.556046    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.813082    5.475194   17.524446    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588933    7.681093   17.443078    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484135    5.138346   18.198745    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267338    7.338459   18.200863    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165226    4.772801   19.081135    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953644    6.994303   19.001684    ( 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 04:10:36  -146.498963  -1.79
iter:   2 04:11:34  -195.050433  -1.09  -1.79
iter:   3 04:12:52  -143.681876  -1.74  -1.40
iter:   4 04:14:14  -138.547260  -2.26  -1.99
iter:   5 04:15:36  -137.882535  -2.90  -2.40
iter:   6 04:16:57  -137.877576  -3.66  -2.62
iter:   7 04:18:18  -137.716801c -3.41  -2.63
iter:   8 04:19:40  -137.710235c -4.35  -2.91
iter:   9 04:21:03  -137.706628c -4.33  -2.94
iter:  10 04:22:25  -137.695419c -4.28  -3.05
iter:  11 04:23:47  -137.693932c -4.79  -3.22
iter:  12 04:25:08  -137.696464c -4.92  -3.32
iter:  13 04:26:30  -137.694315c -5.25  -3.22
iter:  14 04:27:53  -137.691284c -5.30  -3.43
iter:  15 04:29:15  -137.691425c -5.54  -3.60
iter:  16 04:30:33  -137.691196c -5.80  -3.62
iter:  17 04:31:46  -137.691069c -6.12  -3.78
iter:  18 04:33:01  -137.690748c -5.84  -3.76
iter:  19 04:34:17  -137.691531c -5.90  -4.04c
iter:  20 04:35:35  -137.690798c -6.76  -3.95
iter:  21 04:36:49  -137.690907c -7.05  -4.24c
iter:  22 04:38:05  -137.690927c -6.87  -4.29c
iter:  23 04:39:20  -137.690813c -6.84  -4.39c
iter:  24 04:40:37  -137.690829c -7.55c -4.55c

Converged after 24 iterations.

Dipole moment: (-155.653673, 1.466588, -0.068526) |e|*Ang

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

Kinetic:       -236.323538
Potential:      +33.407996
External:        +0.000000
XC:             +69.978627
Entropy (-ST):   -2.603802
Local:           -3.452013
--------------------------
Free energy:   -138.992730
Extrapolated:  -137.690829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37446    1.46570
  0   358     -0.36313    1.42021
  0   359     -0.33707    1.30735
  0   360     -0.30443    1.15323

  1   357     -0.32428    1.24835
  1   358     -0.29893    1.12624
  1   359     -0.27585    1.01153
  1   360     -0.25643    0.91465


Fermi level: -0.27354

No gap

Forces in eV/Ang:
  0 Pd    0.09670   -0.09147    0.01006
  1 Pd   -0.00608   -0.03711    0.00407
  2 Pd   -0.00355   -0.03452    0.00974
  3 Au    0.02272   -0.02737   -0.07156
  4 Pd   -0.04757    0.01736   -0.10051
  5 Au   -0.01010    0.00751   -0.17076
  6 Pd    0.04877    0.01613    0.13577
  7 Pd   -0.08647    0.00392    0.10572
  8 Pd   -0.07179   -0.01067   -0.10657
  9 Pd    0.02652    0.06906   -0.10323
 10 Pd   -0.00074   -0.00934   -0.10228
 11 Pd    0.03343   -0.00416   -0.12042
 12 Pd   -0.03529    0.06141    0.08017
 13 Au   -0.03490    0.00400    0.10016
 14 Pd    0.00383   -0.00236   -0.01345
 15 Pd   -0.00966    0.01552    0.04071
 16 Pd    0.08514   -0.03568   -0.15289
 17 Au    0.12112    0.00990   -0.02431
 18 Au   -0.00757    0.02842    0.13485
 19 Pd   -0.03719    0.04971    0.06605
 20 Pd    0.03909   -0.04831   -0.02757
 21 Pd    0.01002    0.01511   -0.04423
 22 Pd   -0.01001    0.01190   -0.01099
 23 Pd   -0.06514    0.07080    0.01602
 24 Pd    0.02535   -0.00124    0.02595
 25 Pd    0.03614   -0.00315   -0.02244
 26 Pd    0.05264    0.00395    0.00475
 27 Pd    0.03346   -0.03660   -0.01495
 28 Pd   -0.03004    0.05586   -0.10956
 29 Pd   -0.02336    0.01624   -0.11568
 30 Pd   -0.03274    0.09791    0.14960
 31 Pd   -0.05024   -0.03165    0.16725
 32 Pd   -0.03799    0.04258    0.04428
 33 Pd   -0.03620   -0.00476    0.01314
 34 Pd   -0.01774    0.00007   -0.02970
 35 Pd    0.01738   -0.01782    0.00356
 36 Pd   -0.03830    0.02845    0.08232
 37 Au   -0.03233   -0.00818    0.07701
 38 Pd    0.03572   -0.00393    0.01932
 39 Pd   -0.01475   -0.01776    0.05501
 40 Au   -0.01190   -0.06279    0.01132
 41 Au    0.02920   -0.09738   -0.12601
 42 Au   -0.03529   -0.00761    0.15349
 43 Pd    0.00430   -0.00237    0.04259
 44 Pd    0.09755   -0.02798   -0.01702
 45 Pd    0.07565   -0.09463   -0.02437
 46 Au   -0.02273    0.02810   -0.00774
 47 Pd   -0.08083    0.06599   -0.01638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340668   -0.054872   10.081266    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069158    2.186722   10.088118    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591527    4.068642   10.845655    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792546    1.811325   10.730193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276856    3.701852   11.561903    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493196    1.475556   11.486481    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943119    3.317424   12.444761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174678    1.112615   12.455123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708371    2.917923   13.263366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902893    0.734209   13.268449    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374782    2.572765   14.055181    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571356    0.370910   14.060217    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082427    2.199224   14.877344    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264214    0.005474   14.898471    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782587    1.838645   15.719042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579385    4.040579   15.714173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489618    1.456641   16.538011    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292989    3.633110   16.540780    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202890    1.074224   17.566393    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015234    3.259617   17.469699    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918104    0.726291   18.199675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713286    2.905139   18.176421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577500    0.407695   18.953145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.316776    2.580708   18.981624    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878478    4.412018   10.107835    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687992    6.579692   10.088634    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169546    8.408220   10.853434    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390134    6.223936   10.853458    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846462    8.039432   11.566497    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061070    5.876056   11.548906    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546976    7.695251   12.449726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752897    5.512512   12.457431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298594    7.309869   13.263707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488497    5.123889   13.273155    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967094    6.979199   14.036913    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151523    4.773161   14.045046    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668010    6.587293   14.879175    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866859    4.390516   14.888734    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351532    6.238202   15.713874    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163979    8.456288   15.706411    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075574    5.864983   16.545678    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.907624    8.060575   16.535979    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.812708    5.470755   17.578554    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595032    7.678437   17.464579    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501531    5.135638   18.198366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275900    7.325128   18.199433    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158145    4.778880   19.093521    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936696    7.011699   18.995787    ( 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 04:42:29  -139.417909  -2.04
iter:   2 04:43:45  -154.488199  -1.81  -2.14
iter:   3 04:45:01  -139.095642  -2.34  -1.69
iter:   4 04:46:17  -137.857861  -2.86  -2.28
iter:   5 04:47:34  -137.781419  -3.50  -2.74
iter:   6 04:48:50  -137.777049c -4.04  -2.94
iter:   7 04:50:06  -137.763739c -4.56  -2.99
iter:   8 04:51:22  -137.759476c -4.33  -3.14
iter:   9 04:52:39  -137.759831c -4.89  -3.33
iter:  10 04:53:54  -137.757999c -5.23  -3.39
iter:  11 04:55:10  -137.757540c -5.08  -3.53
iter:  12 04:56:26  -137.758027c -5.56  -3.70
iter:  13 04:57:43  -137.757125c -5.74  -3.78
iter:  14 04:58:59  -137.756954c -6.14  -3.65
iter:  15 05:00:15  -137.756839c -6.04  -3.92
iter:  16 05:01:31  -137.756829c -6.22  -4.11c
iter:  17 05:02:49  -137.756977c -6.68  -4.24c
iter:  18 05:03:59  -137.756959c -6.93  -4.26c
iter:  19 05:04:58  -137.756673c -6.84  -4.32c
iter:  20 05:05:56  -137.757002c -7.01  -4.18c
iter:  21 05:06:55  -137.756909c -7.19  -4.38c
iter:  22 05:07:53  -137.756893c -7.46c -4.62c

Converged after 22 iterations.

Dipole moment: (-156.230014, 2.201805, -0.069068) |e|*Ang

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

Kinetic:       -238.731258
Potential:      +35.314892
External:        +0.000000
XC:             +70.392213
Entropy (-ST):   -2.591344
Local:           -3.437068
--------------------------
Free energy:   -139.052565
Extrapolated:  -137.756893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38472    1.46985
  0   358     -0.36941    1.40810
  0   359     -0.34445    1.29909
  0   360     -0.31125    1.14156

  1   357     -0.33400    1.25082
  1   358     -0.30691    1.12022
  1   359     -0.28162    0.99436
  1   360     -0.26190    0.89615


Fermi level: -0.28275

No gap

Forces in eV/Ang:
  0 Pd    0.04116   -0.05106   -0.03057
  1 Pd    0.01678   -0.02800   -0.01035
  2 Pd   -0.03621   -0.02526   -0.03567
  3 Au   -0.02295    0.03372   -0.06835
  4 Pd    0.01613   -0.03698   -0.01952
  5 Au    0.03431   -0.02819   -0.08530
  6 Pd   -0.00861   -0.01970    0.05584
  7 Pd   -0.03348    0.01567    0.05921
  8 Pd   -0.04890    0.02200   -0.01530
  9 Pd   -0.03833    0.02957   -0.00492
 10 Pd   -0.03474    0.03457   -0.04965
 11 Pd   -0.00764    0.01929   -0.07887
 12 Pd    0.00351   -0.02480    0.08839
 13 Au    0.04430   -0.02519    0.12968
 14 Pd    0.02939   -0.04314   -0.01809
 15 Pd    0.02951   -0.01988    0.02469
 16 Pd    0.00691    0.01952   -0.05676
 17 Au   -0.02385   -0.01305   -0.02159
 18 Au   -0.00928    0.01140    0.03305
 19 Pd   -0.02047    0.01745    0.03259
 20 Pd    0.01399   -0.00157   -0.07644
 21 Pd   -0.01378    0.01518   -0.05959
 22 Pd    0.00440   -0.03543   -0.04704
 23 Pd    0.00320    0.03475    0.00671
 24 Pd    0.03643   -0.03180   -0.04240
 25 Pd    0.02371    0.00289    0.00282
 26 Pd    0.02481    0.03367   -0.02372
 27 Pd   -0.01482   -0.00496   -0.01122
 28 Pd    0.04204   -0.00597   -0.05246
 29 Pd    0.00425   -0.01387    0.00053
 30 Pd   -0.02770    0.01332    0.05793
 31 Pd   -0.00101    0.03869    0.06584
 32 Pd   -0.04086    0.05624    0.04493
 33 Pd   -0.04233    0.02618    0.03567
 34 Pd   -0.06136    0.02134   -0.02070
 35 Pd    0.00158    0.00799   -0.02318
 36 Pd    0.01779   -0.00556    0.10513
 37 Au    0.02792   -0.03159    0.13252
 38 Pd    0.03443   -0.02334    0.01586
 39 Pd    0.01852   -0.00280    0.03815
 40 Au    0.00898    0.00480    0.00201
 41 Au   -0.01440    0.00728   -0.03876
 42 Au   -0.01422    0.02693    0.04583
 43 Pd   -0.01398   -0.00641    0.00066
 44 Pd    0.00824   -0.01209   -0.04935
 45 Pd    0.02219   -0.01137   -0.03178
 46 Au    0.02418   -0.00966   -0.01161
 47 Pd   -0.00970    0.01857    0.00404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356081   -0.071038   10.086059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070260    2.180664   10.096418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587044    4.067503   10.844573    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791220    1.812359   10.710490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276554    3.701595   11.547330    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496695    1.473757   11.453883    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940689    3.316944   12.453656    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166487    1.116291   12.466731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702397    2.917360   13.253806    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900152    0.741390   13.261938    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369212    2.576142   14.039337    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570185    0.374587   14.040208    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080760    2.197145   14.889373    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267771    0.005208   14.918702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785071    1.834166   15.714313    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580447    4.040405   15.716520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495962    1.456624   16.523171    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298142    3.627846   16.537270    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202874    1.074854   17.594344    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014626    3.261219   17.485604    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923652    0.723697   18.189858    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714314    2.904401   18.165607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576786    0.407924   18.940815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307975    2.589675   18.979485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884757    4.409475   10.114989    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694707    6.578317   10.097707    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174009    8.410503   10.854198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390288    6.221288   10.855240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848250    8.039194   11.547730    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059121    5.876105   11.534876    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540309    7.700809   12.461097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749243    5.518227   12.471688    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293461    7.316586   13.269434    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481993    5.126457   13.277295    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958483    6.982489   14.028024    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149902    4.775193   14.037162    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666996    6.585342   14.893594    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868234    4.389099   14.910040    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353898    6.236047   15.714287    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163351    8.458979   15.710261    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079683    5.861541   16.544882    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.911030    8.053870   16.524160    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810794    5.472570   17.609244    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596509    7.676327   17.475418    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509364    5.133565   18.192452    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280618    7.319646   18.195527    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158105    4.779830   19.099191    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928921    7.021643   18.993359    ( 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 05:09:35  -137.973031  -2.47
iter:   2 05:10:56  -139.216294  -2.84  -2.59
iter:   3 05:12:17  -137.950293  -3.11  -2.22
iter:   4 05:13:38  -137.790281  -3.88  -2.64
iter:   5 05:14:59  -137.787879c -4.35  -3.21
iter:   6 05:16:21  -137.784402c -4.78  -3.18
iter:   7 05:17:43  -137.781843c -4.74  -3.37
iter:   8 05:19:04  -137.781563c -5.20  -3.54
iter:   9 05:20:26  -137.781710c -5.43  -3.65
iter:  10 05:21:49  -137.781213c -5.53  -3.79
iter:  11 05:23:10  -137.782009c -5.90  -3.87
iter:  12 05:24:33  -137.781398c -6.10  -3.90
iter:  13 05:25:50  -137.781265c -6.36  -4.10c
iter:  14 05:27:13  -137.781509c -6.57  -4.18c
iter:  15 05:28:29  -137.781254c -6.59  -4.20c
iter:  16 05:29:39  -137.781264c -6.97  -4.35c
iter:  17 05:30:55  -137.781300c -7.23  -4.41c
iter:  18 05:32:10  -137.781194c -7.28  -4.47c
iter:  19 05:33:25  -137.781289c -7.59c -4.48c

Converged after 19 iterations.

Dipole moment: (-155.654949, 2.978352, -0.066047) |e|*Ang

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

Kinetic:       -239.944190
Potential:      +36.273783
External:        +0.000000
XC:             +70.612245
Entropy (-ST):   -2.584647
Local:           -3.430803
--------------------------
Free energy:   -139.073612
Extrapolated:  -137.781289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39201    1.47433
  0   358     -0.37380    1.40080
  0   359     -0.34906    1.29216
  0   360     -0.31691    1.13924

  1   357     -0.34081    1.25398
  1   358     -0.31296    1.11982
  1   359     -0.28655    0.98835
  1   360     -0.26636    0.88788


Fermi level: -0.28888

No gap

Forces in eV/Ang:
  0 Pd    0.00183   -0.00441   -0.03316
  1 Pd    0.00341   -0.01717   -0.02576
  2 Pd   -0.00991   -0.01211   -0.01504
  3 Au    0.00367    0.01407   -0.01570
  4 Pd    0.00629   -0.02832    0.02407
  5 Au    0.02177   -0.02473   -0.02797
  6 Pd    0.00208    0.00967    0.04105
  7 Pd   -0.01885   -0.01225    0.01909
  8 Pd   -0.03416    0.04012    0.01024
  9 Pd   -0.03670   -0.00205    0.00830
 10 Pd   -0.01868    0.01356   -0.00468
 11 Pd    0.00921   -0.00247   -0.01319
 12 Pd    0.01532   -0.00780    0.04965
 13 Au    0.00498   -0.01817    0.04565
 14 Pd    0.03059   -0.02729   -0.02350
 15 Pd    0.02322   -0.02454   -0.00074
 16 Pd   -0.04189    0.01627    0.00499
 17 Au   -0.03602    0.00635   -0.02236
 18 Au   -0.01769    0.00895   -0.00510
 19 Pd   -0.01715   -0.00053    0.00581
 20 Pd   -0.00207    0.02366   -0.05707
 21 Pd   -0.01524    0.00507   -0.03663
 22 Pd    0.01602   -0.02801   -0.03541
 23 Pd    0.01953   -0.00154    0.01161
 24 Pd    0.01365   -0.00819   -0.03980
 25 Pd    0.01018   -0.00475   -0.01290
 26 Pd    0.01108    0.01365   -0.00120
 27 Pd   -0.01290   -0.01067    0.02206
 28 Pd    0.02495   -0.00158   -0.00235
 29 Pd    0.01528   -0.01464    0.05026
 30 Pd    0.01604    0.00142    0.03469
 31 Pd   -0.01289    0.00818    0.02860
 32 Pd   -0.03800    0.03467    0.00197
 33 Pd   -0.01994    0.02590    0.00200
 34 Pd   -0.02364    0.01013   -0.00125
 35 Pd    0.01185   -0.00142   -0.00112
 36 Pd    0.02284    0.00560    0.05778
 37 Au    0.02370   -0.03186    0.04014
 38 Pd    0.04369   -0.03013    0.01080
 39 Pd    0.03504   -0.02068    0.01971
 40 Au   -0.01803    0.01843    0.00276
 41 Au   -0.01274    0.04857   -0.01554
 42 Au    0.00239    0.02953   -0.00177
 43 Pd   -0.01715    0.00054   -0.01305
 44 Pd   -0.02612    0.00422   -0.03784
 45 Pd   -0.00732    0.01290   -0.02309
 46 Au    0.03196   -0.01365   -0.02255
 47 Pd    0.01958   -0.00422    0.02213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359277   -0.074673   10.082966    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070704    2.177547   10.094866    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585217    4.065603   10.842931    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791994    1.813922   10.705597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276909    3.698315   11.547342    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.499260    1.470773   11.444716    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940800    3.318037   12.459817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162444    1.115380   12.471364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697526    2.921471   13.252233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895618    0.742756   13.261006    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366054    2.577589   14.035358    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571434    0.375120   14.034449    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081645    2.195761   14.898102    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268925    0.003927   14.928179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789006    1.830429   15.710554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582741    4.037813   15.716821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492895    1.458276   16.520864    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296160    3.627575   16.534534    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200288    1.076400   17.598488    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012008    3.262104   17.488943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924417    0.726024   18.181564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712749    2.904682   18.159458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578657    0.404771   18.934643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.308615    2.591231   18.980466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887397    4.408227   10.111825    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697186    6.577478   10.097699    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176332    8.412362   10.854387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388985    6.219346   10.858390    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851306    8.039523   11.543850    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060530    5.874402   11.538005    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541126    7.702371   12.467391    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746794    5.519968   12.477912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287814    7.321858   13.270494    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478481    5.129957   13.277922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954577    6.983735   14.026739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151282    4.775505   14.035941    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668613    6.585327   14.903646    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870900    4.386432   14.919881    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359653    6.232084   15.715659    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167061    8.457116   15.713363    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079356    5.862204   16.544934    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.910402    8.056801   16.519800    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.809432    5.476861   17.613954    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594699    7.676264   17.475793    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508418    5.133665   18.187172    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280558    7.319913   18.192257    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161754    4.778317   19.097078    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.929834    7.023013   18.995393    ( 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 05:35:16  -138.211360  -3.08
iter:   2 05:36:32  -145.166806  -2.29  -2.40
iter:   3 05:37:48  -138.081335  -2.80  -1.86
iter:   4 05:39:04  -137.810500  -3.61  -2.60
iter:   5 05:40:20  -137.790512c -4.28  -3.16
iter:   6 05:41:36  -137.790877c -5.17  -3.44
iter:   7 05:42:52  -137.790073c -5.43  -3.54
iter:   8 05:44:07  -137.788897c -5.47  -3.68
iter:   9 05:45:23  -137.789138c -5.87  -3.82
iter:  10 05:46:38  -137.789055c -6.13  -4.00c
iter:  11 05:47:54  -137.789010c -6.43  -4.10c
iter:  12 05:49:08  -137.788899c -6.36  -4.11c
iter:  13 05:50:24  -137.788674c -6.82  -4.20c
iter:  14 05:51:40  -137.788933c -7.22  -4.45c
iter:  15 05:52:56  -137.788662c -6.96  -4.27c
iter:  16 05:54:10  -137.788684c -7.28  -4.66c
iter:  17 05:55:26  -137.788688c -7.89c -4.72c

Converged after 17 iterations.

Dipole moment: (-155.264797, 3.378858, -0.063992) |e|*Ang

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

Kinetic:       -240.025316
Potential:      +36.324100
External:        +0.000000
XC:             +70.630821
Entropy (-ST):   -2.583787
Local:           -3.426400
--------------------------
Free energy:   -139.080582
Extrapolated:  -137.788688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39340    1.47508
  0   358     -0.37540    1.40247
  0   359     -0.34968    1.28950
  0   360     -0.31913    1.14425

  1   357     -0.34208    1.25428
  1   358     -0.31457    1.12183
  1   359     -0.28796    0.98941
  1   360     -0.26811    0.89060


Fermi level: -0.29008

No gap

Forces in eV/Ang:
  0 Pd    0.00530   -0.01012   -0.01456
  1 Pd    0.00697   -0.00996    0.00512
  2 Pd   -0.00099   -0.00817   -0.00551
  3 Au    0.00438    0.00176   -0.00283
  4 Pd    0.00316   -0.01545    0.01283
  5 Au    0.00151   -0.00977   -0.01630
  6 Pd   -0.00360   -0.00762   -0.00119
  7 Pd   -0.00105    0.00426    0.00298
  8 Pd   -0.00848    0.00940   -0.00151
  9 Pd   -0.01260    0.00032    0.00434
 10 Pd   -0.01081    0.00161    0.00051
 11 Pd    0.00121    0.00207   -0.01159
 12 Pd    0.00673   -0.01211    0.02122
 13 Au    0.00030   -0.00222    0.02493
 14 Pd    0.00885   -0.00545   -0.02977
 15 Pd    0.01077   -0.00448   -0.01227
 16 Pd   -0.01446    0.01244    0.00175
 17 Au   -0.02293   -0.00269   -0.00742
 18 Au   -0.01222    0.00049   -0.00644
 19 Pd   -0.00159   -0.00152    0.01021
 20 Pd   -0.00187    0.00918   -0.02237
 21 Pd   -0.00675    0.00794   -0.01350
 22 Pd    0.00873   -0.00647   -0.01415
 23 Pd    0.00097    0.00361    0.00513
 24 Pd    0.00202   -0.00191   -0.00442
 25 Pd    0.00796   -0.00489    0.00835
 26 Pd    0.00721   -0.00239    0.00029
 27 Pd    0.00263   -0.00670    0.01431
 28 Pd    0.01059    0.00047   -0.00492
 29 Pd    0.00294   -0.00206    0.02634
 30 Pd    0.00068   -0.00749    0.00503
 31 Pd   -0.00196    0.01205    0.00475
 32 Pd   -0.00984    0.00855    0.00966
 33 Pd   -0.00767    0.00769    0.01062
 34 Pd   -0.00531    0.01063   -0.00000
 35 Pd   -0.00346    0.00011    0.00117
 36 Pd    0.01651   -0.00212    0.02535
 37 Au    0.00921   -0.00886    0.01627
 38 Pd    0.01203   -0.00592   -0.00686
 39 Pd    0.00364   -0.00659   -0.00454
 40 Au   -0.00032    0.01305    0.01129
 41 Au   -0.00997    0.01919   -0.00480
 42 Au    0.00016    0.00774   -0.00322
 43 Pd    0.00254   -0.00060   -0.00217
 44 Pd   -0.00739    0.00048   -0.00973
 45 Pd   -0.00427    0.00669   -0.00024
 46 Au    0.01355   -0.00340   -0.01490
 47 Pd    0.00395    0.00826    0.00999

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.471    26.471   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.446   118.446   1.0% |
Hamiltonian:                                17.466     0.127   0.0% |
 Atomic:                                     2.580     1.312   0.0% |
  XC Correction:                             1.268     1.268   0.0% |
 Calculate atomic Hamiltonians:              9.912     9.912   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.785     4.785   0.0% |
LCAO initialization:                       138.003     0.398   0.0% |
 LCAO eigensolver:                           7.188     0.003   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.487     0.487   0.0% |
  Potential matrix:                          6.535     6.535   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             129.015   129.015   1.1% |
 Set positions (LCAO WFS):                   1.403     0.310   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.770     0.770   0.0% |
  ST tci:                                    0.259     0.259   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.937     0.937   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               11042.760   279.327   2.5% ||
 Davidson:                                9418.786  1722.341  15.1% |-----|
  Apply H:                                 918.395   899.882   7.9% |--|
   HMM T:                                   18.512    18.512   0.2% |
  Subspace diag:                          1552.023     0.043   0.0% |
   calc_h_matrix:                         1153.805   253.219   2.2% ||
    Apply H:                               900.586   881.181   7.7% |--|
     HMM T:                                 19.406    19.406   0.2% |
   diagonalize:                             27.733    27.733   0.2% |
   rotate_psi:                             370.442   370.442   3.3% ||
  calc. matrices:                         3345.320  1528.990  13.4% |----|
   Apply H:                               1816.330  1778.830  15.6% |-----|
    HMM T:                                  37.500    37.500   0.3% |
  diagonalize:                            1183.479  1183.479  10.4% |---|
  rotate_psi:                              697.229   697.229   6.1% |-|
 Density:                                  847.685     0.010   0.0% |
  Atomic density matrices:                   2.232     2.232   0.0% |
  Mix:                                     344.140   344.140   3.0% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          501.159   501.149   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              469.571     2.747   0.0% |
  Atomic:                                   84.491    54.335   0.5% |
   XC Correction:                           30.157    30.157   0.3% |
  Calculate atomic Hamiltonians:           263.984   263.984   2.3% ||
  Communicate:                               0.110     0.110   0.0% |
  Poisson:                                   1.249     1.249   0.0% |
  XC 3D grid:                              116.991   116.991   1.0% |
 Orthonormalize:                            27.391     0.003   0.0% |
  calc_s_matrix:                             4.399     4.399   0.0% |
  inverse-cholesky:                          0.396     0.396   0.0% |
  projections:                              15.271    15.271   0.1% |
  rotate_psi_s:                              7.322     7.322   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.457    45.457   0.4% |
-------------------------------------------------------------------
Total:                                             11389.582 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 05:55:49 2023
