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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 03:17:04 2023
Arch:   x86_64
Pid:    48330
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.96 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:20:25  -178.783765
iter:   2 03:21:34  -166.095645  -1.28  -1.20
iter:   3 03:22:43  -159.894655  -1.56  -1.27
iter:   4 03:23:53  -190.475810  -0.73  -1.31
iter:   5 03:25:02  -148.229352  -1.03  -1.32
iter:   6 03:26:13  -143.012771  -1.81  -1.73
iter:   7 03:27:23  -142.292855  -2.17  -1.77
iter:   8 03:28:30  -138.461146  -1.91  -1.84
iter:   9 03:29:32  -138.158407  -2.58  -1.99
iter:  10 03:30:44  -138.253315c -2.72  -2.06
iter:  11 03:31:57  -138.002850c -3.19  -2.14
iter:  12 03:33:08  -138.095209c -3.16  -2.22
iter:  13 03:34:22  -137.827720c -3.14  -2.26
iter:  14 03:35:35  -137.697667  -3.53  -2.40
iter:  15 03:36:49  -137.654116c -3.51  -2.51
iter:  16 03:38:04  -137.633959c -3.64  -2.69
iter:  17 03:39:18  -137.612999c -3.94  -2.69
iter:  18 03:40:33  -137.587514c -4.14  -2.76
iter:  19 03:41:46  -137.568244c -4.23  -2.89
iter:  20 03:42:50  -137.563429c -4.50  -3.08
iter:  21 03:43:53  -137.562627c -4.53  -3.22
iter:  22 03:44:56  -137.563981c -5.20  -3.31
iter:  23 03:45:58  -137.562630c -5.36  -3.33
iter:  24 03:46:56  -137.561912c -5.39  -3.37
iter:  25 03:47:59  -137.560991c -5.40  -3.45
iter:  26 03:49:11  -137.560595c -5.74  -3.64
iter:  27 03:50:30  -137.560438c -6.09  -3.78
iter:  28 03:51:50  -137.560639c -5.81  -3.87
iter:  29 03:53:09  -137.560411c -6.39  -3.93
iter:  30 03:54:28  -137.560358c -6.50  -3.93
iter:  31 03:55:47  -137.560359c -6.63  -4.10c
iter:  32 03:57:06  -137.560355c -6.71  -4.20c
iter:  33 03:58:28  -137.560347c -7.06  -4.42c
iter:  34 03:59:47  -137.560365c -7.40c -4.57c

Converged after 34 iterations.

Dipole moment: (-156.013609, 1.544417, -0.035712) |e|*Ang

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

Kinetic:       -232.779982
Potential:      +33.037994
External:        +0.000000
XC:             +66.661945
Entropy (-ST):   -2.563093
Local:           -3.198775
--------------------------
Free energy:   -138.841911
Extrapolated:  -137.560365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42220    1.56003
  0   355     -0.40284    1.49001
  0   356     -0.37444    1.37487
  0   357     -0.36110    1.31619

  1   354     -0.35634    1.29458
  1   355     -0.33437    1.19136
  1   356     -0.32459    1.14384
  1   357     -0.31126    1.07801


Fermi level: -0.29562

No gap

Forces in eV/Ang:
  0 Au    0.05463    0.01110   -0.05301
  1 Pd   -0.07457   -0.04332    0.24170
  2 Pd    0.08685    0.16884    0.13741
  3 Au    0.15521   -0.02333   -0.55030
  4 Pd   -0.23347    0.09508   -0.26986
  5 Pd    0.11409    0.20527   -0.12647
  6 Au   -0.15873    0.26008   -0.17708
  7 Pd   -0.17221   -0.05273   -0.05086
  8 Pd    0.28575    0.03111    0.24842
  9 Pd   -0.01085   -0.12602    0.19775
 10 Pd   -0.19278    0.01191    0.03631
 11 Pd    0.14158    0.37533    0.22512
 12 Au   -0.17401   -0.19972   -0.07446
 13 Pd    0.01426   -0.00472   -0.07770
 14 Pd    0.19527   -0.13825   -0.23224
 15 Pd    0.06260   -0.00813   -0.18127
 16 Pd    0.09799   -0.23816   -0.17394
 17 Pd   -0.14821    0.04542   -0.19091
 18 Pd   -0.00465   -0.31697    0.29310
 19 Au    0.11668   -0.01980    0.63334
 20 Pd    0.00397   -0.29235   -0.06931
 21 Au   -0.13568    0.09088    0.37741
 22 Pd   -0.05401   -0.12999   -0.39705
 23 Au    0.06144   -0.12011    0.12786
 24 Pd    0.09242    0.09064    0.28074
 25 Pd    0.07353   -0.19777    0.30833
 26 Pd   -0.09417   -0.10008    0.05038
 27 Pd    0.04773   -0.15080    0.20943
 28 Au    0.05560   -0.06675   -0.76178
 29 Pd   -0.24332    0.00107   -0.41784
 30 Pd    0.08272   -0.00189   -0.02968
 31 Pd    0.15517   -0.09733   -0.29200
 32 Pd   -0.11205   -0.04059   -0.01808
 33 Pd    0.16653   -0.13769   -0.07625
 34 Au   -0.29617   -0.06193    0.20719
 35 Pd   -0.30270    0.13171    0.07811
 36 Au    0.21982   -0.03356    0.05789
 37 Pd    0.17253   -0.00352   -0.05588
 38 Pd    0.07635    0.03571   -0.00716
 39 Pd   -0.10640   -0.07009    0.12765
 40 Pd    0.02873    0.15253    0.04583
 41 Pd   -0.01660    0.07130    0.31570
 42 Pd    0.07609    0.16994    0.31878
 43 Pd    0.08627   -0.01802    0.32708
 44 Pd   -0.10932    0.27329   -0.13056
 45 Pd   -0.05381    0.13613   -0.20769
 46 Au   -0.04004    0.17858    0.17852
 47 Pd    0.00967    0.15852   -0.42932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286349    0.001110    9.994699    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068615    2.194313   10.024170    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596791    4.047734   10.833128    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808442    1.829871   10.764357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257539    3.673916   11.611788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497108    1.486290   11.626126    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957792    3.323975   12.440452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161258    1.094050   12.453074    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719089    2.934638   13.302388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894242    0.720280   13.297321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364015    2.566276   14.100564    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602265    0.403974   14.119445    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058671    2.178673   14.908873    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282312   -0.000472   14.908549    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812447    1.818379   15.712482    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594367    4.030036   15.717579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495498    1.441947   16.537699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266065    3.668950   16.536002    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178014    1.067626   17.403790    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985333    3.295988   17.437813    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895725    0.703647   18.186935    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676946    2.940614   18.231607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582705    0.353442   18.973547    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389437    2.553075   19.026039    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880501    4.406355   10.028074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673797    6.576158   10.030833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169062    8.418131   10.824424    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388066    6.214414   10.840330    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876818    8.055024   11.562595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051740    5.863161   11.596990    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572310    7.695069   12.455192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784369    5.486879   12.428960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269681    7.324758   13.275738    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502353    5.116403   13.269921    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.944048    6.956183   14.117652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148208    4.776902   14.104744    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688426    6.592579   14.922109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888511    4.396938   14.910731    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390928    6.233065   15.734990    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167839    8.421131   15.748471    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078945    5.878307   16.559676    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869598    8.068828   16.586663    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776460    5.513606   17.406358    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572664    7.693456   17.407187    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474768    5.157500   18.180810    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275505    7.342430   18.173097    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174475    4.781589   19.031105    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974632    6.978228   18.970321    ( 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 04:01:42  -142.150522  -1.47
iter:   2 04:03:00  -142.188399  -1.88  -1.95
iter:   3 04:04:18  -143.384067  -2.05  -1.96
iter:   4 04:05:36  -138.224726  -2.67  -1.89
iter:   5 04:06:56  -138.032184  -3.03  -2.45
iter:   6 04:08:16  -137.942390c -3.48  -2.52
iter:   7 04:09:29  -137.920461c -3.81  -2.65
iter:   8 04:10:39  -137.875355c -3.55  -2.71
iter:   9 04:12:00  -137.868278c -4.13  -2.95
iter:  10 04:13:20  -137.865997c -4.73  -3.07
iter:  11 04:14:39  -137.863154c -4.46  -3.13
iter:  12 04:15:57  -137.865617c -4.83  -3.30
iter:  13 04:17:14  -137.867916c -5.01  -3.36
iter:  14 04:18:30  -137.863875c -5.38  -3.30
iter:  15 04:19:45  -137.863259c -5.36  -3.60
iter:  16 04:20:59  -137.862891c -5.46  -3.71
iter:  17 04:22:11  -137.862656c -5.76  -3.83
iter:  18 04:23:29  -137.862587c -6.32  -3.91
iter:  19 04:24:44  -137.862468c -6.57  -3.98
iter:  20 04:25:59  -137.862639c -6.47  -4.01c
iter:  21 04:27:14  -137.862317c -6.60  -3.94
iter:  22 04:28:30  -137.862330c -6.81  -4.23c
iter:  23 04:29:45  -137.862333c -7.09  -4.30c
iter:  24 04:31:00  -137.862401c -6.99  -4.40c
iter:  25 04:32:16  -137.862410c -7.23  -4.52c
iter:  26 04:33:31  -137.862466c -7.48c -4.57c

Converged after 26 iterations.

Dipole moment: (-158.102807, 0.509717, -0.034315) |e|*Ang

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

Kinetic:       -240.132485
Potential:      +39.171165
External:        +0.000000
XC:             +67.604112
Entropy (-ST):   -2.561235
Local:           -3.224641
--------------------------
Free energy:   -139.143084
Extrapolated:  -137.862466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42653    1.55613
  0   355     -0.40810    1.48922
  0   356     -0.37798    1.36657
  0   357     -0.36278    1.29901

  1   354     -0.36110    1.29137
  1   355     -0.33937    1.18911
  1   356     -0.33343    1.16028
  1   357     -0.31435    1.06618


Fermi level: -0.30109

No gap

Forces in eV/Ang:
  0 Au    0.00824   -0.05918   -0.05544
  1 Pd   -0.03558   -0.03583    0.15817
  2 Pd    0.03294   -0.00710    0.03962
  3 Au    0.06819   -0.00145   -0.16016
  4 Pd   -0.07667   -0.00432   -0.16452
  5 Pd   -0.01108    0.06730   -0.09945
  6 Au   -0.02835   -0.00537    0.08760
  7 Pd   -0.06650    0.03755   -0.00597
  8 Pd   -0.06583   -0.03048   -0.10349
  9 Pd    0.09070    0.00243   -0.12972
 10 Pd    0.05044    0.01025   -0.03488
 11 Pd   -0.00383   -0.13216   -0.11811
 12 Au    0.01460    0.08851    0.11998
 13 Pd    0.00698   -0.04836   -0.00295
 14 Pd   -0.03439    0.04842    0.07343
 15 Pd   -0.01268   -0.02442    0.11091
 16 Pd    0.08767   -0.00663    0.07573
 17 Pd    0.05174   -0.04308    0.08346
 18 Pd   -0.00589   -0.02897    0.16736
 19 Au   -0.03830   -0.06028    0.19749
 20 Pd   -0.02024   -0.03749   -0.04772
 21 Au    0.05355    0.02604    0.13686
 22 Pd    0.00745   -0.01604   -0.19629
 23 Au    0.00450   -0.00460   -0.06285
 24 Pd    0.06667    0.03384    0.07440
 25 Pd    0.16466   -0.12301    0.07827
 26 Pd   -0.02926   -0.00116    0.07083
 27 Pd    0.00683   -0.01760    0.05686
 28 Au   -0.03017    0.02104   -0.21852
 29 Pd   -0.09319    0.06851   -0.18759
 30 Pd   -0.08346    0.05160    0.02741
 31 Pd   -0.02635    0.08990    0.09832
 32 Pd   -0.05599    0.01861    0.00514
 33 Pd    0.03975   -0.00748    0.01414
 34 Au    0.15069    0.01862   -0.14626
 35 Pd   -0.04867   -0.04291   -0.00610
 36 Au   -0.05973    0.07383   -0.00606
 37 Pd   -0.02727   -0.06655    0.06240
 38 Pd    0.00788    0.03979   -0.00366
 39 Pd   -0.07018    0.02601    0.02732
 40 Pd    0.04807   -0.13583    0.06278
 41 Pd    0.08047   -0.03544   -0.09778
 42 Pd    0.05137    0.04570    0.13983
 43 Pd    0.05267   -0.01743    0.18003
 44 Pd   -0.00992    0.04086   -0.06700
 45 Pd   -0.04981   -0.00149   -0.03269
 46 Au   -0.13133    0.13218    0.03162
 47 Pd   -0.03165    0.05243   -0.15181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288382   -0.005566    9.987198    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063005    2.189289   10.047345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602336    4.050225   10.840444    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819436    1.829243   10.734884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244019    3.675282   11.587319    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498060    1.498164   11.612055    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951370    3.328461   12.447177    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150127    1.097388   12.451378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717036    2.931699   13.295215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904595    0.718086   13.286097    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366103    2.567705   14.097215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604602    0.395956   14.110112    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056953    2.185059   14.921386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283405   -0.006198   14.906679    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812279    1.821302   15.716472    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594120    4.027031   15.726937    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507637    1.436495   16.543101    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269179    3.664824   16.541972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177237    1.058022   17.429046    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983164    3.288577   17.473266    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893445    0.693534   18.180015    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680517    2.945434   18.254967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582511    0.349018   18.942878    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391169    2.550178   19.021231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890084    4.412078   10.042258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694423    6.557942   10.046011    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163802    8.416029   10.833666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389800    6.209400   10.851070    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874396    8.056163   11.522168    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036103    5.871163   11.566926    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564213    7.701043   12.457802    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784349    5.495439   12.434675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260957    7.326128   13.275982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510255    5.112826   13.270069    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955781    6.957135   14.104687    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136590    4.774492   14.105570    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685788    6.600519   14.922541    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888725    4.389117   14.916902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393346    6.238403   15.734423    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157573    8.422783   15.754162    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085110    5.865482   16.567891    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878646    8.066101   16.581477    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783940    5.522270   17.428912    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580495    7.691071   17.434587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471464    5.167631   18.170439    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268645    7.344932   18.165207    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158389    4.800496   19.038296    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971135    6.987450   18.944200    ( 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 04:35:15  -139.304638  -2.08
iter:   2 04:36:12  -140.308492  -2.21  -2.19
iter:   3 04:37:15  -139.886512  -2.50  -2.13
iter:   4 04:38:17  -138.005411  -3.19  -2.13
iter:   5 04:39:12  -137.964456  -3.82  -2.88
iter:   6 04:40:01  -137.955748c -4.33  -2.98
iter:   7 04:40:55  -137.950883c -4.44  -3.11
iter:   8 04:41:51  -137.948556c -4.51  -3.21
iter:   9 04:42:49  -137.949285c -5.05  -3.39
iter:  10 04:43:58  -137.948664c -5.38  -3.42
iter:  11 04:45:03  -137.948123c -5.26  -3.48
iter:  12 04:46:21  -137.948201c -5.44  -3.67
iter:  13 04:47:46  -137.948085c -5.95  -3.80
iter:  14 04:49:07  -137.947755c -5.90  -3.91
iter:  15 04:50:29  -137.947592c -6.19  -4.08c
iter:  16 04:51:49  -137.947637c -6.48  -4.17c
iter:  17 04:53:10  -137.947501c -6.75  -4.11c
iter:  18 04:54:31  -137.947491c -7.02  -4.26c
iter:  19 04:55:51  -137.947487c -7.00  -4.32c
iter:  20 04:57:12  -137.947488c -7.19  -4.42c
iter:  21 04:58:33  -137.947505c -7.33  -4.52c
iter:  22 04:59:53  -137.947519c -7.54c -4.61c

Converged after 22 iterations.

Dipole moment: (-157.654053, 0.887005, -0.031787) |e|*Ang

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

Kinetic:       -242.285294
Potential:      +40.887295
External:        +0.000000
XC:             +67.944036
Entropy (-ST):   -2.551528
Local:           -3.217792
--------------------------
Free energy:   -139.223283
Extrapolated:  -137.947519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43049    1.54516
  0   355     -0.41550    1.49036
  0   356     -0.38484    1.36553
  0   357     -0.36808    1.29079

  1   354     -0.36626    1.28244
  1   355     -0.34594    1.18652
  1   356     -0.34018    1.15858
  1   357     -0.31812    1.04959


Fermi level: -0.30819

No gap

Forces in eV/Ang:
  0 Au   -0.00844   -0.06255   -0.02440
  1 Pd    0.00886   -0.01574    0.07055
  2 Pd   -0.02155   -0.04195    0.00026
  3 Au   -0.01051    0.02582   -0.08485
  4 Pd    0.03581   -0.00997   -0.07709
  5 Pd   -0.02431   -0.01432   -0.07611
  6 Au   -0.00858   -0.00131    0.06807
  7 Pd   -0.01334    0.03344    0.06667
  8 Pd   -0.06433   -0.02346   -0.05608
  9 Pd    0.01593    0.04190   -0.06869
 10 Pd    0.00844   -0.02052   -0.01159
 11 Pd   -0.02137   -0.02326   -0.10070
 12 Au    0.04138    0.00232    0.08165
 13 Pd    0.00738    0.02601    0.04263
 14 Pd    0.00127    0.01809    0.06246
 15 Pd   -0.02403   -0.01369    0.04711
 16 Pd    0.02677    0.02337   -0.04541
 17 Pd    0.04808   -0.01850    0.07190
 18 Pd    0.00408    0.02924    0.07173
 19 Au   -0.01183   -0.01781    0.13042
 20 Pd    0.00764    0.04091   -0.02397
 21 Au    0.01218    0.01327    0.06110
 22 Pd   -0.00456    0.01315   -0.04219
 23 Au    0.00336    0.03983   -0.01242
 24 Pd    0.03485   -0.00317    0.04661
 25 Pd    0.12823   -0.06370   -0.00872
 26 Pd   -0.02501    0.04359    0.01795
 27 Pd   -0.01485    0.03863   -0.01100
 28 Au   -0.00544    0.01035   -0.13507
 29 Pd   -0.00023   -0.00355   -0.05361
 30 Pd   -0.05652    0.05320   -0.00960
 31 Pd   -0.05868    0.04036    0.11797
 32 Pd    0.03833    0.02949    0.04478
 33 Pd   -0.06041    0.01348    0.07132
 34 Au   -0.02057   -0.01900   -0.10290
 35 Pd    0.05469    0.01599   -0.03780
 36 Au    0.00098   -0.04598    0.06993
 37 Pd   -0.01773   -0.00321    0.09318
 38 Pd   -0.01483   -0.01578   -0.02492
 39 Pd    0.05240   -0.00393   -0.08852
 40 Pd    0.04308   -0.08255   -0.08163
 41 Pd    0.01776   -0.03071   -0.21298
 42 Pd    0.01561   -0.03138    0.04018
 43 Pd    0.02005   -0.01308    0.05132
 44 Pd    0.01523   -0.03402   -0.00048
 45 Pd   -0.00942   -0.02786    0.03259
 46 Au   -0.10571    0.07829    0.03983
 47 Pd   -0.03907    0.01624   -0.01350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288625   -0.017991    9.979521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061019    2.184145   10.071250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602485    4.046868   10.845329    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824489    1.832665   10.702346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240823    3.675477   11.561506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496092    1.503611   11.592661    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945344    3.333321   12.458500    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141141    1.103372   12.460293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709630    2.927168   13.286388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911461    0.722074   13.272949    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366025    2.565315   14.094393    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604022    0.393321   14.093192    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060499    2.185843   14.938560    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285191   -0.004762   14.911496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814722    1.823725   15.725076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591057    4.023508   15.736139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518249    1.434867   16.536413    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276183    3.660706   16.553389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177468    1.054540   17.454656    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981780    3.282348   17.516431    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893669    0.691918   18.172465    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682345    2.950672   18.279111    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581082    0.347556   18.918205    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393177    2.553610   19.018729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900752    4.415178   10.058995    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.724087    6.537791   10.054995    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156524    8.420627   10.841083    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388842    6.211354   10.856580    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873158    8.057463   11.474577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026313    5.874140   11.540512    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552943    7.711831   12.457116    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777153    5.504250   12.451869    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261697    7.330787   13.282766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506403    5.111694   13.280207    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954241    6.953892   14.085623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136310    4.777463   14.101042    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687397    6.596527   14.934183    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888141    4.385150   14.933289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393032    6.238739   15.730253    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159869    8.422069   15.744550    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094788    5.848962   16.559474    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885152    8.061025   16.550170    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790530    5.523262   17.448785    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588043    7.687797   17.458399    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471059    5.170089   18.164263    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263545    7.343359   18.164293    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.134582    4.822968   19.049706    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963701    6.995882   18.925555    ( 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 05:01:55  -138.526302  -2.15
iter:   2 05:03:16  -138.300437  -2.59  -2.36
iter:   3 05:04:37  -138.019370  -3.35  -2.57
iter:   4 05:05:58  -138.021510c -3.92  -2.98
iter:   5 05:07:19  -138.027106c -4.18  -2.99
iter:   6 05:08:40  -138.005409c -4.34  -2.95
iter:   7 05:10:02  -138.003868c -4.61  -3.23
iter:   8 05:11:23  -138.002922c -4.81  -3.34
iter:   9 05:12:45  -138.002604c -5.11  -3.47
iter:  10 05:14:03  -138.002505c -5.25  -3.62
iter:  11 05:15:19  -138.002532c -5.52  -3.70
iter:  12 05:16:34  -138.002966c -5.85  -3.82
iter:  13 05:18:30  -138.002491c -6.06  -3.75
iter:  14 05:19:45  -138.002292c -6.02  -3.89
iter:  15 05:20:49  -138.002171c -6.17  -4.11c
iter:  16 05:21:54  -138.002113c -6.66  -4.22c
iter:  17 05:23:16  -138.002091c -6.86  -4.26c
iter:  18 05:24:47  -138.002131c -6.92  -4.31c
iter:  19 05:26:12  -138.002050c -7.04  -4.24c
iter:  20 05:27:31  -138.002060c -7.31  -4.41c
iter:  21 05:28:56  -138.002072c -7.51c -4.55c

Converged after 21 iterations.

Dipole moment: (-156.720631, 1.481144, -0.030177) |e|*Ang

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

Kinetic:       -244.569650
Potential:      +42.698191
External:        +0.000000
XC:             +68.340982
Entropy (-ST):   -2.540853
Local:           -3.201168
--------------------------
Free energy:   -139.272499
Extrapolated:  -138.002072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43681    1.53506
  0   355     -0.42448    1.48964
  0   356     -0.39421    1.36636
  0   357     -0.37592    1.28468

  1   354     -0.37410    1.27632
  1   355     -0.35411    1.18167
  1   356     -0.34767    1.15038
  1   357     -0.32497    1.03802


Fermi level: -0.31737

No gap

Forces in eV/Ang:
  0 Au   -0.00368   -0.00807    0.01724
  1 Pd    0.01265   -0.00881   -0.00905
  2 Pd   -0.00959   -0.02981    0.02116
  3 Au   -0.03753    0.00306   -0.01224
  4 Pd    0.02906    0.01611    0.02514
  5 Pd   -0.01003   -0.03723   -0.05399
  6 Au    0.01215    0.00229    0.05404
  7 Pd   -0.00437    0.00575    0.05541
  8 Pd   -0.03746    0.00424   -0.00839
  9 Pd   -0.00294    0.04987   -0.03503
 10 Pd    0.00637    0.02432   -0.01635
 11 Pd   -0.02176   -0.00935   -0.07489
 12 Au    0.03513    0.00170    0.06006
 13 Pd   -0.01358    0.00741    0.05949
 14 Pd    0.01306    0.00483    0.02915
 15 Pd    0.00247   -0.04015    0.01859
 16 Pd   -0.01543    0.01656   -0.03614
 17 Pd    0.03904    0.00797    0.00866
 18 Pd    0.02152    0.02048   -0.00197
 19 Au   -0.02911    0.03483    0.07570
 20 Pd    0.02421    0.02427   -0.02943
 21 Au    0.00693   -0.00545    0.01247
 22 Pd   -0.01572    0.01296   -0.00851
 23 Au   -0.01950    0.03015    0.02364
 24 Pd    0.00672    0.00370    0.02119
 25 Pd    0.03157   -0.02529   -0.03143
 26 Pd   -0.01262    0.03342   -0.00607
 27 Pd   -0.00276    0.02422    0.02291
 28 Au    0.00638   -0.01901   -0.06191
 29 Pd    0.03989   -0.01759    0.01225
 30 Pd   -0.00903    0.00589    0.01547
 31 Pd   -0.02413    0.01679    0.04910
 32 Pd   -0.00870    0.01880   -0.01126
 33 Pd   -0.05056    0.01003    0.00162
 34 Au   -0.00876    0.00016   -0.09960
 35 Pd    0.02537   -0.03380   -0.04138
 36 Au    0.01022   -0.01632    0.04335
 37 Pd   -0.00634   -0.00378    0.06820
 38 Pd    0.01589   -0.03036    0.01942
 39 Pd    0.06106   -0.01643   -0.02304
 40 Pd   -0.00553   -0.01484   -0.03174
 41 Pd   -0.01208   -0.01930   -0.09812
 42 Pd   -0.02420   -0.02605    0.01078
 43 Pd   -0.01898    0.00561   -0.03366
 44 Pd    0.00488   -0.04711    0.03422
 45 Pd    0.03491   -0.00007   -0.00870
 46 Au   -0.02178    0.02970    0.02023
 47 Pd   -0.01866   -0.00032   -0.01293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288687   -0.023610    9.978527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061120    2.180458   10.081137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602377    4.042594   10.851482    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822757    1.833835   10.684894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241098    3.678458   11.553158    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494643    1.502349   11.576680    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943874    3.336607   12.470041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135584    1.106216   12.470344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702753    2.926178   13.282388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914629    0.729662   13.263002    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366659    2.568548   14.090773    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601551    0.391102   14.076803    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065724    2.186750   14.953897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283907   -0.004310   14.920939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817918    1.825126   15.731568    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590774    4.016112   15.742347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521253    1.435117   16.529682    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283835    3.660215   16.558100    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180543    1.053881   17.466575    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977142    3.284454   17.547367    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896904    0.692306   18.164686    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684020    2.952410   18.292716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578174    0.347863   18.903696    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391351    2.558045   19.021130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906563    4.417853   10.069984    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.740469    6.524865   10.056451    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151496    8.426060   10.843947    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388646    6.214052   10.863998    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873529    8.054987   11.443193    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026025    5.873749   11.528631    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547481    7.716603   12.459568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772210    5.510232   12.463678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258710    7.334894   13.282893    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499886    5.111781   13.282907    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953604    6.953012   14.064332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136918    4.773299   14.094159    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689604    6.594344   14.943922    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887671    4.382159   14.948566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395966    6.235417   15.731880    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167307    8.419517   15.740033    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097721    5.840658   16.554162    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886631    8.056599   16.527573    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790285    5.521781   17.460669    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588916    7.687275   17.465667    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470723    5.166504   18.165402    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265945    7.343827   18.160691    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.122103    4.837216   19.057571    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958401    7.000222   18.912685    ( 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 05:30:52  -138.144905  -2.55
iter:   2 05:32:04  -138.152831  -3.14  -2.68
iter:   3 05:33:16  -138.177750c -3.61  -2.74
iter:   4 05:34:35  -138.026659c -4.09  -2.64
iter:   5 05:35:47  -138.023259c -4.59  -3.23
iter:   6 05:37:07  -138.021463c -4.76  -3.32
iter:   7 05:38:23  -138.020676c -4.98  -3.43
iter:   8 05:39:37  -138.020348c -5.29  -3.55
iter:   9 05:40:39  -138.020287c -5.33  -3.70
iter:  10 05:41:40  -138.021205c -5.65  -3.85
iter:  11 05:42:56  -138.020312c -5.98  -3.67
iter:  12 05:43:51  -138.020208c -6.31  -3.98
iter:  13 05:44:52  -138.020175c -6.24  -4.05c
iter:  14 05:45:41  -138.020119c -6.39  -4.21c
iter:  15 05:46:35  -138.020054c -6.80  -4.34c
iter:  16 05:47:37  -138.020019c -6.95  -4.41c
iter:  17 05:48:46  -138.019993c -7.18  -4.50c
iter:  18 05:49:55  -138.020013c -7.39  -4.54c
iter:  19 05:50:57  -138.020010c -7.63c -4.53c

Converged after 19 iterations.

Dipole moment: (-156.420673, 1.800763, -0.029742) |e|*Ang

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

Kinetic:       -245.756217
Potential:      +43.663219
External:        +0.000000
XC:             +68.533958
Entropy (-ST):   -2.535269
Local:           -3.193336
--------------------------
Free energy:   -139.287645
Extrapolated:  -138.020010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44193    1.53291
  0   355     -0.42900    1.48503
  0   356     -0.40047    1.36866
  0   357     -0.38209    1.28673

  1   354     -0.37897    1.27232
  1   355     -0.35946    1.17985
  1   356     -0.35249    1.14592
  1   357     -0.32947    1.03187


Fermi level: -0.32309

No gap

Forces in eV/Ang:
  0 Au    0.00205    0.01416    0.02417
  1 Pd    0.00334    0.01221   -0.02036
  2 Pd   -0.00750   -0.02060    0.01361
  3 Au   -0.03082   -0.00557    0.02585
  4 Pd    0.02480    0.00066    0.05010
  5 Pd   -0.00401   -0.02636   -0.01368
  6 Au    0.01605   -0.01510    0.00171
  7 Pd    0.00490    0.00605    0.03426
  8 Pd    0.00125    0.00649    0.01730
  9 Pd   -0.01415    0.01657   -0.00029
 10 Pd   -0.00921    0.00764   -0.00996
 11 Pd   -0.00867    0.01422   -0.03550
 12 Au    0.01785   -0.02410    0.02780
 13 Pd    0.00499    0.00487    0.02863
 14 Pd    0.01206   -0.00136   -0.00210
 15 Pd    0.01547   -0.01418   -0.00466
 16 Pd   -0.02041    0.01495   -0.01421
 17 Pd    0.00256    0.00543   -0.00454
 18 Pd   -0.00097    0.01854   -0.02330
 19 Au   -0.00700    0.03727    0.03323
 20 Pd    0.02535    0.02098   -0.01405
 21 Au   -0.01555   -0.01141   -0.01512
 22 Pd   -0.01537    0.00249    0.00867
 23 Au   -0.01040    0.00397    0.01629
 24 Pd   -0.00965   -0.00502    0.00179
 25 Pd   -0.01676   -0.00093   -0.03409
 26 Pd    0.00360    0.00564   -0.01405
 27 Pd    0.01354    0.01046    0.01078
 28 Au    0.00744   -0.01484   -0.02074
 29 Pd    0.02762   -0.00670    0.02280
 30 Pd    0.00064   -0.01515    0.01775
 31 Pd    0.01811   -0.00589   -0.00253
 32 Pd   -0.00684    0.00195    0.01157
 33 Pd   -0.02436    0.01301    0.01465
 34 Au   -0.02520    0.00722   -0.03293
 35 Pd   -0.00654    0.00607   -0.00764
 36 Au    0.00965   -0.02542    0.00504
 37 Pd    0.00660    0.01769    0.03869
 38 Pd    0.01610   -0.03059   -0.00305
 39 Pd    0.03509   -0.01813   -0.03527
 40 Pd   -0.00987    0.02048   -0.03958
 41 Pd   -0.02067   -0.00676   -0.02266
 42 Pd   -0.02229   -0.01487   -0.01033
 43 Pd   -0.01683    0.00048   -0.04424
 44 Pd   -0.00726   -0.01650    0.02664
 45 Pd    0.01633    0.01765   -0.01520
 46 Au    0.01360   -0.00004    0.02221
 47 Pd    0.00724    0.00238    0.00376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288969   -0.023008    9.981045    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061368    2.181217   10.080829    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601622    4.039373   10.854199    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819084    1.833307   10.684925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243787    3.678919   11.557280    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493838    1.499253   11.572227    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945540    3.335088   12.472517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135079    1.107577   12.475902    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701391    2.926651   13.283196    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913909    0.732847   13.260685    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366047    2.570044   14.088813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600048    0.391511   14.069357    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068806    2.184616   14.960197    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284333   -0.003969   14.925796    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819532    1.825516   15.732780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592520    4.013163   15.743413    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519647    1.437039   16.527564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285627    3.660546   16.558762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180857    1.056012   17.466238    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975314    3.288964   17.556604    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900323    0.694807   18.161615    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682776    2.951368   18.293408    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575963    0.348182   18.901729    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389800    2.559189   19.023034    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906552    4.417795   10.072045    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.741639    6.522305   10.052823    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151098    8.427558   10.843034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390281    6.215660   10.866634    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874282    8.052968   11.435364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028936    5.873281   11.528850    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546281    7.715718   12.462273    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773481    5.510949   12.465743    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257122    7.335842   13.284281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496170    5.113389   13.285107    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951558    6.953927   14.056303    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136052    4.773041   14.092163    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.690615    6.591464   14.945830    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888154    4.383462   14.955809    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398374    6.231451   15.731782    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172256    8.417142   15.735302    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097167    5.841112   16.549037    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884809    8.054908   16.520964    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787781    5.519963   17.461766    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587235    7.687185   17.462180    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469787    5.164078   18.168490    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268043    7.345973   18.158207    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.121280    4.839902   19.061451    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958341    7.001342   18.910607    ( 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 05:52:44  -138.046408  -3.38
iter:   2 05:53:53  -138.049528  -3.93  -3.05
iter:   3 05:54:58  -138.074000c -4.29  -3.07
iter:   4 05:55:57  -138.026407c -4.70  -2.90
iter:   5 05:57:04  -138.025231c -5.45  -3.52
iter:   6 05:58:13  -138.024773c -5.51  -3.65
iter:   7 05:59:21  -138.024622c -5.70  -3.79
iter:   8 06:00:29  -138.024691c -6.02  -3.94
iter:   9 06:01:38  -138.024886c -6.33  -4.06c
iter:  10 06:02:47  -138.024772c -6.38  -3.98
iter:  11 06:03:55  -138.024716c -6.57  -4.07c
iter:  12 06:04:53  -138.024667c -6.85  -4.32c
iter:  13 06:05:54  -138.024630c -7.24  -4.45c
iter:  14 06:06:57  -138.024594c -7.28  -4.53c
iter:  15 06:08:00  -138.024578c -7.37  -4.69c
iter:  16 06:09:03  -138.024560c -7.61c -4.66c

Converged after 16 iterations.

Dipole moment: (-156.512229, 1.817548, -0.029311) |e|*Ang

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

Kinetic:       -245.862072
Potential:      +43.751181
External:        +0.000000
XC:             +68.552371
Entropy (-ST):   -2.534869
Local:           -3.198605
--------------------------
Free energy:   -139.291995
Extrapolated:  -138.024560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44324    1.53548
  0   355     -0.42911    1.48320
  0   356     -0.40179    1.37183
  0   357     -0.38339    1.29002

  1   354     -0.37973    1.27316
  1   355     -0.36024    1.18080
  1   356     -0.35313    1.14620
  1   357     -0.32989    1.03104


Fermi level: -0.32368

No gap

Forces in eV/Ang:
  0 Au    0.00171    0.01005    0.02484
  1 Pd   -0.00546    0.01171   -0.00889
  2 Pd    0.00264   -0.00934    0.00892
  3 Au   -0.00906   -0.00599    0.02093
  4 Pd    0.00433    0.00203    0.03626
  5 Pd   -0.00708   -0.01002   -0.01183
  6 Au    0.00975    0.00041    0.00868
  7 Pd    0.00232   -0.00021    0.01366
  8 Pd    0.00541    0.00569    0.01288
  9 Pd   -0.00596    0.00222   -0.00667
 10 Pd   -0.00304   -0.00400   -0.00337
 11 Pd    0.00176    0.00511   -0.01488
 12 Au    0.00653    0.00384    0.00820
 13 Pd   -0.00559   -0.00357    0.01017
 14 Pd    0.01017    0.00406   -0.00978
 15 Pd    0.01014   -0.00499    0.00428
 16 Pd   -0.01403    0.00048   -0.00802
 17 Pd   -0.00238    0.00562    0.00640
 18 Pd    0.00025    0.00623   -0.01129
 19 Au   -0.00364    0.01994    0.01884
 20 Pd    0.00343    0.01394   -0.01764
 21 Au   -0.01026   -0.00147   -0.01368
 22 Pd   -0.00616   -0.00470   -0.00624
 23 Au   -0.00640   -0.00087   -0.00050
 24 Pd   -0.00344   -0.00855    0.00046
 25 Pd   -0.00146   -0.00519   -0.01661
 26 Pd    0.00110   -0.00190   -0.00762
 27 Pd    0.00261   -0.00200    0.00928
 28 Au    0.00564   -0.00364   -0.01466
 29 Pd    0.01044   -0.00625    0.00909
 30 Pd    0.00518   -0.00937    0.00140
 31 Pd    0.01281   -0.01479   -0.01305
 32 Pd   -0.01315    0.00463   -0.00368
 33 Pd   -0.00478    0.00227   -0.00249
 34 Au    0.00307    0.00051   -0.01527
 35 Pd    0.00332   -0.00760   -0.00314
 36 Au   -0.00351   -0.00175    0.00010
 37 Pd   -0.00140    0.00475    0.00884
 38 Pd    0.00115   -0.01391    0.00952
 39 Pd    0.01220   -0.01110   -0.01355
 40 Pd   -0.01165    0.01443   -0.01182
 41 Pd   -0.00085   -0.00098   -0.01743
 42 Pd   -0.00455   -0.00571   -0.00372
 43 Pd   -0.00535   -0.00375   -0.03320
 44 Pd   -0.00382    0.00270    0.00930
 45 Pd    0.00384    0.00901   -0.02344
 46 Au    0.00837    0.00877    0.00710
 47 Pd    0.00322    0.00117   -0.00705

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.580    37.579   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    140.666   140.666   1.4% ||
Hamiltonian:                                19.713     0.092   0.0% |
 Atomic:                                     2.747     1.614   0.0% |
  XC Correction:                             1.132     1.132   0.0% |
 Calculate atomic Hamiltonians:             11.504    11.504   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.302     5.302   0.1% |
LCAO initialization:                       121.156     0.319   0.0% |
 LCAO eigensolver:                           6.401     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.404     0.404   0.0% |
  Potential matrix:                          5.850     5.850   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                             112.650   112.650   1.1% |
 Set positions (LCAO WFS):                   1.786     0.766   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.721     0.721   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.537     0.537   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                9967.655   783.962   7.6% |--|
 Davidson:                                7852.450  1492.515  14.4% |-----|
  Apply H:                                 799.247   785.905   7.6% |--|
   HMM T:                                   13.342    13.342   0.1% |
  Subspace diag:                          1419.553     0.035   0.0% |
   calc_h_matrix:                         1063.718   221.105   2.1% ||
    Apply H:                               842.613   829.036   8.0% |--|
     HMM T:                                 13.577    13.577   0.1% |
   diagonalize:                             45.098    45.098   0.4% |
   rotate_psi:                             310.701   310.701   3.0% ||
  calc. matrices:                         2923.351  1314.681  12.7% |----|
   Apply H:                               1608.671  1582.495  15.3% |-----|
    HMM T:                                  26.176    26.176   0.3% |
  diagonalize:                             652.935   652.935   6.3% |--|
  rotate_psi:                              564.848   564.848   5.5% |-|
 Density:                                  804.469     0.007   0.0% |
  Atomic density matrices:                   1.788     1.788   0.0% |
  Mix:                                     315.584   315.584   3.1% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          486.974   486.969   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              499.164     2.024   0.0% |
  Atomic:                                  106.049    78.021   0.8% |
   XC Correction:                           28.028    28.028   0.3% |
  Calculate atomic Hamiltonians:           258.495   258.495   2.5% ||
  Communicate:                               0.797     0.797   0.0% |
  Poisson:                                   1.311     1.311   0.0% |
  XC 3D grid:                              130.489   130.489   1.3% ||
 Orthonormalize:                            27.611     0.003   0.0% |
  calc_s_matrix:                             4.686     4.686   0.0% |
  inverse-cholesky:                          0.869     0.869   0.0% |
  projections:                              15.438    15.438   0.1% |
  rotate_psi_s:                              6.614     6.614   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.558    48.558   0.5% |
-------------------------------------------------------------------
Total:                                             10335.896 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 06:09:20 2023
