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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 06:11:02 2023
Arch:   x86_64
Pid:    49532
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: 224.05 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 Au     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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 06:13:50  -178.989309
iter:   2 06:14:49  -166.992290  -1.29  -1.20
iter:   3 06:15:48  -162.832121  -1.55  -1.27
iter:   4 06:16:47  -203.274022  -0.78  -1.30
iter:   5 06:17:48  -153.913407  -0.87  -1.25
iter:   6 06:18:47  -143.483633  -1.72  -1.70
iter:   7 06:19:46  -140.267009  -2.17  -1.79
iter:   8 06:21:01  -138.596708  -2.04  -1.86
iter:   9 06:22:23  -138.496553  -2.28  -1.99
iter:  10 06:23:45  -138.666029c -2.89  -2.10
iter:  11 06:25:07  -138.282221  -3.10  -2.09
iter:  12 06:26:28  -137.996615  -2.86  -2.19
iter:  13 06:27:50  -137.856246  -3.16  -2.34
iter:  14 06:29:13  -137.836905c -3.52  -2.53
iter:  15 06:30:35  -137.811969c -3.89  -2.60
iter:  16 06:31:58  -137.852902c -3.81  -2.70
iter:  17 06:33:20  -137.819394c -3.98  -2.69
iter:  18 06:34:38  -137.788156c -4.44  -2.76
iter:  19 06:35:54  -137.783240c -4.36  -2.97
iter:  20 06:37:11  -137.780028c -4.90  -3.07
iter:  21 06:38:29  -137.778851c -4.76  -3.21
iter:  22 06:39:45  -137.778690c -4.85  -3.32
iter:  23 06:41:02  -137.785801c -5.15  -3.46
iter:  24 06:42:18  -137.777576c -5.24  -3.22
iter:  25 06:43:35  -137.777143c -6.02  -3.66
iter:  26 06:44:51  -137.776960c -5.80  -3.72
iter:  27 06:46:08  -137.776713c -6.46  -3.84
iter:  28 06:47:25  -137.776738c -6.59  -3.90
iter:  29 06:48:39  -137.776636c -6.27  -3.94
iter:  30 06:49:38  -137.776683c -6.69  -4.03c
iter:  31 06:50:37  -137.776816c -6.83  -4.07c
iter:  32 06:51:35  -137.776907c -6.61  -4.22c
iter:  33 06:52:34  -137.776943c -7.02  -4.19c
iter:  34 06:53:33  -137.776913c -7.76c -4.52c

Converged after 34 iterations.

Dipole moment: (-157.567994, -0.233104, -0.098183) |e|*Ang

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

Kinetic:       -233.815026
Potential:      +30.249981
External:        +0.000000
XC:             +70.544737
Entropy (-ST):   -2.663402
Local:           -3.424904
--------------------------
Free energy:   -139.108615
Extrapolated:  -137.776913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40023    1.54429
  0   358     -0.37781    1.46065
  0   359     -0.35794    1.37892
  0   360     -0.30741    1.14515

  1   357     -0.31935    1.20299
  1   358     -0.31102    1.16275
  1   359     -0.27482    0.98322
  1   360     -0.27022    0.96022


Fermi level: -0.27818

No gap

Forces in eV/Ang:
  0 Pd    0.16091   -0.15038    0.35133
  1 Pd    0.20433   -0.12290    0.36791
  2 Au   -0.18463    0.13788   -0.52005
  3 Pd   -0.27950   -0.04876    0.05498
  4 Au    0.31260    0.16027   -0.56969
  5 Au   -0.02394   -0.25075   -0.77530
  6 Pd    0.07246    0.01178    0.01157
  7 Pd    0.18191   -0.12396    0.02055
  8 Pd   -0.22663    0.09799    0.25719
  9 Pd   -0.15023   -0.03378   -0.02406
 10 Pd    0.13802    0.09966    0.43414
 11 Au   -0.15558    0.10502    0.20961
 12 Pd   -0.06211   -0.07862   -0.26278
 13 Pd    0.22952    0.29278   -0.08395
 14 Pd   -0.04039    0.04226   -0.02657
 15 Pd   -0.06254   -0.25675    0.00305
 16 Pd    0.10366    0.04446    0.24208
 17 Pd   -0.12227   -0.31377   -0.07715
 18 Pd   -0.14402   -0.05430    0.18284
 19 Au    0.18790   -0.19146    0.48647
 20 Pd    0.07620    0.12041   -0.09275
 21 Pd    0.19183   -0.05937   -0.11863
 22 Pd   -0.00221    0.11790   -0.45694
 23 Pd   -0.12887   -0.02094   -0.43210
 24 Pd   -0.01702   -0.05105    0.42082
 25 Pd    0.02804    0.01600    0.44063
 26 Pd   -0.02058    0.03946    0.16957
 27 Pd    0.01119    0.26231    0.08486
 28 Pd   -0.20368   -0.13911   -0.39679
 29 Pd    0.05836    0.16128   -0.21891
 30 Pd    0.12936   -0.09038   -0.30743
 31 Pd   -0.23956    0.07449   -0.13901
 32 Pd    0.12561    0.06664   -0.13297
 33 Pd    0.05181    0.01105    0.05370
 34 Pd   -0.27615   -0.09197    0.00267
 35 Pd    0.16286   -0.00996    0.10522
 36 Au   -0.16926   -0.18970   -0.05565
 37 Pd   -0.05673   -0.06569   -0.28080
 38 Au    0.07785   -0.09180   -0.18922
 39 Pd    0.10391    0.23446   -0.22807
 40 Pd    0.28401   -0.02729   -0.31162
 41 Pd    0.02854    0.06888    0.16414
 42 Pd    0.22551   -0.05256    0.31228
 43 Pd   -0.09827    0.16215    0.44447
 44 Pd   -0.27051   -0.16355    0.03088
 45 Au   -0.33332    0.42477    0.47509
 46 Au   -0.14312   -0.18796    0.25476
 47 Au    0.26601    0.11363    0.11684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296977   -0.015038   10.035133    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096505    2.186355   10.036791    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.569644    4.044637   10.767382    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764971    1.827328   10.824885    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312146    3.680435   11.581804    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483306    1.440688   11.561243    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980911    3.299145   12.459317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.196670    1.086927   12.460215    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667850    2.941325   13.303266    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880305    0.729504   13.275140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397095    2.575052   14.140347    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.572549    0.376943   14.117894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069861    2.190783   14.890042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303838    0.029278   14.907925    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788881    1.836431   15.733049    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581853    4.005174   15.736012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496066    1.470209   16.579301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268659    3.633031   16.547378    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164077    1.093892   17.392764    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992455    3.278822   17.423126    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902947    0.744923   18.184591    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709697    2.925589   18.182003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587886    0.378231   18.967559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370406    2.562992   18.970043    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869556    4.392185   10.042082    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669248    6.597535   10.044063    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176421    8.432086   10.836343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384412    6.255725   10.827872    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850890    8.047787   11.599094    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081908    5.879182   11.616882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.576973    7.686220   12.427417    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744895    5.504061   12.444259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293447    7.335480   13.264250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490881    5.131277   13.282916    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946050    6.953179   14.097200    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194765    4.762735   14.107455    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649518    6.576966   14.910754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865585    4.390721   14.888239    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391078    6.220315   15.716785    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188870    8.451585   15.712899    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104473    5.860324   16.523931    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874112    8.068586   16.571507    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791403    5.491356   17.405708    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554210    7.711473   17.418927    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458649    5.113817   18.196954    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247554    7.371293   18.241375    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164167    4.744935   19.038729    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.000266    6.973739   19.024937    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:55:32  -146.540561  -1.37
iter:   2 06:57:09  -184.922916  -1.18  -1.78
iter:   3 06:58:45  -143.272593  -1.74  -1.45
iter:   4 07:00:09  -138.972310  -2.15  -1.97
iter:   5 07:01:33  -138.438179  -2.82  -2.30
iter:   6 07:02:57  -138.412318  -3.01  -2.44
iter:   7 07:04:21  -138.292992c -3.33  -2.46
iter:   8 07:05:45  -138.173565c -3.90  -2.54
iter:   9 07:07:07  -138.162251c -3.80  -2.78
iter:  10 07:08:30  -138.152749c -4.06  -2.86
iter:  11 07:09:53  -138.147800c -4.64  -3.00
iter:  12 07:11:16  -138.145132c -4.66  -3.08
iter:  13 07:12:39  -138.166828c -4.76  -3.17
iter:  14 07:14:03  -138.145304c -4.58  -2.99
iter:  15 07:15:25  -138.144168c -5.10  -3.30
iter:  16 07:16:49  -138.144592c -5.38  -3.45
iter:  17 07:18:12  -138.143655c -5.50  -3.51
iter:  18 07:19:35  -138.143221c -5.64  -3.65
iter:  19 07:20:55  -138.144362c -5.68  -3.78
iter:  20 07:22:13  -138.143075c -6.11  -3.62
iter:  21 07:23:31  -138.142839c -6.24  -3.87
iter:  22 07:24:50  -138.142994c -6.32  -3.96
iter:  23 07:26:09  -138.142753c -6.47  -4.00c
iter:  24 07:27:28  -138.142717c -6.73  -4.13c
iter:  25 07:28:49  -138.142819c -6.98  -4.20c
iter:  26 07:30:08  -138.142726c -7.01  -4.13c
iter:  27 07:31:27  -138.142682c -7.23  -4.18c
iter:  28 07:32:47  -138.142768c -7.21  -4.34c
iter:  29 07:34:05  -138.142722c -7.36  -4.38c
iter:  30 07:35:25  -138.142740c -7.62c -4.50c

Converged after 30 iterations.

Dipole moment: (-154.443441, -1.186556, -0.097680) |e|*Ang

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

Kinetic:       -241.618097
Potential:      +36.792188
External:        +0.000000
XC:             +71.401472
Entropy (-ST):   -2.664158
Local:           -3.386225
--------------------------
Free energy:   -139.474819
Extrapolated:  -138.142740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40454    1.53737
  0   358     -0.38245    1.45425
  0   359     -0.36607    1.38688
  0   360     -0.30929    1.12362

  1   357     -0.32275    1.18921
  1   358     -0.31748    1.16372
  1   359     -0.28192    0.98736
  1   360     -0.27680    0.96182


Fermi level: -0.28444

No gap

Forces in eV/Ang:
  0 Pd    0.19441   -0.07986    0.09305
  1 Pd    0.13179   -0.12440    0.17165
  2 Au    0.07341   -0.07518   -0.11811
  3 Pd   -0.03628   -0.03277    0.10156
  4 Au   -0.06803    0.05716   -0.22869
  5 Au   -0.10114    0.09401   -0.23771
  6 Pd   -0.04252    0.03319    0.05830
  7 Pd   -0.10722    0.08354    0.03356
  8 Pd    0.08944    0.01427   -0.11214
  9 Pd    0.05457   -0.01260   -0.03341
 10 Pd   -0.01504    0.02163   -0.18451
 11 Au    0.05391   -0.00273   -0.13618
 12 Pd    0.06357    0.06986    0.01167
 13 Pd   -0.02850   -0.03793   -0.01228
 14 Pd   -0.08530    0.04798    0.02287
 15 Pd   -0.06224   -0.04690   -0.00113
 16 Pd    0.02377   -0.10373   -0.05135
 17 Pd    0.14225   -0.00806    0.05919
 18 Pd    0.01435   -0.00403    0.09071
 19 Au   -0.00460    0.01321    0.19932
 20 Pd    0.00883   -0.02236   -0.04004
 21 Pd    0.05407   -0.02092   -0.03534
 22 Pd   -0.00865    0.10330   -0.16804
 23 Pd   -0.05610   -0.00893   -0.16029
 24 Pd   -0.08922   -0.03165    0.20106
 25 Pd   -0.01248    0.04881    0.18463
 26 Pd    0.03192   -0.01483    0.02941
 27 Pd    0.06018    0.01996    0.03751
 28 Pd   -0.10272    0.00769   -0.13693
 29 Pd   -0.02343    0.08702   -0.15627
 30 Pd   -0.07932    0.02677    0.14056
 31 Pd   -0.06297    0.06266    0.02636
 32 Pd    0.02270   -0.04477   -0.01760
 33 Pd    0.02965   -0.13837   -0.14577
 34 Pd   -0.04318    0.04834   -0.06954
 35 Pd    0.02615   -0.07039   -0.10482
 36 Au   -0.02211    0.04673    0.03051
 37 Pd   -0.05416   -0.08007    0.03032
 38 Au    0.02014    0.09060    0.14747
 39 Pd    0.00413    0.03125    0.03895
 40 Pd    0.06685   -0.03393    0.14449
 41 Pd    0.03033   -0.03917   -0.00347
 42 Pd    0.08341   -0.04090    0.14942
 43 Pd    0.00184   -0.03056    0.12938
 44 Pd   -0.02913    0.02135   -0.04429
 45 Au   -0.02966    0.01908    0.17673
 46 Au   -0.10170    0.08022   -0.07025
 47 Au   -0.01602   -0.02239   -0.01972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322594   -0.027100   10.052402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115611    2.169599   10.063533    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574837    4.038384   10.744108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755635    1.822615   10.837737    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.309916    3.690030   11.544724    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471069    1.447078   11.519357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977273    3.303232   12.466329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187483    1.094410   12.464505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674147    2.944779   13.294879    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883928    0.727417   13.270803    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397861    2.579396   14.126747    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.575999    0.378542   14.105833    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076143    2.197498   14.886605    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304704    0.030198   14.904960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778193    1.842800   15.735233    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573450    3.995015   15.735935    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500731    1.458919   16.577730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283022    3.626363   16.552875    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163122    1.092431   17.406684    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995350    3.276867   17.455261    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905369    0.744512   18.178226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719506    2.922064   18.175715    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586837    0.392435   18.939612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361509    2.561568   18.943454    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858836    4.387560   10.073222    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668304    6.603521   10.073647    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179769    8.431076   10.842870    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391637    6.262843   10.833798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835188    8.046145   11.575875    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080240    5.892278   11.594654    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570082    7.687693   12.438202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733175    5.512731   12.444796    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298388    7.331473   13.259769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495286    5.115335   13.266890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.935971    6.957140   14.089135    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200790    4.754341   14.097147    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.643848    6.578954   14.913297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858231    4.380181   14.886650    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394850    6.229208   15.730535    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191248    8.459511   15.713280    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117457    5.855867   16.535099    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878172    8.065273   16.574099    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805251    5.485625   17.428841    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552630    7.710868   17.442135    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450312    5.113322   18.192351    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.238008    7.381273   18.270667    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.149690    4.750862   19.035185    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.003253    6.973202   19.024770    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:37:17  -140.136647  -2.01
iter:   2 07:38:16  -150.436327  -1.83  -2.12
iter:   3 07:39:15  -139.416443  -2.26  -1.77
iter:   4 07:40:14  -138.368374  -2.90  -2.27
iter:   5 07:41:13  -138.279073  -3.48  -2.71
iter:   6 07:42:13  -138.279869c -3.92  -2.85
iter:   7 07:43:10  -138.247711c -4.38  -2.90
iter:   8 07:44:10  -138.242157c -4.42  -3.08
iter:   9 07:45:09  -138.241810c -4.57  -3.24
iter:  10 07:46:09  -138.242443c -5.13  -3.36
iter:  11 07:47:29  -138.240653c -5.40  -3.36
iter:  12 07:48:52  -138.239994c -5.10  -3.51
iter:  13 07:50:15  -138.240104c -5.61  -3.70
iter:  14 07:51:34  -138.240004c -5.92  -3.80
iter:  15 07:52:52  -138.239861c -6.04  -3.85
iter:  16 07:54:13  -138.239612c -6.01  -3.96
iter:  17 07:55:32  -138.239648c -6.35  -4.02c
iter:  18 07:56:46  -138.239465c -6.77  -4.11c
iter:  19 07:58:07  -138.239489c -6.99  -4.26c
iter:  20 07:59:28  -138.239467c -7.16  -4.32c
iter:  21 08:00:49  -138.239498c -7.13  -4.39c
iter:  22 08:02:09  -138.239464c -7.39  -4.39c
iter:  23 08:03:29  -138.239499c -7.46c -4.58c

Converged after 23 iterations.

Dipole moment: (-154.095204, -0.764645, -0.094997) |e|*Ang

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

Kinetic:       -241.497399
Potential:      +36.542038
External:        +0.000000
XC:             +71.462647
Entropy (-ST):   -2.654707
Local:           -3.419432
--------------------------
Free energy:   -139.566853
Extrapolated:  -138.239499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40976    1.53407
  0   358     -0.38842    1.45351
  0   359     -0.37064    1.38012
  0   360     -0.31700    1.13122

  1   357     -0.32733    1.18162
  1   358     -0.32057    1.14873
  1   359     -0.28771    0.98556
  1   360     -0.28161    0.95509


Fermi level: -0.29060

No gap

Forces in eV/Ang:
  0 Pd    0.11450   -0.03693    0.03961
  1 Pd    0.05603   -0.08077    0.05119
  2 Au    0.00845   -0.00959   -0.08760
  3 Pd    0.04691    0.00293    0.04517
  4 Au   -0.02646    0.00708   -0.15233
  5 Au   -0.02654    0.00576   -0.13031
  6 Pd   -0.06296    0.02421    0.07309
  7 Pd   -0.11134    0.06984    0.06517
  8 Pd    0.06006    0.00029   -0.10282
  9 Pd    0.03046    0.01969    0.01878
 10 Pd   -0.01220   -0.00987   -0.15443
 11 Au    0.00994    0.02352   -0.12254
 12 Pd    0.00464    0.00892    0.07728
 13 Pd   -0.02304   -0.04374    0.03319
 14 Pd   -0.00096   -0.01102   -0.02670
 15 Pd    0.03897    0.04237   -0.05521
 16 Pd    0.02497   -0.05658   -0.23362
 17 Pd    0.07629    0.05337   -0.07019
 18 Pd    0.05224   -0.02011    0.02157
 19 Au   -0.00414    0.04014    0.12503
 20 Pd   -0.01392   -0.05537    0.00237
 21 Pd   -0.02691    0.00428   -0.00832
 22 Pd   -0.03592    0.03667    0.00011
 23 Pd   -0.00818    0.01824   -0.02155
 24 Pd   -0.04086   -0.02808    0.07245
 25 Pd    0.01299    0.01883    0.07233
 26 Pd    0.02743   -0.02584   -0.01237
 27 Pd    0.00623   -0.03497   -0.00036
 28 Pd   -0.00919    0.05616   -0.05126
 29 Pd   -0.04389    0.01136   -0.08919
 30 Pd   -0.06393    0.05978    0.14863
 31 Pd    0.01206    0.01188    0.10366
 32 Pd   -0.05001   -0.04007    0.06077
 33 Pd   -0.00385   -0.01847   -0.01438
 34 Pd    0.02177    0.01635   -0.00891
 35 Pd   -0.06164    0.02044   -0.05383
 36 Au    0.03106   -0.03225    0.06124
 37 Pd    0.00785    0.02538    0.09555
 38 Au    0.01428    0.00004    0.04062
 39 Pd   -0.02635   -0.04239    0.06531
 40 Pd    0.00177   -0.01190    0.07483
 41 Pd    0.00933   -0.05158   -0.10653
 42 Pd    0.00272   -0.01809    0.04826
 43 Pd    0.03489   -0.06287    0.03655
 44 Pd    0.04330    0.04418   -0.02912
 45 Au    0.02555   -0.01856    0.10557
 46 Au   -0.08204    0.09570   -0.03507
 47 Au   -0.03724   -0.00870   -0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354765   -0.040514   10.071293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136005    2.147373   10.088793    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576073    4.035859   10.712517    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755221    1.820302   10.851555    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308836    3.697655   11.495806    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460944    1.447535   11.469056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966464    3.309135   12.481419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167843    1.107374   12.477211    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683626    2.947700   13.277980    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888457    0.729191   13.271543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398092    2.581105   14.101556    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577074    0.384458   14.083462    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078900    2.200917   14.893970    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304461    0.027495   14.907837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772664    1.844473   15.731567    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575087    3.993803   15.727054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508250    1.445302   16.542657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300159    3.627735   16.543030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169170    1.087805   17.418899    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998509    3.279880   17.496434    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905244    0.737027   18.174487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722180    2.920364   18.169943    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580550    0.406341   18.920873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354442    2.563580   18.922176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847183    4.380265   10.104601    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670344    6.609474   10.104570    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185424    8.426988   10.846101    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396056    6.263945   10.837556    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.823880    8.052578   11.551810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073203    5.902189   11.567314    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558407    7.696771   12.462886    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726608    5.519562   12.459864    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294255    7.324104   13.265744    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497352    5.105303   13.258048    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.931218    6.960330   14.084090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195774    4.753702   14.085232    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.644017    6.572121   14.923559    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855409    4.378620   14.897552    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.399896    6.232006   15.740756    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189474    8.459412   15.720910    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.127417    5.851571   16.548019    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881893    8.056395   16.560322    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814971    5.479418   17.451252    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556216    7.702647   17.464467    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.449889    5.118019   18.185997    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233339    7.388489   18.307269    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.128021    4.766429   19.031351    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002173    6.973081   19.025585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:05:28  -138.823493  -2.02
iter:   2 08:06:49  -142.318038  -2.37  -2.39
iter:   3 08:08:10  -138.662338  -2.69  -2.00
iter:   4 08:09:31  -138.328122  -3.43  -2.51
iter:   5 08:10:51  -138.325077c -3.90  -2.94
iter:   6 08:12:13  -138.311897c -4.29  -2.95
iter:   7 08:13:29  -138.311835c -4.38  -3.11
iter:   8 08:14:42  -138.307414c -4.67  -3.19
iter:   9 08:15:58  -138.307437c -4.97  -3.38
iter:  10 08:17:14  -138.310059c -5.07  -3.48
iter:  11 08:18:31  -138.306144c -5.29  -3.33
iter:  12 08:19:49  -138.306054c -5.58  -3.68
iter:  13 08:21:05  -138.306016c -5.77  -3.73
iter:  14 08:22:21  -138.305928c -6.03  -3.86
iter:  15 08:23:33  -138.305717c -5.96  -3.85
iter:  16 08:24:32  -138.305664c -6.38  -4.15c
iter:  17 08:25:30  -138.305602c -6.55  -4.03c
iter:  18 08:26:28  -138.305534c -6.89  -4.25c
iter:  19 08:27:27  -138.305540c -6.73  -4.34c
iter:  20 08:28:25  -138.305530c -7.17  -4.42c
iter:  21 08:29:24  -138.305559c -7.25  -4.46c
iter:  22 08:30:22  -138.305551c -7.50c -4.57c

Converged after 22 iterations.

Dipole moment: (-154.006255, -0.058530, -0.091490) |e|*Ang

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

Kinetic:       -242.538476
Potential:      +37.301782
External:        +0.000000
XC:             +71.650875
Entropy (-ST):   -2.640491
Local:           -3.399486
--------------------------
Free energy:   -139.625796
Extrapolated:  -138.305551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41788    1.52903
  0   358     -0.39696    1.44961
  0   359     -0.37846    1.37284
  0   360     -0.33005    1.14852

  1   357     -0.33638    1.17932
  1   358     -0.32588    1.12809
  1   359     -0.29886    0.99371
  1   360     -0.28775    0.93821


Fermi level: -0.30012

No gap

Forces in eV/Ang:
  0 Pd    0.01082   -0.00632    0.00265
  1 Pd   -0.00813   -0.02978   -0.03934
  2 Au   -0.02439    0.04193   -0.02963
  3 Pd    0.05323    0.04472   -0.01988
  4 Au   -0.01231   -0.03874   -0.05408
  5 Au    0.06951   -0.03014   -0.05569
  6 Pd   -0.04505    0.00702    0.08007
  7 Pd   -0.02128    0.00570    0.04943
  8 Pd   -0.00394    0.02785   -0.04075
  9 Pd   -0.06965    0.00918    0.04873
 10 Pd    0.00511    0.00137   -0.09746
 11 Au   -0.02243   -0.01091   -0.08130
 12 Pd   -0.02039   -0.01809    0.10015
 13 Pd   -0.00231   -0.03940    0.05965
 14 Pd    0.03630   -0.00885   -0.01061
 15 Pd    0.07552    0.01146   -0.03589
 16 Pd    0.01966    0.02585   -0.09833
 17 Pd   -0.00053    0.01311   -0.07640
 18 Pd    0.01400    0.00702   -0.01543
 19 Au   -0.01659    0.01324    0.03696
 20 Pd    0.00051   -0.02979    0.01289
 21 Pd   -0.01149   -0.00172   -0.03841
 22 Pd   -0.01793   -0.01151    0.00580
 23 Pd    0.01028    0.00754   -0.02686
 24 Pd    0.01491   -0.01623   -0.02067
 25 Pd    0.03230    0.00182    0.00124
 26 Pd    0.00784   -0.02176    0.02360
 27 Pd   -0.06438   -0.04253    0.00082
 28 Pd    0.04887    0.01424    0.02751
 29 Pd   -0.01136   -0.02649    0.02141
 30 Pd    0.00499    0.02737    0.04736
 31 Pd    0.02879   -0.02056    0.07015
 32 Pd   -0.05023    0.03410    0.04691
 33 Pd   -0.02342    0.04643   -0.00896
 34 Pd    0.02128   -0.00813    0.00752
 35 Pd   -0.04937    0.04866   -0.02042
 36 Au    0.04437   -0.00192    0.06984
 37 Pd    0.01354    0.02618    0.10335
 38 Au    0.02544   -0.01683    0.01187
 39 Pd   -0.01980   -0.07407    0.04534
 40 Pd   -0.03643    0.00551   -0.00483
 41 Pd    0.00442   -0.01742   -0.06118
 42 Pd   -0.04608    0.00991   -0.00769
 43 Pd    0.01167   -0.00871   -0.01649
 44 Pd    0.04192    0.00327   -0.00717
 45 Au    0.02537   -0.01143    0.02800
 46 Au   -0.03830    0.04276    0.01069
 47 Au   -0.00601    0.01688   -0.00426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367417   -0.046420   10.079016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142771    2.135870   10.094093    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573924    4.039818   10.697526    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759884    1.824755   10.854120    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306945    3.696086   11.471585    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465753    1.444656   11.443121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957938    3.311971   12.496134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159873    1.111824   12.486903    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685811    2.952735   13.268185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880631    0.730240   13.277173    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399138    2.582616   14.081941    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574828    0.384528   14.066521    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077927    2.200435   14.907453    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304578    0.022371   14.915498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774202    1.844980   15.729939    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583519    3.992667   15.720733    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513276    1.444011   16.523446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305960    3.627931   16.532251    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171710    1.087543   17.422148    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997714    3.281516   17.515892    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905888    0.731834   18.174086    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723417    2.919028   18.162395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576850    0.410385   18.911937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352536    2.564608   18.908793    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844837    4.375805   10.114429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674808    6.612033   10.116910    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188131    8.423231   10.851359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389857    6.260334   10.839668    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824809    8.055081   11.545857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070183    5.903372   11.560404    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555727    7.702185   12.475368    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726510    5.519954   12.471729    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288077    7.326551   13.271895    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495608    5.106352   13.252031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.930745    6.960532   14.082515    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189825    4.758253   14.078413    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.648513    6.570837   14.935054    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855096    4.379525   14.912444    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405029    6.232017   15.746760    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187171    8.451557   15.728042    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.127426    5.850578   16.551605    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884015    8.051921   16.550552    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813771    5.478370   17.459406    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557939    7.700119   17.471625    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453275    5.118975   18.183006    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233460    7.390863   18.324129    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.115939    4.775828   19.031662    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002142    6.975317   19.025277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:31:50  -138.458210  -2.55
iter:   2 08:32:56  -139.465189  -3.00  -2.70
iter:   3 08:34:18  -138.403188  -3.30  -2.22
iter:   4 08:35:40  -138.334894  -4.25  -2.83
iter:   5 08:37:02  -138.333317c -4.56  -3.20
iter:   6 08:38:25  -138.330261c -4.90  -3.27
iter:   7 08:39:48  -138.328981c -4.92  -3.36
iter:   8 08:41:09  -138.328897c -5.13  -3.52
iter:   9 08:42:32  -138.328770c -5.42  -3.64
iter:  10 08:43:55  -138.328444c -5.65  -3.76
iter:  11 08:45:19  -138.328304c -5.93  -3.80
iter:  12 08:46:43  -138.328147c -6.25  -3.96
iter:  13 08:48:06  -138.328017c -6.18  -4.07c
iter:  14 08:49:30  -138.327989c -6.53  -4.27c
iter:  15 08:50:53  -138.327927c -6.75  -4.35c
iter:  16 08:52:17  -138.327934c -6.98  -4.33c
iter:  17 08:53:41  -138.327949c -7.18  -4.46c
iter:  18 08:55:05  -138.327950c -7.41c -4.55c

Converged after 18 iterations.

Dipole moment: (-153.544280, 0.534935, -0.089272) |e|*Ang

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

Kinetic:       -242.886565
Potential:      +37.553517
External:        +0.000000
XC:             +71.703723
Entropy (-ST):   -2.633331
Local:           -3.381959
--------------------------
Free energy:   -139.644615
Extrapolated:  -138.327950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42120    1.52411
  0   358     -0.40147    1.44893
  0   359     -0.38147    1.36561
  0   360     -0.33709    1.16009

  1   357     -0.34105    1.17928
  1   358     -0.32850    1.11794
  1   359     -0.30518    1.00191
  1   360     -0.28873    0.91981


Fermi level: -0.30480

No gap

Forces in eV/Ang:
  0 Pd   -0.01362   -0.00291   -0.01958
  1 Pd   -0.01475   -0.00193   -0.02867
  2 Au   -0.01190    0.01007    0.00384
  3 Pd    0.02214    0.02147   -0.00178
  4 Au    0.00572   -0.03445   -0.00966
  5 Au    0.04813   -0.00631   -0.01838
  6 Pd   -0.01733   -0.00929    0.02446
  7 Pd    0.02757   -0.01137    0.01036
  8 Pd   -0.02507    0.00063    0.00008
  9 Pd   -0.04552    0.01562    0.03146
 10 Pd   -0.00139   -0.00726   -0.04412
 11 Au   -0.02780    0.01431   -0.02660
 12 Pd   -0.01600   -0.01857    0.06303
 13 Pd   -0.01103    0.00245    0.03608
 14 Pd    0.02813   -0.01764   -0.01267
 15 Pd    0.04547    0.00605   -0.02591
 16 Pd   -0.00233    0.02002   -0.03523
 17 Pd   -0.01762    0.00406   -0.03363
 18 Pd    0.00164   -0.00049   -0.00856
 19 Au   -0.02214   -0.00029    0.00796
 20 Pd    0.00056    0.00382   -0.00061
 21 Pd   -0.00391    0.00401   -0.04048
 22 Pd    0.00690   -0.01900   -0.00813
 23 Pd    0.01601    0.00007   -0.01849
 24 Pd    0.01022   -0.00207   -0.01910
 25 Pd    0.00986    0.00854   -0.02204
 26 Pd    0.00832   -0.00956    0.03834
 27 Pd   -0.02731   -0.02110    0.00967
 28 Pd    0.03438   -0.00023    0.04659
 29 Pd   -0.00243   -0.03328    0.05792
 30 Pd    0.02513   -0.00089   -0.00546
 31 Pd    0.01024   -0.01599    0.02787
 32 Pd   -0.02314    0.02813    0.01003
 33 Pd   -0.01272    0.04790    0.00253
 34 Pd    0.01230   -0.01384    0.00637
 35 Pd   -0.02255    0.02928   -0.00818
 36 Au    0.02852   -0.00151    0.02820
 37 Pd    0.01080    0.01102    0.06008
 38 Au    0.00836   -0.02643   -0.00089
 39 Pd    0.00956   -0.03193    0.03176
 40 Pd   -0.03078    0.00047   -0.01063
 41 Pd   -0.00226    0.02307   -0.02302
 42 Pd   -0.02691    0.00495   -0.01984
 43 Pd    0.00466    0.01893   -0.01409
 44 Pd   -0.00267   -0.00842   -0.00481
 45 Au    0.00060    0.01235   -0.00142
 46 Au   -0.00018   -0.00156    0.01530
 47 Au    0.00502    0.01443   -0.00734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369859   -0.048721   10.078637    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143274    2.132176   10.092735    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.572538    4.041257   10.694024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763611    1.828284   10.855365    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306737    3.691517   11.463352    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472390    1.444095   11.433318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953422    3.311548   12.502950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161044    1.111963   12.490587    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683644    2.953877   13.265158    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873392    0.732551   13.282349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398976    2.582052   14.070166    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.571029    0.386582   14.058188    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076091    2.198394   14.919019    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302754    0.021343   14.921913    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777648    1.843010   15.728008    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590956    3.992976   15.715807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514148    1.445506   16.513981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306015    3.628580   16.525933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172654    1.087337   17.422420    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994428    3.281984   17.522682    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906132    0.731088   18.173569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723524    2.919165   18.155009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576973    0.409489   18.907636    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353898    2.564769   18.902248    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844936    4.374346   10.115556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676924    6.614182   10.117938    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190143    8.421012   10.857926    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385460    6.256827   10.841748    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828835    8.055706   11.549913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068975    5.899749   11.565613    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557890    7.703433   12.478500    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727377    5.518384   12.478283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283797    7.330437   13.274407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493768    5.111958   13.249943    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.932033    6.959103   14.082471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185675    4.762599   14.074953    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653196    6.570723   14.941522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856080    4.380572   14.924066    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.407355    6.229131   15.749149    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188065    8.445842   15.734290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123739    5.850127   16.552241    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884384    8.053856   16.545260    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810553    5.478457   17.459596    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559004    7.701884   17.472235    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453353    5.118264   18.181317    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233347    7.393170   18.328880    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.112584    4.778275   19.033154    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002615    6.977527   19.024011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:57:08  -138.421571  -3.00
iter:   2 08:58:32  -138.800397  -3.32  -2.80
iter:   3 08:59:56  -138.469206  -3.54  -2.40
iter:   4 09:01:19  -138.342212  -4.26  -2.70
iter:   5 09:02:42  -138.338305c -5.07  -3.27
iter:   6 09:03:56  -138.337540c -5.20  -3.44
iter:   7 09:05:16  -138.336977c -5.39  -3.54
iter:   8 09:06:35  -138.336945c -5.52  -3.69
iter:   9 09:07:54  -138.336822c -6.05  -3.87
iter:  10 09:09:15  -138.337318c -5.92  -3.94
iter:  11 09:10:36  -138.336692c -6.28  -3.83
iter:  12 09:11:56  -138.336636c -6.65  -4.20c
iter:  13 09:13:17  -138.336549c -6.72  -4.28c
iter:  14 09:14:37  -138.336501c -6.90  -4.46c
iter:  15 09:15:58  -138.336509c -7.13  -4.55c
iter:  16 09:17:18  -138.336534c -7.51c -4.60c

Converged after 16 iterations.

Dipole moment: (-153.167773, 0.852289, -0.088154) |e|*Ang

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

Kinetic:       -242.647431
Potential:      +37.341633
External:        +0.000000
XC:             +71.670283
Entropy (-ST):   -2.630936
Local:           -3.385551
--------------------------
Free energy:   -139.652002
Extrapolated:  -138.336534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42199    1.52342
  0   358     -0.40267    1.44976
  0   359     -0.38157    1.36177
  0   360     -0.33897    1.16441

  1   357     -0.34218    1.17997
  1   358     -0.32908    1.11593
  1   359     -0.30705    1.00629
  1   360     -0.28748    0.90874


Fermi level: -0.30579

No gap

Forces in eV/Ang:
  0 Pd    0.00561   -0.00791   -0.01502
  1 Pd    0.00541   -0.00629   -0.00744
  2 Au   -0.00575   -0.00043    0.01389
  3 Pd    0.00038   -0.00205    0.01107
  4 Au    0.00344   -0.00910    0.00467
  5 Au    0.01253    0.00165   -0.00581
  6 Pd    0.00039   -0.00360    0.01039
  7 Pd    0.01911   -0.00973   -0.00326
  8 Pd   -0.01584    0.00974    0.00508
  9 Pd   -0.01454    0.00705    0.01706
 10 Pd    0.00252    0.00510   -0.02392
 11 Au   -0.00113    0.00006   -0.01020
 12 Pd   -0.00476   -0.00015    0.01252
 13 Pd   -0.00135    0.00375    0.00167
 14 Pd   -0.00210    0.00358   -0.00520
 15 Pd    0.01136   -0.00147   -0.02795
 16 Pd   -0.00308    0.01278   -0.00934
 17 Pd   -0.01402   -0.00071   -0.00979
 18 Pd   -0.00468   -0.00370    0.00530
 19 Au   -0.00838   -0.00601   -0.00152
 20 Pd    0.00373    0.01283   -0.00045
 21 Pd    0.00305   -0.00284   -0.03327
 22 Pd    0.01066   -0.00105   -0.01815
 23 Pd    0.00444   -0.00379   -0.02085
 24 Pd    0.00206    0.00267    0.00795
 25 Pd   -0.00510    0.00028   -0.00627
 26 Pd    0.00888   -0.00206    0.02512
 27 Pd    0.00575   -0.00961    0.00489
 28 Pd    0.00883   -0.00235    0.02978
 29 Pd    0.00086   -0.01759    0.04175
 30 Pd    0.00652    0.00396   -0.00826
 31 Pd    0.00209   -0.01182   -0.00101
 32 Pd   -0.00142    0.01120    0.01924
 33 Pd   -0.00284    0.00638   -0.00154
 34 Pd    0.00088   -0.00463    0.01255
 35 Pd   -0.00306   -0.00485   -0.00104
 36 Au    0.00114    0.01333   -0.00395
 37 Pd   -0.00112   -0.00828    0.01132
 38 Au    0.00180    0.00211   -0.00327
 39 Pd    0.00055   -0.01358    0.00737
 40 Pd   -0.01351    0.00434    0.00160
 41 Pd   -0.00029    0.00868   -0.00814
 42 Pd   -0.00757    0.00513   -0.01486
 43 Pd    0.00515    0.00767   -0.00755
 44 Pd   -0.00855    0.00177   -0.00605
 45 Au   -0.00721    0.00123   -0.00143
 46 Au    0.00281   -0.00194    0.00794
 47 Au    0.00134    0.00818   -0.01224

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.467    32.467   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.600   132.600   1.2% |
Hamiltonian:                                18.903     0.102   0.0% |
 Atomic:                                     2.769     1.246   0.0% |
  XC Correction:                             1.524     1.524   0.0% |
 Calculate atomic Hamiltonians:             10.822    10.822   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.101     5.101   0.0% |
LCAO initialization:                        97.916     0.370   0.0% |
 LCAO eigensolver:                           6.261     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.418     0.418   0.0% |
  Potential matrix:                          5.704     5.704   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              89.916    89.916   0.8% |
 Set positions (LCAO WFS):                   1.368     0.340   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.713     0.713   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.556     0.556   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               10869.651   156.336   1.4% ||
 Davidson:                                9385.994  1763.227  15.7% |-----|
  Apply H:                                 882.056   865.256   7.7% |--|
   HMM T:                                   16.800    16.800   0.1% |
  Subspace diag:                          1541.215     0.046   0.0% |
   calc_h_matrix:                         1129.844   263.393   2.4% ||
    Apply H:                               866.451   849.122   7.6% |--|
     HMM T:                                 17.328    17.328   0.2% |
   diagonalize:                             33.106    33.106   0.3% |
   rotate_psi:                             378.219   378.219   3.4% ||
  calc. matrices:                         3325.475  1597.004  14.3% |-----|
   Apply H:                               1728.471  1695.204  15.1% |-----|
    HMM T:                                  33.267    33.267   0.3% |
  diagonalize:                            1156.943  1156.943  10.3% |---|
  rotate_psi:                              717.079   717.079   6.4% |--|
 Density:                                  834.937     0.009   0.0% |
  Atomic density matrices:                   3.178     3.178   0.0% |
  Mix:                                     344.996   344.996   3.1% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          486.628   486.622   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              459.538     2.510   0.0% |
  Atomic:                                   79.332    45.236   0.4% |
   XC Correction:                           34.097    34.097   0.3% |
  Calculate atomic Hamiltonians:           262.624   262.624   2.3% ||
  Communicate:                               1.896     1.896   0.0% |
  Poisson:                                   1.375     1.375   0.0% |
  XC 3D grid:                              111.801   111.801   1.0% |
 Orthonormalize:                            32.846     0.003   0.0% |
  calc_s_matrix:                             5.527     5.527   0.0% |
  inverse-cholesky:                          0.515     0.515   0.0% |
  projections:                              18.506    18.506   0.2% |
  rotate_psi_s:                              8.296     8.296   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.984    47.984   0.4% |
-------------------------------------------------------------------
Total:                                             11200.113 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 09:17:42 2023
