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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 01:30:06 2023
Arch:   x86_64
Pid:    48550
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.09 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 01:33:52  -177.341167
iter:   2 01:35:14  -169.147729  -1.31  -1.21
iter:   3 01:36:35  -182.751048  -1.44  -1.25
iter:   4 01:37:56  -157.642121  -1.45  -1.21
iter:   5 01:39:18  -147.837564  -0.72  -1.34
iter:   6 01:40:39  -142.875599  -1.68  -1.66
iter:   7 01:42:00  -140.996615  -2.19  -1.78
iter:   8 01:43:22  -141.530442  -1.82  -1.83
iter:   9 01:44:43  -138.103445  -2.47  -1.89
iter:  10 01:46:00  -137.569721  -2.72  -2.01
iter:  11 01:47:17  -137.472223  -2.68  -2.08
iter:  12 01:48:33  -137.199377  -2.79  -2.18
iter:  13 01:49:50  -137.188705c -3.18  -2.29
iter:  14 01:51:08  -137.187370c -3.13  -2.40
iter:  15 01:52:25  -137.034652c -3.67  -2.44
iter:  16 01:53:42  -136.971461c -3.58  -2.60
iter:  17 01:54:59  -136.961414c -3.95  -2.86
iter:  18 01:56:17  -136.960036c -4.06  -3.01
iter:  19 01:57:35  -136.956422c -4.82  -3.13
iter:  20 01:58:52  -136.958384c -5.17  -3.19
iter:  21 02:00:10  -136.963722c -4.91  -3.24
iter:  22 02:01:27  -136.955826c -5.10  -3.09
iter:  23 02:02:44  -136.955101c -5.40  -3.42
iter:  24 02:04:02  -136.955112c -5.75  -3.63
iter:  25 02:05:20  -136.955090c -6.14  -3.75
iter:  26 02:06:37  -136.955639c -6.08  -3.81
iter:  27 02:07:55  -136.954816c -6.25  -3.90
iter:  28 02:09:14  -136.955661c -6.49  -3.79
iter:  29 02:10:33  -136.955171c -6.69  -3.99
iter:  30 02:11:51  -136.955028c -6.67  -4.16c
iter:  31 02:13:10  -136.955029c -7.04  -4.26c
iter:  32 02:14:29  -136.955067c -7.27  -4.35c
iter:  33 02:15:46  -136.954791c -7.41c -4.37c

Converged after 33 iterations.

Dipole moment: (-156.938633, 0.328147, -0.090502) |e|*Ang

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

Kinetic:       -216.592925
Potential:      +15.553937
External:        +0.000000
XC:             +68.865975
Entropy (-ST):   -2.605493
Local:           -3.479031
--------------------------
Free energy:   -138.257537
Extrapolated:  -136.954791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38692    1.50623
  0   358     -0.37426    1.45767
  0   359     -0.36120    1.40455
  0   360     -0.32168    1.22742

  1   357     -0.31775    1.20872
  1   358     -0.30507    1.14733
  1   359     -0.28647    1.05534
  1   360     -0.27946    1.02034


Fermi level: -0.27539

No gap

Forces in eV/Ang:
  0 Pd    0.04848   -0.06261    0.47847
  1 Pd    0.07321   -0.03298    0.47820
  2 Pd   -0.03494    0.01074    0.11264
  3 Pd   -0.01436    0.03850    0.13895
  4 Pd    0.00471    0.09809   -0.41834
  5 Pd   -0.09373   -0.03293   -0.40584
  6 Pd    0.01048    0.06548   -0.23644
  7 Pd    0.04881   -0.03407   -0.52386
  8 Pd   -0.10535   -0.02574   -0.03609
  9 Pd    0.17008    0.10996   -0.32408
 10 Au   -0.31161    0.23759   -0.13074
 11 Pd   -0.15379    0.03062    0.00877
 12 Au    0.40052    0.51058   -0.29182
 13 Au   -0.51409   -0.26401   -0.38366
 14 Pd    0.24819    0.16231    0.02461
 15 Pd   -0.28340   -0.00378    0.03780
 16 Pd   -0.36513   -0.11506    0.13684
 17 Pd    0.01276    0.07577    0.03366
 18 Au   -0.02005    0.12234    1.03234
 19 Pd    0.32764    0.08262    0.32061
 20 Pd    0.31278    0.11291    0.11440
 21 Pd   -0.15370    0.04121   -0.20694
 22 Pd   -0.15103   -0.02671   -0.41820
 23 Au   -0.18838    0.00078    0.18301
 24 Pd    0.06741   -0.04164    0.46418
 25 Pd    0.04582   -0.05475    0.47043
 26 Pd   -0.02786    0.04679    0.12352
 27 Pd   -0.04114    0.00795    0.14162
 28 Pd    0.04019    0.07461   -0.37867
 29 Pd   -0.06731   -0.05709   -0.36953
 30 Pd   -0.07933   -0.01490   -0.27402
 31 Pd    0.05142   -0.04798   -0.16880
 32 Pd   -0.02101   -0.12666   -0.46973
 33 Pd   -0.03822    0.02673   -0.20009
 34 Au    0.17465   -0.12576   -0.10665
 35 Pd    0.04179    0.05557   -0.11842
 36 Pd   -0.12373   -0.11838   -0.08569
 37 Pd    0.16200   -0.04219   -0.06685
 38 Au   -0.24935   -0.50752   -0.17947
 39 Au    0.55990    0.08183   -0.10310
 40 Pd    0.45566   -0.27299    0.08277
 41 Pd    0.27862    0.00050    0.27118
 42 Pd    0.07579   -0.02625    0.20537
 43 Pd   -0.40139   -0.12358    0.43807
 44 Pd   -0.35386    0.00351    0.00679
 45 Au   -0.08776    0.10808    0.82008
 46 Au    0.13660   -0.02775    0.14715
 47 Pd    0.13532    0.07834   -0.35687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285734   -0.006261   10.047847    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083393    2.195347   10.047820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584612    4.031923   10.830651    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791485    1.836054   10.833281    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281357    3.674217   11.596940    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476326    1.462470   11.598189    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974713    3.304515   12.434516    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183360    1.095915   12.405774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679979    2.928952   13.273938    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912336    0.743877   13.245139    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352132    2.588845   14.083859    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572727    0.369503   14.097810    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.116125    2.249704   14.887138    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.229477   -0.026401   14.877954    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817739    1.848435   15.738167    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559767    4.030471   15.739486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.449187    1.454258   16.568777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282162    3.671986   16.558459    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176474    1.111557   17.477714    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006430    3.306230   17.406540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926606    0.744172   18.205306    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675144    2.935648   18.173172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573004    0.363770   18.971433    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364454    2.565164   19.031554    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877999    4.393126   10.046418    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671026    6.590460   10.047043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175693    8.432819   10.831739    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379179    6.230289   10.833549    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875277    8.069159   11.600906    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069341    5.857344   11.601820    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556104    7.693768   12.430758    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773993    5.491815   12.441280    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278785    7.316151   13.230574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481878    5.132845   13.257538    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.991130    6.949800   14.086269    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182658    4.769288   14.085091    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654072    6.584097   14.907750    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887458    4.393071   14.909635    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.358358    6.178742   15.717759    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.234469    8.436322   15.725397    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121638    5.835754   16.563370    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899121    8.061748   16.582211    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776430    5.493988   17.395016    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.523899    7.682899   17.418286    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450314    5.130523   18.194545    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272110    7.339625   18.275874    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.192139    4.760956   19.027968    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.987197    6.970210   18.977566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:17:39  -170.116317  -1.01
iter:   2 02:18:57  -297.313296  -0.41  -1.49
iter:   3 02:20:15  -152.015748  -1.21  -1.14
iter:   4 02:21:32  -140.363596  -1.71  -1.78
iter:   5 02:22:50  -138.518659  -2.42  -2.09
iter:   6 02:24:08  -137.752593  -2.45  -2.23
iter:   7 02:25:25  -138.097712  -3.07  -2.38
iter:   8 02:26:42  -137.552005  -3.28  -2.28
iter:   9 02:28:02  -137.459618  -3.56  -2.55
iter:  10 02:29:21  -137.436672c -3.69  -2.71
iter:  11 02:30:39  -137.427620c -4.29  -2.86
iter:  12 02:31:50  -137.420361c -4.40  -2.94
iter:  13 02:32:47  -137.421362c -4.31  -3.08
iter:  14 02:33:45  -137.423056c -4.91  -3.25
iter:  15 02:34:43  -137.424617c -4.98  -3.18
iter:  16 02:35:51  -137.419500c -4.87  -3.34
iter:  17 02:37:06  -137.420139c -5.19  -3.54
iter:  18 02:38:04  -137.419276c -5.43  -3.55
iter:  19 02:39:03  -137.418352c -5.59  -3.67
iter:  20 02:40:26  -137.418382c -6.03  -3.87
iter:  21 02:41:50  -137.417831c -6.13  -3.94
iter:  22 02:43:13  -137.418439c -6.51  -4.01c
iter:  23 02:44:36  -137.418002c -6.60  -4.04c
iter:  24 02:45:59  -137.418194c -6.66  -4.15c
iter:  25 02:47:22  -137.418307c -6.66  -4.28c
iter:  26 02:48:46  -137.418376c -7.02  -4.39c
iter:  27 02:50:10  -137.418246c -6.94  -4.44c
iter:  28 02:51:33  -137.418338c -7.17  -4.55c
iter:  29 02:52:57  -137.418121c -7.49c -4.64c

Converged after 29 iterations.

Dipole moment: (-154.688055, 2.310597, -0.098208) |e|*Ang

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

Kinetic:       -230.451626
Potential:      +27.802285
External:        +0.000000
XC:             +69.989314
Entropy (-ST):   -2.610459
Local:           -3.452865
--------------------------
Free energy:   -138.723351
Extrapolated:  -137.418121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38978    1.49243
  0   358     -0.38138    1.45998
  0   359     -0.36722    1.40236
  0   360     -0.32651    1.21931

  1   357     -0.32561    1.21498
  1   358     -0.30943    1.13663
  1   359     -0.29328    1.05672
  1   360     -0.28147    0.99773


Fermi level: -0.28193

No gap

Forces in eV/Ang:
  0 Pd    0.01854   -0.06816    0.14642
  1 Pd    0.07279    0.00287    0.14988
  2 Pd    0.02807   -0.05270    0.03037
  3 Pd    0.05254    0.00636   -0.01003
  4 Pd   -0.03985    0.04144   -0.24436
  5 Pd   -0.06938    0.03116   -0.21630
  6 Pd   -0.03492    0.11889   -0.04700
  7 Pd   -0.07951    0.08993    0.10824
  8 Pd   -0.05570    0.00738   -0.04676
  9 Pd    0.04374   -0.02276   -0.09150
 10 Au    0.05407   -0.02644   -0.06373
 11 Pd   -0.14574    0.00759   -0.10532
 12 Au   -0.13751   -0.18545    0.07562
 13 Au    0.21693    0.11257    0.13445
 14 Pd    0.03607    0.02794   -0.04988
 15 Pd   -0.11930   -0.03279   -0.01305
 16 Pd    0.13245   -0.00544   -0.02911
 17 Pd    0.06615   -0.16417    0.07033
 18 Au    0.10255   -0.09022    0.17434
 19 Pd    0.09998   -0.04564    0.17999
 20 Pd    0.06096    0.04360    0.03444
 21 Pd   -0.03366    0.06702    0.00704
 22 Pd   -0.07817    0.03461   -0.05982
 23 Au   -0.23556    0.12873    0.12796
 24 Pd    0.05139   -0.02373    0.19566
 25 Pd    0.02687   -0.05012    0.19435
 26 Pd    0.08493   -0.03820   -0.04721
 27 Pd    0.00381   -0.05154   -0.04567
 28 Pd   -0.02717    0.01772   -0.23465
 29 Pd   -0.00783    0.01789   -0.25635
 30 Pd   -0.14550    0.01537   -0.02800
 31 Pd   -0.03887    0.01162    0.02651
 32 Pd    0.04901    0.01136    0.00882
 33 Pd   -0.06313   -0.00099   -0.13448
 34 Au    0.02570   -0.03525   -0.17498
 35 Pd    0.01553    0.08374   -0.15008
 36 Pd   -0.08825   -0.08814   -0.04351
 37 Pd    0.12907    0.05951   -0.07747
 38 Au    0.11754    0.19025    0.11382
 39 Au   -0.23735    0.01007    0.05589
 40 Pd    0.03639   -0.02397    0.01160
 41 Pd    0.08406   -0.10144   -0.08347
 42 Pd    0.06539   -0.03046    0.16256
 43 Pd    0.07084   -0.06742    0.17885
 44 Pd   -0.09044    0.01188    0.05645
 45 Au   -0.09680    0.03157    0.16237
 46 Au    0.00176   -0.01261    0.03863
 47 Pd    0.08071    0.03504   -0.17317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288741   -0.015124   10.073404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092978    2.195046   10.073761    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587113    4.026190   10.836205    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797131    1.837499   10.834784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276959    3.680743   11.561491    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466737    1.465356   11.566138    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970978    3.319147   12.424742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175329    1.105399   12.408041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671710    2.929296   13.267987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920485    0.743397   13.228693    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352318    2.590369   14.074204    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553398    0.370938   14.086114    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.108224    2.238489   14.890127    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.244170   -0.018723   14.885828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826503    1.854657   15.733015    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.540961    4.026706   15.738732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.457188    1.451465   16.568091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289854    3.654931   16.567018    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187645    1.103713   17.516908    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023898    3.302655   17.432887    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939398    0.751222   18.211353    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668441    2.943978   18.170045    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561338    0.367161   18.956771    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334354    2.579678   19.049433    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885065    4.389664   10.077250    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674920    6.583778   10.077845    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184730    8.429403   10.828762    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378828    6.224634   10.831088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872979    8.072569   11.567302    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067183    5.858278   11.565945    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538213    7.695217   12.422413    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770590    5.492215   12.441069    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283907    7.315031   13.222668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474044    5.133240   13.238600    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.997333    6.943447   14.064540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185199    4.779773   14.065943    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.641788    6.571927   14.901226    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.905065    4.398974   14.899643    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.366873    6.190556   15.727179    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.218343    8.439007   15.729738    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.134370    5.827882   16.566245    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913867    8.050333   16.577947    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785231    5.490060   17.417217    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.524273    7.672964   17.446730    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.433423    5.131927   18.201032    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259545    7.345228   18.309700    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.194926    4.759009   19.035107    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998851    6.975641   18.951300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:54:59  -146.288501  -1.73
iter:   2 02:56:22  -197.092828  -1.10  -1.78
iter:   3 02:57:47  -142.382310  -1.75  -1.40
iter:   4 02:59:10  -138.067576  -2.24  -2.05
iter:   5 03:00:34  -137.757853  -3.12  -2.47
iter:   6 03:01:53  -137.659727  -3.36  -2.60
iter:   7 03:03:06  -137.620438c -3.64  -2.61
iter:   8 03:04:25  -137.553671c -3.93  -2.72
iter:   9 03:05:42  -137.542389c -4.55  -2.91
iter:  10 03:06:56  -137.532961c -4.30  -3.03
iter:  11 03:08:12  -137.532974c -4.85  -3.23
iter:  12 03:09:28  -137.530843c -5.29  -3.29
iter:  13 03:10:45  -137.529922c -4.90  -3.37
iter:  14 03:12:02  -137.532131c -5.36  -3.48
iter:  15 03:13:19  -137.529731c -5.76  -3.57
iter:  16 03:14:35  -137.529461c -5.55  -3.62
iter:  17 03:15:51  -137.529489c -5.85  -3.90
iter:  18 03:17:08  -137.529345c -6.30  -4.03c
iter:  19 03:18:25  -137.529396c -6.41  -4.09c
iter:  20 03:19:42  -137.529252c -6.52  -4.20c
iter:  21 03:20:59  -137.529122c -6.83  -4.41c
iter:  22 03:22:17  -137.529292c -7.32  -4.44c
iter:  23 03:23:35  -137.529194c -7.38  -4.48c
iter:  24 03:24:55  -137.529274c -7.34  -4.58c
iter:  25 03:26:12  -137.529327c -7.60c -4.81c

Converged after 25 iterations.

Dipole moment: (-153.410907, 2.268349, -0.099075) |e|*Ang

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

Kinetic:       -233.920876
Potential:      +30.648046
External:        +0.000000
XC:             +70.498277
Entropy (-ST):   -2.602545
Local:           -3.453501
--------------------------
Free energy:   -138.830600
Extrapolated:  -137.529327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39688    1.49157
  0   358     -0.38591    1.44890
  0   359     -0.37366    1.39865
  0   360     -0.33174    1.20930

  1   357     -0.33287    1.21471
  1   358     -0.31441    1.12513
  1   359     -0.29874    1.04744
  1   360     -0.28759    0.99168


Fermi level: -0.28925

No gap

Forces in eV/Ang:
  0 Pd    0.04775   -0.04970    0.03220
  1 Pd    0.05913   -0.02811    0.01629
  2 Pd    0.02106   -0.05043   -0.04038
  3 Pd    0.02917   -0.00342   -0.07025
  4 Pd   -0.03495    0.00561   -0.13166
  5 Pd   -0.01932    0.03038   -0.09853
  6 Pd   -0.07789    0.02438    0.14878
  7 Pd   -0.05355    0.04097    0.14258
  8 Pd    0.00797    0.00036   -0.03465
  9 Pd   -0.06906   -0.01923    0.01167
 10 Au   -0.00501    0.01426   -0.07446
 11 Pd    0.05527   -0.00331   -0.06991
 12 Au    0.00349    0.01118    0.06969
 13 Au   -0.03281   -0.00122    0.07561
 14 Pd   -0.07311   -0.08136   -0.04006
 15 Pd    0.13122    0.03595   -0.03107
 16 Pd    0.14610   -0.00709   -0.03809
 17 Pd    0.02606   -0.05412    0.03776
 18 Au   -0.00732    0.02424    0.16045
 19 Pd   -0.01285   -0.02956    0.04338
 20 Pd    0.00194   -0.01945   -0.02394
 21 Pd    0.02413    0.01282    0.04863
 22 Pd   -0.01447    0.05582    0.00969
 23 Au   -0.13210    0.08023    0.05128
 24 Pd    0.06614   -0.01333   -0.00596
 25 Pd    0.02004   -0.06752    0.00586
 26 Pd    0.02507   -0.02051   -0.06408
 27 Pd    0.02226   -0.00898   -0.06722
 28 Pd   -0.04138    0.00237   -0.16294
 29 Pd   -0.02002    0.04894   -0.17799
 30 Pd   -0.04302    0.07941    0.18629
 31 Pd   -0.03452    0.01908    0.05664
 32 Pd   -0.00853    0.04088    0.01705
 33 Pd    0.01064    0.01862    0.04050
 34 Au   -0.11345    0.06282   -0.07841
 35 Pd   -0.02056   -0.01635   -0.05576
 36 Pd    0.11070    0.06401    0.01821
 37 Pd   -0.10096   -0.05361    0.00198
 38 Au    0.03203   -0.00541    0.05928
 39 Au    0.01910   -0.04337    0.05678
 40 Pd   -0.02858   -0.01529   -0.06574
 41 Pd   -0.02375   -0.03752   -0.20749
 42 Pd    0.01526   -0.01701    0.08259
 43 Pd    0.07715   -0.00481    0.06705
 44 Pd    0.04669   -0.00068    0.03042
 45 Au    0.00766   -0.04871    0.11499
 46 Au   -0.03934    0.01121   -0.01438
 47 Pd    0.00374    0.01457   -0.06384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296739   -0.026158   10.092470    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105658    2.190983   10.090900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590816    4.016969   10.834148    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803482    1.837959   10.827092    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270354    3.685111   11.525140    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459180    1.470480   11.535801    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959046    3.329504   12.438380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164886    1.114943   12.424535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668287    2.929335   13.260447    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916202    0.741346   13.220598    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.349735    2.594482   14.059098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550834    0.371357   14.071570    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.107639    2.238108   14.898822    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.243269   -0.017061   14.896956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.822470    1.847814   15.725519    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547832    4.029700   15.734527    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477801    1.448506   16.563628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296909    3.640444   16.576150    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191677    1.104102   17.562737    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032330    3.297643   17.452774    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947541    0.752617   18.211704    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667560    2.949759   18.173698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553100    0.375917   18.948627    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301879    2.596939   19.065591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897476    4.386046   10.093605    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679649    6.571441   10.095787    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192009    8.425429   10.819729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381342    6.220904   10.821994    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866718    8.074927   11.527921    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063115    5.864801   11.523594    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523808    7.706273   12.441418    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764801    5.494608   12.447363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284997    7.319099   13.218264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.471607    5.136052   13.233967    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.986323    6.948017   14.043525    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183921    4.782785   14.049028    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649970    6.574030   14.900083    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900857    4.394333   14.894888    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.373405    6.191994   15.738175    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217071    8.435040   15.738565    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.139375    5.820491   16.559417    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.919295    8.040142   16.550337    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791774    5.485842   17.439636    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.532047    7.666972   17.471462    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.429556    5.132505   18.208070    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.254223    7.342064   18.345694    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.191890    4.759418   19.037433    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.005566    6.980562   18.928514    ( 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 03:28:06  -139.796534  -2.00
iter:   2 03:29:24  -158.968484  -1.69  -2.07
iter:   3 03:30:28  -138.816364  -2.21  -1.65
iter:   4 03:31:27  -137.666878  -2.78  -2.30
iter:   5 03:32:26  -137.627708  -3.60  -2.80
iter:   6 03:33:25  -137.606992c -3.88  -2.90
iter:   7 03:34:24  -137.614254c -4.53  -3.08
iter:   8 03:35:23  -137.600796c -4.64  -3.02
iter:   9 03:36:30  -137.599702c -4.72  -3.22
iter:  10 03:37:52  -137.597992c -5.07  -3.32
iter:  11 03:39:15  -137.596499c -5.24  -3.42
iter:  12 03:40:37  -137.596147c -5.21  -3.53
iter:  13 03:41:59  -137.597073c -5.66  -3.66
iter:  14 03:43:21  -137.595984c -5.99  -3.87
iter:  15 03:44:44  -137.596090c -5.84  -3.66
iter:  16 03:46:05  -137.595998c -6.17  -4.11c
iter:  17 03:47:27  -137.596133c -6.70  -4.16c
iter:  18 03:48:50  -137.596161c -6.88  -4.21c
iter:  19 03:50:13  -137.596106c -6.60  -4.27c
iter:  20 03:51:37  -137.596097c -7.13  -4.43c
iter:  21 03:53:00  -137.596095c -7.24  -4.51c
iter:  22 03:54:22  -137.596186c -7.52c -4.74c

Converged after 22 iterations.

Dipole moment: (-153.474677, 2.733635, -0.097077) |e|*Ang

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

Kinetic:       -237.721166
Potential:      +33.743180
External:        +0.000000
XC:             +71.132315
Entropy (-ST):   -2.588846
Local:           -3.456092
--------------------------
Free energy:   -138.890610
Extrapolated:  -137.596186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40516    1.48505
  0   358     -0.39204    1.43334
  0   359     -0.38409    1.40047
  0   360     -0.34040    1.20294

  1   357     -0.34223    1.21166
  1   358     -0.32387    1.12249
  1   359     -0.30758    1.04165
  1   360     -0.29702    0.98887


Fermi level: -0.29924

No gap

Forces in eV/Ang:
  0 Pd    0.04238   -0.03426    0.01664
  1 Pd    0.04517   -0.03843   -0.00826
  2 Pd    0.00573    0.00402   -0.04736
  3 Pd   -0.02758   -0.00164   -0.04759
  4 Pd   -0.00021   -0.01474   -0.03196
  5 Pd    0.03157   -0.01234   -0.01808
  6 Pd   -0.04108   -0.02309    0.07223
  7 Pd   -0.01357    0.00144    0.06509
  8 Pd    0.00177    0.00055   -0.00598
  9 Pd   -0.07768    0.01558    0.01116
 10 Au    0.00326    0.01819   -0.04320
 11 Pd    0.05340    0.02413   -0.06051
 12 Au   -0.02584   -0.00675    0.10589
 13 Au    0.00613    0.00101    0.10253
 14 Pd    0.01820   -0.03865    0.00314
 15 Pd    0.08590   -0.00586   -0.00741
 16 Pd    0.02078    0.00316   -0.00883
 17 Pd    0.00775    0.01157   -0.00137
 18 Au   -0.02893    0.02839    0.10178
 19 Pd   -0.05529   -0.00063   -0.01977
 20 Pd   -0.03263   -0.05035   -0.04499
 21 Pd    0.01863   -0.02892   -0.02192
 22 Pd    0.02083    0.01689   -0.03149
 23 Au   -0.02055    0.02447    0.02406
 24 Pd    0.04286   -0.03176   -0.06481
 25 Pd    0.04637   -0.04143   -0.03805
 26 Pd   -0.03711    0.02453   -0.04238
 27 Pd   -0.01554    0.02351   -0.01826
 28 Pd   -0.00952   -0.00841   -0.05609
 29 Pd   -0.00658    0.01565   -0.06568
 30 Pd    0.01861    0.03621    0.08599
 31 Pd   -0.01502    0.02188    0.06439
 32 Pd   -0.07060    0.03298    0.01015
 33 Pd    0.03386    0.04489    0.04286
 34 Au   -0.03958    0.02448   -0.05838
 35 Pd   -0.07165   -0.02220   -0.01044
 36 Pd    0.03074    0.01918    0.05557
 37 Pd   -0.04785    0.01425    0.07522
 38 Au    0.04622   -0.04001    0.02765
 39 Au   -0.00903   -0.03866    0.06478
 40 Pd   -0.04374   -0.02630   -0.06499
 41 Pd    0.02126    0.01991   -0.11222
 42 Pd   -0.00764   -0.00242   -0.03923
 43 Pd    0.01725    0.03586    0.00568
 44 Pd    0.08237    0.01027    0.01563
 45 Au    0.04565   -0.02223    0.03642
 46 Au   -0.02500    0.00419   -0.03143
 47 Pd   -0.02229    0.01175   -0.01823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305840   -0.036168   10.106148    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117885    2.184132   10.100480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593163    4.013828   10.827959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802360    1.838198   10.818495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267586    3.685652   11.502451    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459587    1.470647   11.517531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948976    3.332154   12.450327    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158382    1.119750   12.438462    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665717    2.929470   13.256196    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905579    0.743097   13.216124    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.349188    2.598876   14.046417    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553646    0.375357   14.056225    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.102457    2.235201   14.917036    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.246479   -0.015119   14.916282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826210    1.841799   15.722860    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557947    4.028844   15.732176    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487761    1.447430   16.561127    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301635    3.634622   16.580314    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190903    1.106835   17.599774    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030641    3.295513   17.461318    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.948079    0.747251   18.206627    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668438    2.948926   18.170566    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551233    0.381479   18.938154    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.283334    2.608350   19.077575    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908743    4.379608   10.095706    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688633    6.560501   10.102248    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190453    8.427268   10.810552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379622    6.222134   10.816472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863169    8.075153   11.501305    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060500    5.869010   11.494285    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518683    7.714895   12.457110    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760348    5.498502   12.458287    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276006    7.324661   13.216312    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474186    5.143524   13.234699    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979048    6.951347   14.024443    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173650    4.782661   14.038640    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653933    6.574669   14.906429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896654    4.396378   14.902411    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383507    6.188460   15.747043    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.212589    8.428956   15.751290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.137580    5.812610   16.548730    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.927383    8.037838   16.525742    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794413    5.483463   17.444991    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.536311    7.668327   17.485648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.436556    5.134476   18.213682    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256675    7.339267   18.369059    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188150    4.759695   19.035156    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.006782    6.984885   18.913579    ( 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 03:56:23  -138.005535  -2.32
iter:   2 03:57:46  -138.354395  -2.71  -2.46
iter:   3 03:59:09  -138.429371  -3.01  -2.37
iter:   4 04:00:31  -137.659128  -3.53  -2.28
iter:   5 04:01:45  -137.635335  -4.29  -2.95
iter:   6 04:03:05  -137.629290c -4.55  -3.15
iter:   7 04:04:24  -137.627169c -4.69  -3.28
iter:   8 04:05:42  -137.625773c -5.05  -3.41
iter:   9 04:07:02  -137.626114c -5.14  -3.52
iter:  10 04:08:21  -137.625468c -5.44  -3.72
iter:  11 04:09:40  -137.625355c -5.71  -3.52
iter:  12 04:11:01  -137.625104c -6.03  -3.90
iter:  13 04:12:19  -137.625035c -6.01  -3.99
iter:  14 04:13:38  -137.625093c -6.33  -4.16c
iter:  15 04:14:58  -137.625022c -6.56  -4.24c
iter:  16 04:16:17  -137.624977c -6.90  -4.30c
iter:  17 04:17:37  -137.624855c -6.98  -4.35c
iter:  18 04:18:58  -137.625174c -7.23  -4.38c
iter:  19 04:20:16  -137.624913c -7.15  -4.34c
iter:  20 04:21:35  -137.624959c -7.45c -4.58c

Converged after 20 iterations.

Dipole moment: (-153.446548, 3.198286, -0.095163) |e|*Ang

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

Kinetic:       -239.931762
Potential:      +35.544731
External:        +0.000000
XC:             +71.503950
Entropy (-ST):   -2.581000
Local:           -3.451378
--------------------------
Free energy:   -138.915459
Extrapolated:  -137.624959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41243    1.48205
  0   358     -0.39886    1.42827
  0   359     -0.39108    1.39598
  0   360     -0.34815    1.20145

  1   357     -0.34982    1.20946
  1   358     -0.33220    1.12386
  1   359     -0.31546    1.04075
  1   360     -0.30510    0.98899


Fermi level: -0.30730

No gap

Forces in eV/Ang:
  0 Pd    0.01257   -0.00373   -0.00768
  1 Pd    0.00376   -0.01772   -0.01733
  2 Pd   -0.00307    0.01598   -0.00098
  3 Pd   -0.00639   -0.00580    0.00183
  4 Pd    0.01980   -0.01328    0.01709
  5 Pd    0.02330   -0.01728    0.01489
  6 Pd   -0.00053   -0.00631    0.02605
  7 Pd    0.00724   -0.00658    0.01900
  8 Pd   -0.01276    0.02232   -0.00115
  9 Pd   -0.03697    0.01442    0.03483
 10 Au   -0.00566   -0.00255   -0.00208
 11 Pd    0.01981    0.01817   -0.03365
 12 Au    0.01295    0.00269    0.06714
 13 Au   -0.00622   -0.00892    0.07174
 14 Pd    0.00704   -0.00688   -0.00931
 15 Pd    0.03174   -0.01238   -0.00114
 16 Pd   -0.01502    0.02903   -0.00464
 17 Pd   -0.03051    0.00764   -0.00561
 18 Au   -0.04211    0.01807    0.06949
 19 Pd   -0.02498    0.00067   -0.02410
 20 Pd   -0.01944   -0.02540   -0.03045
 21 Pd   -0.01314   -0.01723   -0.04241
 22 Pd    0.01464   -0.01480   -0.02618
 23 Au    0.03831   -0.01273    0.01415
 24 Pd    0.01280   -0.01871   -0.02896
 25 Pd    0.02740   -0.00961   -0.02093
 26 Pd   -0.02926    0.01279    0.00219
 27 Pd   -0.00644    0.00370    0.01607
 28 Pd    0.01245   -0.00793    0.01162
 29 Pd    0.00305   -0.01659    0.01774
 30 Pd    0.01727   -0.00589    0.01281
 31 Pd    0.01481   -0.01400    0.00030
 32 Pd   -0.03366    0.02181    0.01505
 33 Pd   -0.00867    0.02122    0.01165
 34 Au   -0.03776    0.02753   -0.01107
 35 Pd   -0.01540   -0.00874   -0.00526
 36 Pd    0.01631    0.00148    0.03884
 37 Pd   -0.01272   -0.00683    0.04911
 38 Au   -0.00813   -0.01761    0.01195
 39 Au    0.02551   -0.02244    0.01301
 40 Pd   -0.00543    0.01543   -0.02948
 41 Pd   -0.00838    0.01732   -0.02314
 42 Pd   -0.00156    0.00693   -0.06162
 43 Pd    0.00560    0.01584   -0.01516
 44 Pd    0.02655    0.02146   -0.00420
 45 Au    0.02137    0.01339   -0.00303
 46 Au    0.00951   -0.00375   -0.01155
 47 Pd   -0.00482   -0.00310   -0.01689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308986   -0.038643   10.108061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120738    2.180876   10.100576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593375    4.014822   10.826973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801873    1.837528   10.817138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269261    3.684344   11.499402    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462034    1.468859   11.515141    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946946    3.332558   12.455664    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157656    1.120328   12.444100    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.663493    2.932312   13.255025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899446    0.744891   13.219379    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.348721    2.599056   14.043692    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.555906    0.378188   14.048978    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.102542    2.234065   14.928674    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247296   -0.015286   14.929029    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.827431    1.839880   15.720841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563226    4.027172   15.731480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488784    1.450834   16.559840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299004    3.633529   16.580789    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186135    1.109031   17.615239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027822    3.294883   17.460756    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946092    0.743520   18.202229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666849    2.947132   18.165159    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552269    0.380880   18.933186    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.283527    2.609485   19.081973    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912498    4.376200   10.093505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693519    6.557186   10.101687    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187236    8.428775   10.808971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378724    6.222407   10.817106    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863865    8.074311   11.496942    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060381    5.867871   11.490113    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519055    7.715821   12.461609    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761179    5.497455   12.460255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270850    7.328407   13.218080    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473134    5.147263   13.235656    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972940    6.955334   14.019045    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170329    4.781973   14.035407    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656532    6.574739   14.911958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894759    4.395894   14.909092    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384739    6.186923   15.750719    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.213806    8.425178   15.755258    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.136715    5.813255   16.543349    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.927808    8.038887   16.517978    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795040    5.483737   17.439424    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.538414    7.670061   17.487068    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.440518    5.137480   18.214410    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259130    7.340494   18.373357    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188633    4.759247   19.033562    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.006841    6.985364   18.908114    ( 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 04:23:29  -137.692995  -3.18
iter:   2 04:24:42  -138.826966  -3.22  -2.82
iter:   3 04:26:02  -137.638301  -3.56  -2.23
iter:   4 04:27:21  -137.634817  -4.44  -3.32
iter:   5 04:28:39  -137.632926c -5.16  -3.44
iter:   6 04:29:56  -137.632161c -5.31  -3.56
iter:   7 04:31:13  -137.631746c -5.48  -3.69
iter:   8 04:32:30  -137.631820c -5.83  -3.82
iter:   9 04:33:48  -137.631361c -6.07  -3.96
iter:  10 04:35:06  -137.632100c -6.14  -3.76
iter:  11 04:36:24  -137.631786c -6.47  -4.05c
iter:  12 04:37:42  -137.631733c -6.70  -4.24c
iter:  13 04:39:01  -137.631645c -6.83  -4.35c
iter:  14 04:40:19  -137.631583c -7.03  -4.52c
iter:  15 04:41:36  -137.631668c -7.41c -4.60c

Converged after 15 iterations.

Dipole moment: (-153.059790, 3.379728, -0.091304) |e|*Ang

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

Kinetic:       -240.143018
Potential:      +35.711706
External:        +0.000000
XC:             +71.528016
Entropy (-ST):   -2.580046
Local:           -3.438349
--------------------------
Free energy:   -138.921691
Extrapolated:  -137.631668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41389    1.48224
  0   358     -0.40036    1.42865
  0   359     -0.39213    1.39450
  0   360     -0.34910    1.19925

  1   357     -0.35148    1.21064
  1   358     -0.33428    1.12716
  1   359     -0.31695    1.04119
  1   360     -0.30647    0.98880


Fermi level: -0.30871

No gap

Forces in eV/Ang:
  0 Pd   -0.00095    0.00608   -0.01113
  1 Pd   -0.00765   -0.00408   -0.00738
  2 Pd    0.01145   -0.00569    0.00234
  3 Pd    0.00568   -0.01296    0.01593
  4 Pd    0.00832   -0.00806    0.00943
  5 Pd    0.00911   -0.00294    0.00118
  6 Pd    0.00404   -0.00896   -0.00207
  7 Pd    0.00401   -0.00370    0.00680
  8 Pd   -0.00288    0.00775   -0.00309
  9 Pd   -0.00613    0.01932    0.00181
 10 Au    0.00276   -0.00385   -0.00058
 11 Pd    0.00612    0.00404   -0.01129
 12 Au   -0.00620    0.00094    0.02357
 13 Au   -0.00767    0.00222    0.02264
 14 Pd    0.01164    0.00167   -0.01179
 15 Pd   -0.00049   -0.00277   -0.00577
 16 Pd   -0.02424    0.01295    0.00463
 17 Pd   -0.01921    0.01387    0.00066
 18 Au   -0.01692    0.00215    0.04165
 19 Pd   -0.00816    0.00274   -0.00725
 20 Pd   -0.00108   -0.00082   -0.01335
 21 Pd    0.00692   -0.00614   -0.02712
 22 Pd    0.00406   -0.00836   -0.02489
 23 Au    0.00250   -0.00227    0.00835
 24 Pd   -0.00270   -0.01009   -0.00947
 25 Pd    0.00957    0.00510   -0.01365
 26 Pd    0.00188   -0.00611    0.01615
 27 Pd    0.01198   -0.00712    0.01280
 28 Pd    0.00471   -0.00613    0.00766
 29 Pd    0.00249   -0.00920    0.01253
 30 Pd    0.01177   -0.00326   -0.00054
 31 Pd   -0.00381    0.00251   -0.00191
 32 Pd   -0.02371    0.00322    0.00538
 33 Pd   -0.00039   -0.00112    0.00548
 34 Au    0.01771   -0.00639   -0.01220
 35 Pd   -0.00778   -0.00534    0.00396
 36 Pd   -0.01418    0.00095   -0.00408
 37 Pd    0.00446    0.01002    0.00237
 38 Au   -0.00590   -0.00986   -0.00315
 39 Au   -0.00385    0.00031    0.00691
 40 Pd   -0.00477   -0.00020   -0.00180
 41 Pd    0.01303    0.01679    0.00049
 42 Pd    0.00645    0.00433   -0.03769
 43 Pd   -0.00702    0.00586   -0.00391
 44 Pd   -0.00194   -0.00145   -0.00236
 45 Au    0.00554    0.00905   -0.00880
 46 Au    0.01346    0.00470   -0.01909
 47 Pd    0.00880   -0.00612   -0.01562

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.220    33.219   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.787   146.787   1.3% ||
Hamiltonian:                                20.491     0.142   0.0% |
 Atomic:                                     2.516     1.155   0.0% |
  XC Correction:                             1.362     1.362   0.0% |
 Calculate atomic Hamiltonians:             12.554    12.554   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 5.175     5.175   0.0% |
LCAO initialization:                       131.574     0.403   0.0% |
 LCAO eigensolver:                           7.009     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.508     0.508   0.0% |
  Potential matrix:                          6.315     6.315   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             122.603   122.603   1.1% |
 Set positions (LCAO WFS):                   1.560     0.329   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.880     0.880   0.0% |
  ST tci:                                    0.282     0.282   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                1.087     1.087   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               11131.831   364.937   3.2% ||
 Davidson:                                9384.071  1758.205  15.3% |-----|
  Apply H:                                 947.347   928.762   8.1% |--|
   HMM T:                                   18.585    18.585   0.2% |
  Subspace diag:                          1571.744     0.048   0.0% |
   calc_h_matrix:                         1175.854   254.061   2.2% ||
    Apply H:                               921.792   902.477   7.8% |--|
     HMM T:                                 19.316    19.316   0.2% |
   diagonalize:                             31.807    31.807   0.3% |
   rotate_psi:                             364.036   364.036   3.2% ||
  calc. matrices:                         3385.351  1530.889  13.3% |----|
   Apply H:                               1854.462  1816.721  15.8% |-----|
    HMM T:                                  37.741    37.741   0.3% |
  diagonalize:                            1001.445  1001.445   8.7% |--|
  rotate_psi:                              719.978   719.978   6.3% |--|
 Density:                                  876.950     0.010   0.0% |
  Atomic density matrices:                   2.360     2.360   0.0% |
  Mix:                                     357.453   357.453   3.1% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          516.996   516.987   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              473.280     2.808   0.0% |
  Atomic:                                   70.222    39.986   0.3% |
   XC Correction:                           30.236    30.236   0.3% |
  Calculate atomic Hamiltonians:           283.882   283.882   2.5% ||
  Communicate:                               1.429     1.429   0.0% |
  Poisson:                                   1.334     1.334   0.0% |
  XC 3D grid:                              113.604   113.604   1.0% |
 Orthonormalize:                            32.593     0.004   0.0% |
  calc_s_matrix:                             5.666     5.666   0.0% |
  inverse-cholesky:                          0.459     0.459   0.0% |
  projections:                              18.105    18.105   0.2% |
  rotate_psi_s:                              8.360     8.360   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.915    48.915   0.4% |
-------------------------------------------------------------------
Total:                                             11513.964 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 04:42:00 2023
