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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 04:42:42 2023
Arch:   x86_64
Pid:    49257
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.06 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     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 Au     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 Au     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 Au     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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 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 04:45:44  -178.290544
iter:   2 04:46:42  -166.290388  -1.29  -1.20
iter:   3 04:47:39  -169.820403  -1.49  -1.27
iter:   4 04:48:37  -174.830701  -1.12  -1.27
iter:   5 04:49:50  -156.073177  -0.69  -1.29
iter:   6 04:51:11  -146.059723  -1.63  -1.65
iter:   7 04:52:32  -140.449885  -1.81  -1.77
iter:   8 04:53:56  -139.262959  -2.29  -1.81
iter:   9 04:55:18  -139.467440  -2.13  -1.91
iter:  10 04:56:40  -137.999929  -2.55  -1.99
iter:  11 04:58:02  -137.806664  -3.07  -2.12
iter:  12 04:59:24  -137.615512  -2.92  -2.17
iter:  13 05:00:45  -137.523876c -2.91  -2.26
iter:  14 05:02:07  -137.494726c -3.26  -2.32
iter:  15 05:03:29  -137.481157c -3.57  -2.40
iter:  16 05:04:50  -137.467161c -3.67  -2.46
iter:  17 05:06:12  -137.404952c -3.65  -2.48
iter:  18 05:07:33  -137.395957c -3.99  -2.67
iter:  19 05:08:54  -137.393631c -4.14  -2.76
iter:  20 05:10:19  -137.387177c -4.21  -2.85
iter:  21 05:11:42  -137.388925c -4.54  -2.99
iter:  22 05:13:06  -137.380875c -4.79  -3.03
iter:  23 05:14:29  -137.384731c -5.14  -3.15
iter:  24 05:15:47  -137.379182c -4.66  -3.17
iter:  25 05:17:03  -137.378389c -5.10  -3.30
iter:  26 05:18:22  -137.378024c -5.45  -3.44
iter:  27 05:19:40  -137.377809c -5.57  -3.49
iter:  28 05:20:58  -137.377218c -5.51  -3.65
iter:  29 05:22:18  -137.377700c -5.98  -3.85
iter:  30 05:23:37  -137.377080c -6.63  -3.89
iter:  31 05:24:55  -137.377148c -6.21  -4.02c
iter:  32 05:26:13  -137.377018c -6.37  -4.17c
iter:  33 05:27:31  -137.377099c -7.22  -4.42c
iter:  34 05:28:50  -137.377029c -7.48c -4.46c

Converged after 34 iterations.

Dipole moment: (-156.512858, 0.811509, -0.048700) |e|*Ang

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

Kinetic:       -228.977092
Potential:      +29.939712
External:        +0.000000
XC:             +66.142286
Entropy (-ST):   -2.548682
Local:           -3.207594
--------------------------
Free energy:   -138.651370
Extrapolated:  -137.377029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42213    1.55421
  0   355     -0.40050    1.47482
  0   356     -0.37231    1.35866
  0   357     -0.32959    1.16034

  1   354     -0.34986    1.25717
  1   355     -0.33943    1.20786
  1   356     -0.32073    1.11688
  1   357     -0.29677    0.99764


Fermi level: -0.29724

No gap

Forces in eV/Ang:
  0 Pd   -0.15747   -0.10374    0.34313
  1 Au   -0.06363    0.17423   -0.10106
  2 Pd   -0.05406    0.04143    0.13946
  3 Pd    0.29557    0.15293   -0.01117
  4 Pd   -0.10864    0.17339   -0.35139
  5 Pd   -0.11130   -0.04484   -0.35064
  6 Pd    0.03704    0.40616   -0.11120
  7 Pd   -0.44110    0.09947   -0.17252
  8 Pd    0.01406    0.12636   -0.02930
  9 Au    0.44657    0.15520    0.10154
 10 Au   -0.22479    0.03431   -0.03272
 11 Pd    0.11750   -0.10387   -0.04892
 12 Au   -0.00861    0.00682   -0.06033
 13 Pd   -0.15859   -0.22373    0.08453
 14 Pd    0.13440    0.06195   -0.13217
 15 Pd   -0.05676    0.22709   -0.11598
 16 Pd    0.22896   -0.06254    0.12139
 17 Pd   -0.18005    0.01355    0.11372
 18 Pd   -0.11504   -0.27636    0.35862
 19 Au    0.07387   -0.07267    0.64785
 20 Pd   -0.14443   -0.00477    0.04462
 21 Au    0.12403    0.07867    0.44080
 22 Pd    0.07271    0.03831   -0.23380
 23 Pd   -0.04498   -0.02059   -0.37938
 24 Pd    0.13135    0.03732    0.43798
 25 Pd    0.08175   -0.07096    0.50927
 26 Au    0.16573   -0.29944   -0.70692
 27 Pd   -0.16378   -0.14300   -0.01892
 28 Pd    0.25725   -0.09535   -0.30081
 29 Pd    0.13686   -0.17916   -0.31336
 30 Pd   -0.25441    0.01820   -0.11898
 31 Pd   -0.04445    0.05070   -0.05398
 32 Au   -0.21542   -0.36060    0.23451
 33 Pd   -0.13149   -0.01349   -0.02983
 34 Pd    0.19213   -0.26026    0.02268
 35 Pd    0.09333    0.16290    0.05257
 36 Pd    0.07322   -0.09223   -0.18866
 37 Pd    0.16927    0.22795   -0.29559
 38 Pd   -0.11695    0.02506    0.11219
 39 Pd   -0.18003   -0.11793    0.25047
 40 Pd   -0.07528   -0.03240   -0.26623
 41 Au    0.17069    0.03311   -0.10603
 42 Pd    0.27482   -0.01291    0.16001
 43 Pd    0.26027   -0.05019    0.23196
 44 Pd   -0.05850    0.10190   -0.15349
 45 Pd   -0.24463    0.14388   -0.16747
 46 Au   -0.19724    0.00169    0.19345
 47 Au    0.00421    0.04656    0.28540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265139   -0.010374   10.034313    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069709    2.216068    9.989894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582700    4.034992   10.833333    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822478    1.847497   10.818269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270022    3.681747   11.603634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474570    1.461280   11.603709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977370    3.338583   12.447040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134369    1.109269   12.440908    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691919    2.944163   13.274617    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.939985    0.748402   13.287700    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360813    2.568517   14.093661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599857    0.356054   14.092041    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075211    2.199327   14.910287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265027   -0.022373   14.924773    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806360    1.838399   15.722489    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582431    4.053558   15.724108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508596    1.459510   16.567232    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262881    3.665763   16.566465    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166975    1.071687   17.410342    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981052    3.290701   17.439265    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880884    0.732405   18.198328    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702916    2.939393   18.237946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595378    0.370272   18.989873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378795    2.563027   18.975315    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884393    4.401022   10.043798    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674619    6.588839   10.050927    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.195052    8.398195   10.748695    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366915    6.215194   10.817494    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896984    8.052163   11.608692    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089758    5.845138   11.607437    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538597    7.697077   12.446262    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764406    5.501682   12.452762    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.259344    7.292756   13.300998    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472550    5.128823   13.274563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992878    6.936350   14.099202    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187812    4.780021   14.102190    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673766    6.586712   14.897454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888185    4.420085   14.886760    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371598    6.232000   15.746925    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160476    8.416347   15.760753    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068545    5.859813   16.528470    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888328    8.065010   16.544490    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796333    5.495322   17.390481    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590064    7.690238   17.397676    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479850    5.140362   18.178517    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256423    7.343205   18.177119    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158755    4.763900   19.032598    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974086    6.967032   19.041792    ( 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 05:30:45  -147.153404  -1.36
iter:   2 05:32:03  -180.028278  -1.16  -1.78
iter:   3 05:33:21  -141.291779  -1.67  -1.47
iter:   4 05:34:40  -138.468601  -2.30  -2.05
iter:   5 05:35:58  -138.071948  -3.00  -2.35
iter:   6 05:37:16  -138.131546  -2.90  -2.46
iter:   7 05:38:34  -137.793372c -3.56  -2.35
iter:   8 05:39:53  -137.744696  -3.52  -2.65
iter:   9 05:41:10  -137.717821c -3.80  -2.78
iter:  10 05:42:28  -137.715028c -4.16  -2.95
iter:  11 05:43:46  -137.712019c -4.70  -3.05
iter:  12 05:45:04  -137.715646c -4.72  -3.11
iter:  13 05:46:22  -137.710774c -4.65  -3.15
iter:  14 05:47:41  -137.709177c -4.93  -3.22
iter:  15 05:48:59  -137.708407c -5.40  -3.45
iter:  16 05:50:17  -137.708118c -5.41  -3.54
iter:  17 05:51:37  -137.707533c -5.39  -3.69
iter:  18 05:52:56  -137.708757c -5.66  -3.73
iter:  19 05:54:13  -137.707172c -6.05  -3.71
iter:  20 05:55:31  -137.707457c -6.30  -3.85
iter:  21 05:56:50  -137.707206c -6.43  -3.99
iter:  22 05:58:08  -137.707233c -6.52  -4.10c
iter:  23 05:59:27  -137.707135c -6.80  -4.20c
iter:  24 06:00:45  -137.707312c -6.97  -4.27c
iter:  25 06:01:43  -137.707030c -7.09  -4.25c
iter:  26 06:02:41  -137.707213c -7.33  -4.27c
iter:  27 06:03:40  -137.707158c -7.23  -4.42c
iter:  28 06:04:38  -137.707201c -7.38  -4.50c
iter:  29 06:05:35  -137.707186c -7.61c -4.62c

Converged after 29 iterations.

Dipole moment: (-154.214010, 2.594273, -0.044739) |e|*Ang

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

Kinetic:       -239.099397
Potential:      +38.437418
External:        +0.000000
XC:             +67.417756
Entropy (-ST):   -2.547073
Local:           -3.189427
--------------------------
Free energy:   -138.980723
Extrapolated:  -137.707186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42678    1.53928
  0   355     -0.40667    1.46415
  0   356     -0.37958    1.35147
  0   357     -0.33981    1.16669

  1   354     -0.35646    1.24635
  1   355     -0.34364    1.18527
  1   356     -0.32937    1.11559
  1   357     -0.30594    0.99891


Fermi level: -0.30615

No gap

Forces in eV/Ang:
  0 Pd   -0.04669   -0.07181    0.17411
  1 Au    0.02752    0.01653    0.02930
  2 Pd    0.00756   -0.01083    0.06143
  3 Pd    0.04292   -0.00804   -0.01922
  4 Pd   -0.07474    0.09354   -0.16488
  5 Pd   -0.10185    0.04385   -0.20862
  6 Pd   -0.08103    0.01076   -0.00683
  7 Pd    0.02385   -0.02598   -0.05103
  8 Pd    0.03183    0.08351   -0.03638
  9 Au   -0.10303   -0.17618   -0.20042
 10 Au   -0.01845    0.03530   -0.05074
 11 Pd    0.11313   -0.04502   -0.06566
 12 Au   -0.02510    0.01984    0.06324
 13 Pd   -0.05654   -0.02311    0.00680
 14 Pd    0.07283    0.14833    0.12800
 15 Pd   -0.05832    0.01901    0.02746
 16 Pd    0.05721    0.00370   -0.03519
 17 Pd    0.05493   -0.03543   -0.01586
 18 Pd   -0.01485   -0.02542    0.17451
 19 Au    0.01725    0.00210    0.23856
 20 Pd    0.00507   -0.03917    0.00355
 21 Au    0.01804    0.01898    0.17550
 22 Pd    0.02176   -0.01028   -0.14984
 23 Pd    0.00498    0.00129   -0.15404
 24 Pd    0.11398    0.01346    0.16570
 25 Pd    0.04476   -0.07905    0.21368
 26 Au    0.09965   -0.07617   -0.14568
 27 Pd   -0.01261   -0.03284    0.01512
 28 Pd   -0.04948    0.00382   -0.20396
 29 Pd   -0.04581    0.07289   -0.20055
 30 Pd   -0.04622    0.02453    0.06194
 31 Pd    0.00638    0.07338    0.03054
 32 Au    0.08615    0.15518   -0.14957
 33 Pd   -0.05085   -0.03557   -0.03329
 34 Pd    0.00790    0.03799   -0.11791
 35 Pd   -0.02744   -0.08656   -0.01122
 36 Pd    0.05346   -0.00223   -0.03693
 37 Pd    0.03798   -0.02808    0.06543
 38 Pd   -0.08448   -0.06977    0.05927
 39 Pd   -0.01893    0.02123    0.00294
 40 Pd    0.06300   -0.08689    0.07295
 41 Au    0.05367   -0.06707    0.01039
 42 Pd    0.03384    0.03198    0.08093
 43 Pd    0.02643   -0.04963    0.16074
 44 Pd   -0.01098    0.05528   -0.02984
 45 Pd   -0.00531   -0.03212    0.02942
 46 Au   -0.13117    0.13144    0.06370
 47 Au   -0.06791    0.00635    0.00291

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.256261   -0.021243   10.062508    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.071794    2.221595    9.991444    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582537    4.034501   10.843651    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.833673    1.849591   10.815693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258696    3.696675   11.576402    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459875    1.465740   11.571142    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968206    3.348071   12.443967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128410    1.108093   12.431197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696094    2.956918   13.269578    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.936370    0.729979   13.265234    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354034    2.573525   14.086799    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616056    0.348459   14.083027    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071969    2.201891   14.916806    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254922   -0.029701   14.927305    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817970    1.857785   15.735483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574157    4.060452   15.725132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520199    1.458703   16.565370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265976    3.661703   16.566813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.162845    1.063018   17.438897    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984648    3.289495   17.481472    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878599    0.727519   18.199660    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.707617    2.943298   18.268277    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599502    0.369786   18.966846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378500    2.562771   18.948845    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900974    4.403419   10.072873    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681738    6.577744   10.087303    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.210572    8.382856   10.716657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362077    6.208301   10.818963    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896109    8.050713   11.577698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086909    5.850447   11.576607    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527826    7.700443   12.451443    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764293    5.511676   12.455410    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.265545    7.304478   13.287425    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.463686    5.124202   13.269892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997709    6.935759   14.085239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186334    4.772713   14.101875    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681778    6.584583   14.889142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896235    4.421237   14.888815    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358914    6.223972   15.756430    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154538    8.416570   15.766151    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074734    5.848536   16.532035    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898325    8.057475   16.543628    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806001    5.498973   17.403597    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598533    7.683159   17.421999    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477331    5.149172   18.171780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250853    7.342171   18.177347    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.138745    4.780008   19.044279    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965867    6.968746   19.047891    ( 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 06:07:03  -141.346957  -1.86
iter:   2 06:08:01  -158.409648  -1.56  -1.99
iter:   3 06:09:00  -139.346132  -2.05  -1.65
iter:   4 06:09:59  -138.002383  -2.70  -2.26
iter:   5 06:10:57  -137.859148  -3.40  -2.63
iter:   6 06:11:55  -137.835677c -3.56  -2.77
iter:   7 06:12:53  -137.819666c -4.15  -2.85
iter:   8 06:13:51  -137.800636c -4.55  -2.91
iter:   9 06:14:50  -137.797591c -4.28  -3.09
iter:  10 06:15:48  -137.794763c -4.85  -3.24
iter:  11 06:16:47  -137.795448c -5.33  -3.35
iter:  12 06:17:47  -137.793408c -5.09  -3.38
iter:  13 06:18:45  -137.794625c -5.43  -3.52
iter:  14 06:19:44  -137.793293c -5.52  -3.63
iter:  15 06:20:59  -137.793319c -6.11  -3.64
iter:  16 06:22:21  -137.792951c -6.12  -3.82
iter:  17 06:23:43  -137.792917c -6.08  -3.74
iter:  18 06:25:05  -137.792620c -6.19  -3.99
iter:  19 06:26:28  -137.792810c -6.48  -4.05c
iter:  20 06:27:51  -137.792655c -7.02  -4.28c
iter:  21 06:29:13  -137.792972c -6.75  -4.24c
iter:  22 06:30:36  -137.792787c -7.28  -4.37c
iter:  23 06:31:59  -137.792945c -7.34  -4.47c
iter:  24 06:33:20  -137.792904c -7.70c -4.49c

Converged after 24 iterations.

Dipole moment: (-153.506724, 2.949076, -0.042379) |e|*Ang

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

Kinetic:       -241.538981
Potential:      +40.383994
External:        +0.000000
XC:             +67.859153
Entropy (-ST):   -2.538088
Local:           -3.228026
--------------------------
Free energy:   -139.061948
Extrapolated:  -137.792904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43261    1.53113
  0   355     -0.41142    1.45087
  0   356     -0.38662    1.34676
  0   357     -0.34928    1.17329

  1   354     -0.36449    1.24596
  1   355     -0.35013    1.17742
  1   356     -0.33764    1.11632
  1   357     -0.31268    0.99207


Fermi level: -0.31427

No gap

Forces in eV/Ang:
  0 Pd    0.01352   -0.05803    0.04338
  1 Au    0.04514   -0.03614    0.03496
  2 Pd    0.02264   -0.02683   -0.02346
  3 Pd   -0.06084   -0.02912   -0.03736
  4 Pd   -0.01760   -0.00244   -0.06810
  5 Pd   -0.01837    0.04122   -0.08081
  6 Pd   -0.06351   -0.07013    0.07606
  7 Pd    0.04111    0.04274    0.02918
  8 Pd   -0.08588   -0.07788    0.00576
  9 Au   -0.02234    0.03106   -0.01649
 10 Au    0.04381   -0.01348   -0.09092
 11 Pd   -0.08034    0.05205   -0.05903
 12 Au    0.05544   -0.05791    0.06548
 13 Pd    0.06318    0.02675    0.02214
 14 Pd   -0.00716   -0.00048    0.00864
 15 Pd    0.00345   -0.04878    0.07120
 16 Pd   -0.01893   -0.00086   -0.10444
 17 Pd    0.09293   -0.01202   -0.03600
 18 Pd    0.04028    0.01727    0.05927
 19 Au   -0.02431    0.01405    0.12834
 20 Pd    0.04014   -0.03283   -0.00955
 21 Au   -0.01755    0.02455    0.08766
 22 Pd    0.00502   -0.02449   -0.05451
 23 Pd    0.02335    0.03088   -0.00556
 24 Pd    0.07786   -0.00835    0.02152
 25 Pd    0.03388   -0.05641    0.00830
 26 Au    0.00725    0.02536   -0.14392
 27 Pd    0.02696    0.02987    0.00476
 28 Pd   -0.05716    0.03302   -0.13405
 29 Pd   -0.05220    0.04434   -0.09808
 30 Pd    0.04163    0.02859    0.10882
 31 Pd   -0.05422    0.02625    0.11735
 32 Au    0.01104    0.01550   -0.05094
 33 Pd    0.06870    0.06459    0.00630
 34 Pd   -0.03535    0.02988   -0.05558
 35 Pd   -0.04442    0.02349   -0.06076
 36 Pd   -0.00910    0.00971    0.05351
 37 Pd   -0.04816   -0.03683    0.09292
 38 Pd    0.04361   -0.01035   -0.08278
 39 Pd    0.03255    0.02676   -0.06047
 40 Pd    0.05024   -0.04037    0.05053
 41 Au   -0.01504   -0.03746   -0.07482
 42 Pd   -0.03099    0.01249    0.05456
 43 Pd   -0.03643   -0.00146    0.07890
 44 Pd   -0.00800   -0.02446    0.04162
 45 Pd    0.05489   -0.02806    0.05409
 46 Au   -0.09158    0.08150    0.03656
 47 Au   -0.04497    0.00765   -0.02798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.253588   -0.033562   10.081049    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077948    2.220232    9.995784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585013    4.031142   10.845408    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.832081    1.847735   10.809796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251453    3.703109   11.554918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451291    1.472389   11.546073    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956882    3.345507   12.451922    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128192    1.114021   12.430150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686501    2.952349   13.268278    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.935617    0.728572   13.255737    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.355553    2.573844   14.072188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612344    0.351698   14.071675    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077967    2.195310   14.927248    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258281   -0.030600   14.931770    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.822284    1.865222   15.740288    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571171    4.058344   15.733899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523708    1.457813   16.552003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277832    3.658769   16.563123    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165715    1.059986   17.459764    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983350    3.290328   17.518550    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881890    0.721426   18.199243    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.707991    2.948528   18.294132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602215    0.366710   18.949572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381092    2.566550   18.935586    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918166    4.403486   10.089615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689374    6.565810   10.105517    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218427    8.378285   10.680767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362572    6.208593   10.819969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.890328    8.053757   11.546633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080126    5.856766   11.550201    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527384    7.705536   12.466602    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756826    5.519116   12.471272    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267556    7.307942   13.277683    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468424    5.130858   13.268791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996337    6.937423   14.073102    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180724    4.774401   14.094236    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684059    6.584362   14.891653    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894176    4.418617   14.899394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359106    6.219910   15.749935    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155238    8.419228   15.762157    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082950    5.838929   16.537855    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.901307    8.050112   16.532721    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807592    5.501826   17.416714    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598866    7.680015   17.442912    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474919    5.149961   18.173582    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254102    7.339251   18.183191    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.118008    4.796496   19.054787    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.957051    6.970728   19.048663    ( 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 06:35:12  -138.637164  -2.24
iter:   2 06:36:27  -141.937985  -2.28  -2.29
iter:   3 06:37:44  -138.444416  -2.61  -2.00
iter:   4 06:39:01  -137.865391  -3.45  -2.41
iter:   5 06:40:17  -137.854521  -3.91  -2.99
iter:   6 06:41:34  -137.841730c -4.36  -3.03
iter:   7 06:42:51  -137.839103c -4.62  -3.23
iter:   8 06:44:08  -137.839044c -4.93  -3.34
iter:   9 06:45:24  -137.838737c -5.17  -3.42
iter:  10 06:46:40  -137.838476c -5.27  -3.41
iter:  11 06:47:57  -137.837723c -5.57  -3.61
iter:  12 06:49:03  -137.837105c -5.69  -3.79
iter:  13 06:50:01  -137.837110c -6.22  -3.80
iter:  14 06:50:59  -137.837044c -6.32  -3.91
iter:  15 06:51:58  -137.836743c -6.29  -4.02c
iter:  16 06:52:58  -137.836883c -6.52  -3.90
iter:  17 06:53:56  -137.836852c -6.78  -4.22c
iter:  18 06:54:54  -137.836820c -7.16  -4.30c
iter:  19 06:55:50  -137.837006c -6.89  -4.33c
iter:  20 06:56:53  -137.837055c -7.28  -4.58c
iter:  21 06:58:13  -137.836952c -7.72c -4.63c

Converged after 21 iterations.

Dipole moment: (-153.354664, 3.421805, -0.041344) |e|*Ang

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

Kinetic:       -244.010706
Potential:      +42.356955
External:        +0.000000
XC:             +68.303785
Entropy (-ST):   -2.528398
Local:           -3.222787
--------------------------
Free energy:   -139.101151
Extrapolated:  -137.836952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44076    1.53029
  0   355     -0.41962    1.45011
  0   356     -0.39370    1.34104
  0   357     -0.35929    1.18118

  1   354     -0.37218    1.24272
  1   355     -0.35845    1.17709
  1   356     -0.34661    1.11923
  1   357     -0.31999    0.98670


Fermi level: -0.32265

No gap

Forces in eV/Ang:
  0 Pd    0.03271   -0.03097   -0.01905
  1 Au    0.03305   -0.03422    0.01861
  2 Pd    0.01056   -0.01477   -0.00256
  3 Pd   -0.07793   -0.02364   -0.04776
  4 Pd    0.03112   -0.04013   -0.02006
  5 Pd    0.02905   -0.00088   -0.00270
  6 Pd   -0.04484   -0.02028    0.05860
  7 Pd    0.04435    0.02591    0.03764
  8 Pd   -0.03769   -0.01805    0.02096
  9 Au   -0.04193    0.02017   -0.00751
 10 Au    0.02305    0.00514   -0.05878
 11 Pd   -0.07451    0.05010   -0.04850
 12 Au    0.02850   -0.00861    0.06464
 13 Pd    0.05269    0.03681    0.03854
 14 Pd   -0.03360   -0.04610    0.03584
 15 Pd    0.04644   -0.05763    0.03258
 16 Pd   -0.02987    0.01084   -0.06813
 17 Pd    0.05660    0.00216   -0.04351
 18 Pd    0.03962    0.00652   -0.00472
 19 Au   -0.01989    0.00391    0.06737
 20 Pd    0.05247    0.00006   -0.02625
 21 Au   -0.03189   -0.00958    0.01746
 22 Pd   -0.01070   -0.00610   -0.01309
 23 Pd    0.00866    0.02018    0.03624
 24 Pd    0.02153   -0.02177   -0.00626
 25 Pd    0.02320   -0.02252   -0.03856
 26 Au   -0.03679    0.05470   -0.08086
 27 Pd    0.03926    0.04183   -0.01715
 28 Pd   -0.01167    0.02581   -0.05864
 29 Pd   -0.01769   -0.00924   -0.03472
 30 Pd    0.00853    0.03678    0.06501
 31 Pd   -0.03775   -0.02781    0.08687
 32 Au    0.03174    0.04680   -0.04099
 33 Pd    0.00952   -0.00379    0.01938
 34 Pd   -0.06127    0.01667   -0.01233
 35 Pd    0.01017    0.01440   -0.04424
 36 Pd   -0.02207    0.00961    0.09117
 37 Pd   -0.06990   -0.02349    0.08760
 38 Pd    0.07424    0.02038   -0.02200
 39 Pd    0.05316   -0.03158   -0.03346
 40 Pd    0.00599    0.00516    0.00586
 41 Au   -0.04146   -0.00380   -0.06643
 42 Pd   -0.04334   -0.00974    0.04064
 43 Pd   -0.00626    0.01117   -0.00320
 44 Pd   -0.00519   -0.03091    0.02341
 45 Pd    0.02236    0.00694   -0.00719
 46 Au   -0.03630    0.01901    0.03321
 47 Au    0.00191    0.00624   -0.02634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.255667   -0.045169   10.090944    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085548    2.215915   10.000246    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587353    4.027662   10.848048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822199    1.844195   10.799626    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251372    3.702380   11.537950    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449747    1.475277   11.529591    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944157    3.344460   12.463050    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132712    1.120240   12.433363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678074    2.950796   13.270090    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.929275    0.728120   13.247146    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357747    2.575861   14.056365    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602746    0.358984   14.058136    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083898    2.192208   14.942234    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265364   -0.027148   14.940187    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821098    1.864439   15.749822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575743    4.050469   15.741956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523116    1.458892   16.536557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290994    3.657344   16.555330    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171857    1.057464   17.472855    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980664    3.290787   17.552223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890501    0.718368   18.195313    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.704331    2.949797   18.313057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602469    0.364700   18.936334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383170    2.570950   18.930475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.931148    4.400625   10.101381    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697333    6.555733   10.114294    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218809    8.381523   10.647187    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367561    6.213577   10.817816    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887069    8.058347   11.519642    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074821    5.857985   11.528613    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525720    7.713858   12.482829    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748101    5.519360   12.490912    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.273894    7.317842   13.265822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.469429    5.131585   13.270490    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987625    6.939769   14.064287    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180403    4.776308   14.084662    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683122    6.585126   14.904841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884423    4.414872   14.916514    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368151    6.220251   15.746410    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162245    8.414808   15.757257    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087722    5.834135   16.540708    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898201    8.045592   16.517920    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803948    5.501936   17.430743    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600418    7.679172   17.455054    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472597    5.147347   18.176149    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256961    7.339573   18.183604    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.100589    4.808362   19.066552    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.952722    6.972876   19.046773    ( 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 07:00:11  -138.338101  -2.31
iter:   2 07:01:33  -139.277047  -2.59  -2.41
iter:   3 07:02:56  -138.528017  -2.87  -2.20
iter:   4 07:04:19  -137.874988  -3.63  -2.36
iter:   5 07:05:42  -137.870092  -4.22  -3.06
iter:   6 07:07:05  -137.864389c -4.57  -3.13
iter:   7 07:08:28  -137.862059c -4.58  -3.24
iter:   8 07:09:51  -137.861472c -5.10  -3.38
iter:   9 07:11:15  -137.860548c -5.14  -3.47
iter:  10 07:12:38  -137.861496c -5.41  -3.65
iter:  11 07:14:01  -137.860471c -5.87  -3.75
iter:  12 07:15:24  -137.860825c -6.03  -3.84
iter:  13 07:16:47  -137.860508c -6.12  -3.96
iter:  14 07:18:10  -137.860435c -6.13  -4.11c
iter:  15 07:19:34  -137.860341c -6.60  -4.25c
iter:  16 07:20:54  -137.860360c -6.91  -4.32c
iter:  17 07:22:11  -137.860270c -7.01  -4.36c
iter:  18 07:23:29  -137.860570c -7.02  -4.39c
iter:  19 07:24:47  -137.860351c -7.41c -4.36c

Converged after 19 iterations.

Dipole moment: (-153.511697, 3.841584, -0.038929) |e|*Ang

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

Kinetic:       -246.485912
Potential:      +44.371866
External:        +0.000000
XC:             +68.718671
Entropy (-ST):   -2.519867
Local:           -3.205043
--------------------------
Free energy:   -139.120285
Extrapolated:  -137.860351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44917    1.53486
  0   355     -0.42859    1.45743
  0   356     -0.40045    1.33933
  0   357     -0.36778    1.18773

  1   354     -0.37934    1.24282
  1   355     -0.36648    1.18148
  1   356     -0.35404    1.12069
  1   357     -0.32595    0.98083


Fermi level: -0.32978

No gap

Forces in eV/Ang:
  0 Pd    0.01257    0.00794   -0.03359
  1 Au   -0.00434    0.00044   -0.00751
  2 Pd   -0.00021    0.00179    0.02227
  3 Pd   -0.00831    0.00290    0.00242
  4 Pd    0.03102   -0.02819    0.01354
  5 Pd    0.02542   -0.02353    0.04011
  6 Pd    0.01847    0.01221    0.01281
  7 Pd    0.01027   -0.00460    0.02397
  8 Pd   -0.02624    0.00876    0.02531
  9 Au   -0.01356    0.04108   -0.00681
 10 Au    0.01516   -0.00145   -0.00983
 11 Pd   -0.03045    0.01632   -0.00871
 12 Au    0.00180    0.00237    0.03355
 13 Pd    0.00999    0.01730    0.01063
 14 Pd   -0.03024   -0.02907    0.00244
 15 Pd    0.02154   -0.01139   -0.00104
 16 Pd   -0.00929    0.01269    0.00986
 17 Pd   -0.00726    0.01259   -0.00017
 18 Pd    0.00634    0.00892   -0.04541
 19 Au   -0.03020    0.01085    0.02410
 20 Pd    0.02307    0.00510   -0.01420
 21 Au   -0.00258   -0.01501   -0.02986
 22 Pd   -0.00672    0.00480   -0.00616
 23 Pd   -0.01150   -0.00385    0.00401
 24 Pd   -0.02087   -0.01508   -0.00094
 25 Pd    0.00737    0.00114   -0.00141
 26 Au   -0.01360    0.01028   -0.00966
 27 Pd    0.01168    0.00049    0.00804
 28 Pd    0.01156   -0.01585    0.02743
 29 Pd    0.02365   -0.00583    0.01833
 30 Pd   -0.01045   -0.01852    0.00425
 31 Pd   -0.00081   -0.01327    0.01464
 32 Au   -0.02656   -0.00426   -0.02238
 33 Pd   -0.01009    0.02631    0.01635
 34 Pd   -0.01219   -0.00784   -0.00733
 35 Pd    0.00512    0.02655   -0.01586
 36 Pd   -0.00122   -0.01307    0.04942
 37 Pd   -0.00501   -0.00209    0.05282
 38 Pd    0.03363    0.01350   -0.01394
 39 Pd    0.01783   -0.02778   -0.01735
 40 Pd   -0.02855    0.00974    0.00392
 41 Au    0.00121    0.01343   -0.00551
 42 Pd   -0.01499   -0.01837    0.00703
 43 Pd   -0.00416    0.01323   -0.05946
 44 Pd   -0.00408   -0.01954   -0.02068
 45 Pd    0.00244    0.01623   -0.02991
 46 Au    0.01385   -0.01492    0.00679
 47 Au    0.02313    0.00225   -0.02012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.257230   -0.044715   10.087512    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085515    2.215542    9.999823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587522    4.027629   10.850227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820567    1.844126   10.799504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254630    3.699274   11.539072    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452372    1.473105   11.533415    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945462    3.345021   12.464996    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134576    1.119892   12.436185    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674944    2.951375   13.272782    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.927004    0.732105   13.245912    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359748    2.575717   14.054713    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599071    0.361098   14.056745    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084369    2.192244   14.946382    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266907   -0.024929   14.941469    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817797    1.861421   15.750615    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578146    4.048678   15.742399    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521836    1.460314   16.536726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291090    3.658538   16.554852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172915    1.058690   17.468311    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977334    3.292043   17.555252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893406    0.718721   18.193659    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.703770    2.948245   18.310239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601712    0.365030   18.935417    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382155    2.570773   18.931133    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.929431    4.398928   10.101197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698315    6.555486   10.113881    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.217274    8.383077   10.645747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369173    6.214002   10.818625    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887683    8.057042   11.521678    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076792    5.857787   11.529961    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524985    7.712241   12.484158    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747711    5.518029   12.493327    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271693    7.318283   13.262671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468703    5.134451   13.272258    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985795    6.939452   14.063060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180692    4.778888   14.082546    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682886    6.583940   14.910659    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883322    4.414158   14.923076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372078    6.221559   15.744585    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164580    8.412035   15.754874    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085156    5.834908   16.541688    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898012    8.046686   16.516908    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801893    5.500105   17.431829    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599635    7.680545   17.449230    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472162    5.145104   18.174362    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257725    7.340992   18.180879    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.101499    4.807412   19.067457    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.954842    6.973129   19.044215    ( 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 07:26:42  -137.919768  -3.50
iter:   2 07:27:59  -138.896565  -3.23  -2.84
iter:   3 07:29:17  -137.867689  -3.57  -2.25
iter:   4 07:30:34  -137.864442  -4.84  -3.32
iter:   5 07:31:53  -137.864303c -5.43  -3.58
iter:   6 07:33:10  -137.864021c -5.71  -3.61
iter:   7 07:34:28  -137.863999c -5.70  -3.81
iter:   8 07:35:45  -137.864209c -6.08  -3.99
iter:   9 07:37:04  -137.863963c -6.41  -4.10c
iter:  10 07:38:03  -137.864435c -6.57  -4.20c
iter:  11 07:39:01  -137.864065c -6.69  -4.16c
iter:  12 07:40:00  -137.864067c -7.19  -4.47c
iter:  13 07:40:58  -137.864036c -7.28  -4.55c
iter:  14 07:41:56  -137.863959c -7.49c -4.64c

Converged after 14 iterations.

Dipole moment: (-153.528264, 3.779676, -0.037665) |e|*Ang

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

Kinetic:       -246.155137
Potential:      +44.098590
External:        +0.000000
XC:             +68.662742
Entropy (-ST):   -2.520316
Local:           -3.209996
--------------------------
Free energy:   -139.124117
Extrapolated:  -137.863959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44980    1.53697
  0   355     -0.42910    1.45927
  0   356     -0.40089    1.34110
  0   357     -0.36767    1.18703

  1   354     -0.37968    1.24426
  1   355     -0.36675    1.18255
  1   356     -0.35418    1.12118
  1   357     -0.32579    0.97986


Fermi level: -0.32982

No gap

Forces in eV/Ang:
  0 Pd    0.00735    0.00291   -0.00694
  1 Au   -0.00650    0.00061   -0.00951
  2 Pd    0.00339   -0.00386    0.02275
  3 Pd    0.01007   -0.00565   -0.00209
  4 Pd    0.00969   -0.00703   -0.00121
  5 Pd    0.00415   -0.01289    0.01517
  6 Pd    0.00313    0.01032    0.01482
  7 Pd    0.00754   -0.00996   -0.00255
  8 Pd    0.00102    0.01405    0.01929
  9 Au   -0.01217    0.00488   -0.00856
 10 Au   -0.00312    0.00943    0.00402
 11 Pd   -0.00675   -0.00100    0.00098
 12 Au   -0.00119    0.01628    0.01361
 13 Pd   -0.00850    0.00315   -0.00445
 14 Pd   -0.01393   -0.00789    0.00468
 15 Pd    0.00785   -0.00720   -0.00613
 16 Pd   -0.00183    0.00801   -0.00344
 17 Pd   -0.00847    0.00748    0.00039
 18 Pd    0.00277    0.00049   -0.01793
 19 Au   -0.01010   -0.00202    0.02418
 20 Pd    0.00070    0.00579   -0.00696
 21 Au   -0.00633   -0.00504   -0.02106
 22 Pd    0.00465   -0.00080   -0.00331
 23 Pd   -0.00293   -0.00364   -0.00207
 24 Pd   -0.00531   -0.00527    0.00263
 25 Pd    0.00466   -0.00454    0.00950
 26 Au    0.00652   -0.00376   -0.00959
 27 Pd    0.00914   -0.00800   -0.00592
 28 Pd   -0.00379   -0.00536    0.00828
 29 Pd    0.01005    0.00859   -0.00418
 30 Pd   -0.01368   -0.00284    0.00348
 31 Pd    0.00399   -0.00608    0.01482
 32 Au   -0.00703    0.01047   -0.01467
 33 Pd   -0.01102   -0.00118    0.00989
 34 Pd    0.00020    0.00317   -0.00260
 35 Pd    0.00843    0.00259   -0.00409
 36 Pd   -0.00341   -0.00105    0.01721
 37 Pd   -0.00645    0.00256    0.03413
 38 Pd    0.00772    0.00508   -0.00633
 39 Pd    0.01109   -0.01104   -0.02021
 40 Pd   -0.00971    0.00357    0.00243
 41 Au    0.00685    0.00039   -0.00884
 42 Pd   -0.00340   -0.01057    0.01254
 43 Pd    0.00444    0.00158   -0.03173
 44 Pd    0.00118    0.00158   -0.01363
 45 Pd   -0.00492    0.00584   -0.01186
 46 Au   -0.00129   -0.00067    0.00905
 47 Au    0.01384   -0.00052   -0.01042

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.130    31.130   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.374   133.374   1.2% |
Hamiltonian:                                22.566     0.111   0.0% |
 Atomic:                                     6.417     4.948   0.0% |
  XC Correction:                             1.469     1.469   0.0% |
 Calculate atomic Hamiltonians:             11.003    11.003   0.1% |
 Communicate:                                0.101     0.101   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.884     4.884   0.0% |
LCAO initialization:                        95.766     0.376   0.0% |
 LCAO eigensolver:                           6.183     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.419     0.419   0.0% |
  Potential matrix:                          5.640     5.640   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              87.856    87.856   0.8% |
 Set positions (LCAO WFS):                   1.352     0.299   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.734     0.734   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.498     0.498   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               10444.117   155.791   1.4% ||
 Davidson:                                8975.527  1649.539  15.3% |-----|
  Apply H:                                 916.555   896.047   8.3% |--|
   HMM T:                                   20.508    20.508   0.2% |
  Subspace diag:                          1509.828     0.049   0.0% |
   calc_h_matrix:                         1127.191   237.768   2.2% ||
    Apply H:                               889.423   868.690   8.1% |--|
     HMM T:                                 20.733    20.733   0.2% |
   diagonalize:                             24.821    24.821   0.2% |
   rotate_psi:                             357.768   357.768   3.3% ||
  calc. matrices:                         3257.874  1458.041  13.5% |----|
   Apply H:                               1799.832  1759.483  16.3% |------|
    HMM T:                                  40.349    40.349   0.4% |
  diagonalize:                             997.297   997.297   9.3% |---|
  rotate_psi:                              644.434   644.434   6.0% |-|
 Density:                                  827.346     0.009   0.0% |
  Atomic density matrices:                   2.274     2.274   0.0% |
  Mix:                                     327.578   327.578   3.0% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          497.364   497.356   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              457.190     2.689   0.0% |
  Atomic:                                   87.118    54.984   0.5% |
   XC Correction:                           32.134    32.134   0.3% |
  Calculate atomic Hamiltonians:           255.568   255.568   2.4% ||
  Communicate:                               0.723     0.723   0.0% |
  Poisson:                                   1.340     1.340   0.0% |
  XC 3D grid:                              109.752   109.752   1.0% |
 Orthonormalize:                            28.263     0.003   0.0% |
  calc_s_matrix:                             4.784     4.784   0.0% |
  inverse-cholesky:                          0.456     0.456   0.0% |
  projections:                              15.511    15.511   0.1% |
  rotate_psi_s:                              7.508     7.508   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.244    44.244   0.4% |
-------------------------------------------------------------------
Total:                                             10771.745 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 07:42:13 2023
