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

User:   lacmarco@node028.cluster
Date:   Wed Mar 22 17:25:30 2023
Arch:   x86_64
Pid:    51432
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: -10243855.690308

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: 223.92 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 17:28:49  -175.670702
iter:   2 17:29:38  -166.816379  -1.24  -1.20
iter:   3 17:30:35  -170.233708  -1.53  -1.26
iter:   4 17:31:34  -158.238263  -1.46  -1.24
iter:   5 17:32:42  -147.154630  -0.75  -1.31
iter:   6 17:33:49  -142.967216  -1.41  -1.60
iter:   7 17:34:55  -138.691765  -2.00  -1.76
iter:   8 17:36:03  -136.220182  -1.85  -1.84
iter:   9 17:37:12  -136.193006  -2.41  -1.98
iter:  10 17:38:15  -135.395184  -2.50  -2.04
iter:  11 17:39:20  -135.404881  -3.25  -2.17
iter:  12 17:40:25  -135.115592c -2.83  -2.18
iter:  13 17:41:30  -134.985149  -3.35  -2.26
iter:  14 17:42:31  -134.872202c -2.89  -2.38
iter:  15 17:43:35  -134.859188c -3.64  -2.49
iter:  16 17:44:41  -134.829006c -3.63  -2.62
iter:  17 17:45:46  -134.806215c -3.89  -2.73
iter:  18 17:46:52  -134.817441c -4.17  -2.98
iter:  19 17:47:57  -134.801750c -4.67  -3.01
iter:  20 17:49:53  -134.800807c -4.86  -3.22
iter:  21 17:51:14  -134.800104c -5.17  -3.35
iter:  22 17:52:24  -134.799799c -5.19  -3.45
iter:  23 17:53:32  -134.800385c -5.66  -3.54
iter:  24 17:54:43  -134.799743c -6.07  -3.63
iter:  25 17:55:59  -134.800610c -5.43  -3.69
iter:  26 17:57:06  -134.799798c -6.29  -3.76
iter:  27 17:58:21  -134.799757c -6.10  -3.89
iter:  28 17:59:31  -134.799557c -6.42  -3.94
iter:  29 18:00:34  -134.799445c -6.58  -4.05c
iter:  30 18:01:46  -134.799752c -6.60  -4.14c
iter:  31 18:02:50  -134.799531c -7.11  -4.24c
iter:  32 18:04:06  -134.799851c -7.01  -4.29c
iter:  33 18:05:23  -134.799774c -7.33  -4.32c
iter:  34 18:06:42  -134.799713c -7.10  -4.50c
iter:  35 18:07:48  -134.799646c -7.46c -4.65c

Converged after 35 iterations.

Dipole moment: (-157.903824, -0.808993, -0.076403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.488097
Potential:      +33.358763
External:        +0.000000
XC:             +69.953541
Entropy (-ST):   -2.556737
Local:           -3.345485
--------------------------
Free energy:   -136.078015
Extrapolated:  -134.799646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48091    1.50174
  0   350     -0.46336    1.43324
  0   351     -0.44097    1.33808
  0   352     -0.41986    1.24150

  1   349     -0.40952    1.19225
  1   350     -0.39694    1.13104
  1   351     -0.37473    1.02076
  1   352     -0.35101    0.90246


Fermi level: -0.37058

No gap

Forces in eV/Ang:
  0 Pd    0.02551    0.04941    0.44978
  1 Pd   -0.05579   -0.04888    0.45637
  2 Pd   -0.05623    0.01219    0.10383
  3 Au    0.09610   -0.07707   -0.37276
  4 Pd    0.01963   -0.12301   -0.18449
  5 Pd    0.10776   -0.00828   -0.19842
  6 Pd   -0.17264    0.14051    0.03441
  7 Pd   -0.08822    0.07031   -0.00855
  8 Pd    0.12674    0.04598    0.21825
  9 Pd   -0.02497   -0.13995    0.21894
 10 Pd   -0.06969   -0.10236   -0.20762
 11 Pd    0.00585   -0.00342    0.11867
 12 Pd    0.16169   -0.01541   -0.36820
 13 Pd   -0.13276    0.04898   -0.34482
 14 Pd   -0.01242    0.01033   -0.12488
 15 Pd   -0.21383   -0.12240   -0.17854
 16 Pd   -0.16150   -0.12423   -0.30225
 17 Au    0.11822    0.06143    0.28006
 18 Au    0.29903   -0.24135    0.56953
 19 Pd    0.30040   -0.24769    0.08062
 20 Pd   -0.08872    0.15250   -0.10999
 21 Pd   -0.16496    0.06046   -0.10931
 22 Au   -0.03851    0.03216    0.15668
 23 Au   -0.24133    0.04146    0.13417
 24 Pd    0.03887    0.06148    0.45697
 25 Pd   -0.04579   -0.03823    0.44867
 26 Pd   -0.02082    0.05289    0.10233
 27 Au    0.08028   -0.06551   -0.35617
 28 Pd    0.03010   -0.10588   -0.20095
 29 Pd    0.12091    0.00359   -0.18565
 30 Pd   -0.19901    0.15849    0.00263
 31 Pd   -0.08842    0.06823   -0.01269
 32 Pd    0.15460    0.11655    0.02522
 33 Pd   -0.08568   -0.18074    0.02261
 34 Pd    0.08832    0.08622   -0.20428
 35 Pd    0.11415   -0.09058   -0.30445
 36 Pd   -0.07772    0.11759   -0.34457
 37 Pd    0.04916   -0.15287   -0.36870
 38 Au   -0.23988    0.19737   -0.05906
 39 Pd    0.07962    0.23575   -0.17791
 40 Au   -0.03243   -0.12779    0.28074
 41 Pd    0.09650    0.18402   -0.30188
 42 Au    0.29908   -0.23874    0.57061
 43 Pd    0.11758   -0.09801    0.18383
 44 Pd   -0.05610    0.06223   -0.00827
 45 Pd   -0.06727    0.04783   -0.01057
 46 Au   -0.08565    0.22761    0.13573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283436    0.004941   10.044978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070493    2.193757   10.045637    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582483    4.032069   10.829770    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802530    1.824497   10.782111    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282849    3.652108   11.620324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496476    1.464935   11.618932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956401    3.312018   12.461600    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169657    1.106353   12.457305    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703188    2.936125   13.299371    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892830    0.718887   13.299440    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376324    2.554850   14.076171    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588692    0.366099   14.108800    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092241    2.197104   14.879499    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267610    0.004898   14.881838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791679    1.833237   15.723218    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566724    4.018609   15.717852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469549    1.453340   16.524868    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292707    3.670551   16.583099    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208382    1.075187   17.431432    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003705    3.273199   17.382542    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886456    0.748132   18.182867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674017    2.937572   18.182935    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584256    0.369657   19.028921    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359160    2.569232   19.026669    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875145    4.403438   10.045697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661866    6.592112   10.044867    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176397    8.433428   10.829620    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.391321    6.222944   10.783770    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874269    8.051111   11.618679    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088163    5.863412   11.620208    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544136    7.711106   12.458423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760009    5.503435   12.456890    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296346    7.340471   13.280068    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477132    5.112097   13.279808    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982498    6.970998   14.076505    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189894    4.754673   14.066488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658672    6.607694   14.881862    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876174    4.382003   14.879449    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.359305    6.249231   15.729801    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186441    8.451714   15.717915    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.072829    5.850275   16.583167    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880908    8.080101   16.524905    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.798759    5.472738   17.431541    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575795    7.685457   17.392862    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480089    5.136395   18.193040    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274159    7.333600   18.192809    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.965101    6.985137   19.026826    ( 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 18:09:54  -146.576945  -1.48
iter:   2 18:11:11  -187.272252  -1.06  -1.71
iter:   3 18:12:17  -140.183807  -1.78  -1.41
iter:   4 18:13:26  -135.517201  -2.22  -1.99
iter:   5 18:14:42  -135.206902  -2.81  -2.40
iter:   6 18:15:53  -135.146921  -3.50  -2.56
iter:   7 18:17:00  -135.108987c -3.46  -2.68
iter:   8 18:18:08  -135.095957c -3.75  -2.86
iter:   9 18:19:11  -135.098876c -4.38  -2.98
iter:  10 18:20:09  -135.100291c -4.54  -3.01
iter:  11 18:21:49  -135.086834c -4.79  -2.97
iter:  12 18:23:01  -135.084458c -4.43  -3.17
iter:  13 18:24:12  -135.084889c -5.16  -3.36
iter:  14 18:25:24  -135.084324c -5.34  -3.42
iter:  15 18:26:41  -135.083996c -5.30  -3.55
iter:  16 18:28:05  -135.085460c -5.31  -3.72
iter:  17 18:29:28  -135.083531c -6.03  -3.68
iter:  18 18:30:49  -135.083950c -6.18  -3.79
iter:  19 18:32:13  -135.083778c -6.20  -3.92
iter:  20 18:33:33  -135.083650c -6.47  -4.02c
iter:  21 18:34:34  -135.083633c -6.53  -4.11c
iter:  22 18:35:47  -135.083611c -6.93  -4.18c
iter:  23 18:37:29  -135.083252c -6.62  -4.25c
iter:  24 18:38:46  -135.083701c -7.03  -4.14c
iter:  25 18:39:55  -135.083549c -7.12  -4.31c
iter:  26 18:41:01  -135.083521c -7.19  -4.53c
iter:  27 18:42:24  -135.083561c -7.60c -4.68c

Converged after 27 iterations.

Dipole moment: (-156.451609, -1.431346, -0.073844) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.552999
Potential:      +37.566526
External:        +0.000000
XC:             +70.526538
Entropy (-ST):   -2.546424
Local:           -3.350414
--------------------------
Free energy:   -136.356773
Extrapolated:  -135.083561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48197    1.48774
  0   350     -0.46134    1.40527
  0   351     -0.44337    1.32758
  0   352     -0.42624    1.24909

  1   349     -0.41286    1.18535
  1   350     -0.39907    1.11804
  1   351     -0.37725    1.00950
  1   352     -0.35417    0.89450


Fermi level: -0.37535

No gap

Forces in eV/Ang:
  0 Pd    0.02044    0.00518    0.25854
  1 Pd   -0.00545   -0.02383    0.26307
  2 Pd   -0.00574   -0.03153    0.08928
  3 Au    0.07991   -0.06621   -0.07125
  4 Pd   -0.07028    0.02106   -0.16163
  5 Pd   -0.07919    0.03721   -0.13919
  6 Pd    0.05812   -0.04898   -0.04847
  7 Pd   -0.00501    0.01331    0.05856
  8 Pd   -0.02699   -0.11040   -0.11804
  9 Pd    0.09915    0.04356   -0.11709
 10 Pd    0.04370    0.02962   -0.01824
 11 Pd   -0.05751    0.04572   -0.13404
 12 Pd   -0.09299    0.01166    0.00486
 13 Pd    0.01162    0.11032   -0.02135
 14 Pd   -0.01529    0.01288   -0.06829
 15 Pd   -0.00022    0.01798   -0.02169
 16 Pd    0.13528   -0.01007   -0.00782
 17 Au    0.06684   -0.12711    0.03507
 18 Au   -0.08992    0.03832    0.17824
 19 Pd    0.11530   -0.09333   -0.07814
 20 Pd    0.10879    0.00486   -0.03478
 21 Pd    0.01756   -0.10191   -0.03484
 22 Au   -0.04304    0.03681    0.00772
 23 Au   -0.22226   -0.01795   -0.01964
 24 Pd    0.02245    0.00739    0.26220
 25 Pd   -0.00290   -0.02330    0.25687
 26 Pd    0.02989    0.01204    0.08920
 27 Au    0.07879   -0.06451   -0.09513
 28 Pd   -0.05305    0.06874   -0.14043
 29 Pd   -0.03708    0.06373   -0.16219
 30 Pd   -0.00041   -0.00286    0.00173
 31 Pd   -0.01608   -0.00002    0.05667
 32 Pd   -0.00665   -0.06071   -0.07237
 33 Pd    0.05627    0.01564   -0.07231
 34 Pd   -0.01872   -0.04872   -0.01885
 35 Pd   -0.05951    0.04950    0.00029
 36 Pd   -0.10573   -0.03485   -0.02300
 37 Pd   -0.02842    0.08923    0.00580
 38 Au   -0.00216    0.00229   -0.10420
 39 Pd   -0.01592   -0.00256   -0.02206
 40 Au    0.14103   -0.03947    0.03704
 41 Pd    0.04088   -0.12796   -0.00859
 42 Au   -0.05409    0.07891    0.17979
 43 Pd   -0.04335    0.03650    0.08290
 44 Pd    0.05031   -0.01025   -0.00833
 45 Pd    0.02458   -0.04223   -0.00987
 46 Au   -0.02417    0.22163   -0.01860

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286535    0.006804   10.087361    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068437    2.189664   10.088731    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580382    4.028581   10.843113    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814554    1.814599   10.764189    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274887    3.651555   11.596252    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489654    1.469203   11.597211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959061    3.309651   12.456633    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166841    1.109718   12.464135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703121    2.923999   13.290648    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904130    0.720616   13.290848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379833    2.555845   14.068768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581921    0.371512   14.095653    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085111    2.198121   14.870847    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265677    0.019397   14.870619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789528    1.835045   15.711870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561333    4.017702   15.710764    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481771    1.449012   16.516344    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.303714    3.656801   16.594343    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.205068    1.073742   17.467161    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025111    3.255759   17.375165    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897317    0.752542   18.175923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671991    2.926830   18.176003    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578113    0.374892   19.033779    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.326370    2.568113   19.027673    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878821    4.405870   10.088702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660369    6.588351   10.087021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179469    8.436204   10.842917    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.402813    6.213540   10.763392    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868642    8.056723   11.596745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086736    5.871169   11.596041    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539095    7.714738   12.458696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755857    5.505144   12.463389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299424    7.336092   13.271995    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481751    5.109444   13.271677    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982461    6.967300   14.069112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185598    4.758356   14.058885    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644004    6.606452   14.870451    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873989    4.388901   14.870897    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.353028    6.254458   15.715785    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186524    8.457321   15.710797    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088980    5.842322   16.594666    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888246    8.069325   16.516298    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.799755    5.476241   17.467483    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573531    7.687388   17.407446    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484734    5.136723   18.191830    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275428    7.329719   18.191356    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.960044    7.017508   19.027994    ( 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 18:44:06  -140.679410  -1.90
iter:   2 18:45:12  -167.041019  -1.32  -1.87
iter:   3 18:46:28  -138.143027  -1.99  -1.54
iter:   4 18:47:40  -135.481989  -2.53  -2.11
iter:   5 18:48:48  -135.238713  -3.12  -2.55
iter:   6 18:49:55  -135.206601c -3.74  -2.79
iter:   7 18:51:05  -135.203897c -4.17  -2.95
iter:   8 18:52:12  -135.187210c -4.20  -2.98
iter:   9 18:53:20  -135.187986c -4.74  -3.18
iter:  10 18:54:26  -135.186024c -5.14  -3.23
iter:  11 18:55:32  -135.184013c -4.99  -3.34
iter:  12 18:56:33  -135.183875c -5.29  -3.57
iter:  13 18:57:39  -135.185134c -5.75  -3.60
iter:  14 18:58:46  -135.183689c -5.65  -3.70
iter:  15 18:59:53  -135.183349c -5.64  -3.55
iter:  16 19:00:59  -135.183071c -6.09  -3.91
iter:  17 19:02:05  -135.183282c -6.31  -3.99
iter:  18 19:03:11  -135.183436c -6.42  -4.17c
iter:  19 19:04:15  -135.183372c -6.76  -4.26c
iter:  20 19:05:19  -135.183508c -7.05  -4.35c
iter:  21 19:06:25  -135.183226c -6.86  -4.38c
iter:  22 19:07:31  -135.183316c -7.37  -4.44c
iter:  23 19:08:28  -135.183309c -7.48c -4.71c

Converged after 23 iterations.

Dipole moment: (-158.609300, -2.313468, -0.072402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.545735
Potential:      +36.627372
External:        +0.000000
XC:             +70.326083
Entropy (-ST):   -2.532000
Local:           -3.325028
--------------------------
Free energy:   -136.449309
Extrapolated:  -135.183309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48582    1.48239
  0   350     -0.46575    1.40179
  0   351     -0.44609    1.31623
  0   352     -0.43225    1.25269

  1   349     -0.41884    1.18890
  1   350     -0.40139    1.10362
  1   351     -0.38070    1.00051
  1   352     -0.35843    0.88959


Fermi level: -0.38060

No gap

Forces in eV/Ang:
  0 Pd    0.02569   -0.02848    0.09341
  1 Pd    0.02857   -0.02019    0.07494
  2 Pd    0.01106   -0.01350    0.02062
  3 Au    0.02365   -0.02107   -0.07662
  4 Pd   -0.03798    0.03258   -0.06321
  5 Pd   -0.03443    0.02319   -0.05969
  6 Pd    0.02661   -0.02279    0.08077
  7 Pd   -0.00217    0.00880    0.12455
  8 Pd   -0.02924   -0.02252   -0.08236
  9 Pd    0.01512    0.03137   -0.08250
 10 Pd   -0.00589    0.07315   -0.02505
 11 Pd   -0.01139    0.00861   -0.09112
 12 Pd   -0.03849    0.01424    0.06188
 13 Pd    0.01476   -0.00084    0.07108
 14 Pd    0.03450   -0.02758   -0.06554
 15 Pd    0.02397    0.04720    0.02147
 16 Pd    0.05285   -0.01445   -0.00420
 17 Au    0.04221    0.00534   -0.02735
 18 Au   -0.03727    0.01406    0.07150
 19 Pd    0.02254   -0.01756   -0.09321
 20 Pd    0.02981   -0.01837   -0.05523
 21 Pd    0.02472   -0.02235   -0.05431
 22 Au   -0.00477    0.00622   -0.00728
 23 Au   -0.12414    0.00789    0.01251
 24 Pd    0.02426   -0.02639    0.07399
 25 Pd    0.03208   -0.02103    0.09116
 26 Pd    0.01351   -0.00866    0.02109
 27 Au    0.02991   -0.02570   -0.05099
 28 Pd   -0.03081    0.02790   -0.06083
 29 Pd   -0.04024    0.02899   -0.06385
 30 Pd    0.03337   -0.02894    0.09344
 31 Pd   -0.01124   -0.00193    0.12446
 32 Pd   -0.03368   -0.02645   -0.05423
 33 Pd    0.01838    0.03698   -0.05377
 34 Pd   -0.07283   -0.00934   -0.02595
 35 Pd   -0.03255    0.02710    0.02321
 36 Pd    0.00435   -0.01497    0.07084
 37 Pd   -0.02086    0.03402    0.06193
 38 Au    0.04144   -0.03275    0.00566
 39 Pd   -0.04072   -0.03320    0.02176
 40 Au    0.00524   -0.04106   -0.02678
 41 Pd    0.02624   -0.04709   -0.00404
 42 Au   -0.01959    0.03383    0.07258
 43 Pd   -0.01023    0.00987    0.00568
 44 Pd    0.05136   -0.00653   -0.06233
 45 Pd    0.02051   -0.04491   -0.06328
 46 Au   -0.02956    0.12123    0.01297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291667    0.003643   10.119473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071471    2.184777   10.118300    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580715    4.025739   10.851347    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822786    1.807605   10.742366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267188    3.654666   11.577455    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484043    1.473795   11.579395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961435    3.307491   12.468132    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164507    1.112964   12.484934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700405    2.917906   13.278734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909162    0.723924   13.278959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378906    2.565877   14.060012    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578422    0.374251   14.079801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079553    2.200360   14.872806    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265549    0.023890   14.873617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794051    1.831458   15.697007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560539    4.022963   15.709623    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490912    1.443882   16.509147    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314821    3.654750   16.597137    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202658    1.072116   17.495791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.038584    3.244864   17.360025    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903583    0.753066   18.164041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672911    2.921342   18.164274    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575175    0.377716   19.036181    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.295083    2.569599   19.031742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884077    4.403352   10.118110    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664231    6.583574   10.118710    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182079    8.436373   10.851189    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411637    6.206136   10.745059    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862821    8.061031   11.578661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081885    5.877761   11.577104    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540044    7.713517   12.473110    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751769    5.506270   12.484026    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297273    7.332489   13.261856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484617    5.111849   13.261556    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972541    6.966076   14.060268    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181051    4.762233   14.056104    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639598    6.605473   14.873364    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870893    4.393836   14.872884    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.354302    6.253632   15.712019    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181429    8.457066   15.709701    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.093710    5.832086   16.597625    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895608    8.061773   16.509110    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.801222    5.479022   17.496353    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573000    7.688049   17.414852    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493069    5.136685   18.181844    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277968    7.322463   18.181127    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.952946    7.048044   19.032200    ( 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 19:10:32  -136.477551  -2.20
iter:   2 19:12:03  -146.228205  -1.95  -2.20
iter:   3 19:13:22  -135.712756  -2.50  -1.77
iter:   4 19:15:05  -135.254025  -3.16  -2.45
iter:   5 19:16:56  -135.238080  -3.78  -2.95
iter:   6 19:19:05  -135.231581c -4.40  -3.08
iter:   7 19:20:34  -135.228541c -4.38  -3.18
iter:   8 19:22:02  -135.228550c -4.75  -3.36
iter:   9 19:23:06  -135.228724c -5.17  -3.50
iter:  10 19:25:17  -135.227525c -5.31  -3.64
iter:  11 19:26:33  -135.228124c -5.61  -3.54
iter:  12 19:27:38  -135.227229c -5.61  -3.78
iter:  13 19:28:41  -135.226994c -6.05  -3.88
iter:  14 19:29:45  -135.226903c -6.08  -3.99
iter:  15 19:30:53  -135.226876c -6.22  -4.16c
iter:  16 19:32:09  -135.227101c -6.65  -4.27c
iter:  17 19:33:29  -135.226746c -6.95  -4.28c
iter:  18 19:34:36  -135.227148c -6.78  -4.24c
iter:  19 19:35:50  -135.227164c -7.25  -4.47c
iter:  20 19:37:07  -135.227070c -7.29  -4.56c
iter:  21 19:38:13  -135.227021c -7.37  -4.69c
iter:  22 19:39:28  -135.226989c -7.69c -4.85c

Converged after 22 iterations.

Dipole moment: (-160.039482, -2.405624, -0.066897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.061048
Potential:      +35.335634
External:        +0.000000
XC:             +70.065640
Entropy (-ST):   -2.519177
Local:           -3.307625
--------------------------
Free energy:   -136.486577
Extrapolated:  -135.226989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49081    1.47777
  0   350     -0.47138    1.39941
  0   351     -0.44993    1.30561
  0   352     -0.43703    1.24602

  1   349     -0.42518    1.18961
  1   350     -0.40587    1.09507
  1   351     -0.38503    0.99117
  1   352     -0.36215    0.87738


Fermi level: -0.38679

No gap

Forces in eV/Ang:
  0 Pd    0.02379   -0.03101    0.00792
  1 Pd    0.03005   -0.01587   -0.00836
  2 Pd    0.00166    0.00233   -0.03641
  3 Au   -0.01027    0.00677   -0.06454
  4 Pd    0.01917    0.00697   -0.00137
  5 Pd    0.01457   -0.01462   -0.00848
  6 Pd   -0.00378    0.00189    0.07086
  7 Pd   -0.01339    0.01275    0.07260
  8 Pd   -0.01545    0.03205   -0.03015
  9 Pd   -0.03424    0.00928   -0.02985
 10 Pd   -0.03751    0.04383    0.00244
 11 Pd    0.02004   -0.01718   -0.03842
 12 Pd   -0.00367   -0.01172    0.08576
 13 Pd    0.00565   -0.02524    0.09956
 14 Pd    0.04722   -0.03838   -0.05768
 15 Pd    0.01767    0.01763   -0.00398
 16 Pd    0.01680    0.01893   -0.00434
 17 Au   -0.02297   -0.03954   -0.00776
 18 Au   -0.03779    0.03795    0.01411
 19 Pd   -0.01424    0.01299   -0.05842
 20 Pd   -0.00512    0.00437   -0.06118
 21 Pd   -0.00449    0.00562   -0.06027
 22 Au    0.01602   -0.01067   -0.01912
 23 Au   -0.00186    0.02975   -0.00083
 24 Pd    0.01993   -0.02832   -0.00904
 25 Pd    0.03440   -0.01879    0.00721
 26 Pd   -0.00444   -0.00417   -0.03594
 27 Au   -0.00619    0.00324   -0.03743
 28 Pd    0.01625   -0.01317   -0.00932
 29 Pd   -0.00328   -0.02166   -0.00229
 30 Pd    0.02128   -0.01894    0.07370
 31 Pd   -0.01578    0.00948    0.07222
 32 Pd   -0.04336   -0.00223   -0.00776
 33 Pd   -0.00657    0.04336   -0.00718
 34 Pd   -0.05086    0.02772    0.00191
 35 Pd   -0.01278    0.01002   -0.00865
 36 Pd    0.02586   -0.00072    0.10002
 37 Pd    0.01021    0.00474    0.08598
 38 Au    0.02623   -0.02086   -0.02138
 39 Pd   -0.01355   -0.02051   -0.00457
 40 Au    0.03596    0.03158   -0.00787
 41 Pd   -0.01470   -0.01936   -0.00429
 42 Au   -0.04304    0.03069    0.01466
 43 Pd    0.00279   -0.00049   -0.01455
 44 Pd    0.03030   -0.00718   -0.03376
 45 Pd    0.01570   -0.02542   -0.03388
 46 Au   -0.02638   -0.00210   -0.00077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296595   -0.001072   10.134248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075987    2.180829   10.130294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580685    4.024995   10.850165    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824981    1.805520   10.725237    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267014    3.656071   11.569511    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484128    1.473431   11.570946    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961385    3.307293   12.480331    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161595    1.116041   12.500864    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697909    2.919555   13.271213    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906908    0.725873   13.271498    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373771    2.574283   14.056796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579557    0.373176   14.069449    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077297    2.199432   14.883140    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265762    0.023200   14.885896    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801373    1.825535   15.683892    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561661    4.026342   15.707657    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496380    1.444351   16.505086    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316020    3.647696   16.598611    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197343    1.076066   17.510133    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.043043    3.241433   17.347628    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905383    0.754597   18.151707    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671945    2.919757   18.152105    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575867    0.377611   19.035095    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.282786    2.573997   19.033135    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888606    4.399255   10.129962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669632    6.579319   10.133253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182417    8.436256   10.850072    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414448    6.203541   10.732311    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863001    8.060677   11.570002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080320    5.877345   11.568988    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542184    7.711383   12.486893    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747941    5.508180   12.499820    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291537    7.331100   13.257408    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484724    5.117628   13.257179    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963275    6.969345   14.056966    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177992    4.764742   14.052714    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640307    6.605287   14.885663    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871360    4.396071   14.883263    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.356975    6.251595   15.706637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178460    8.455358   15.707667    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101292    5.832551   16.599153    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896523    8.056577   16.505051    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.796642    5.483645   17.510855    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573307    7.688102   17.416716    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499670    5.135892   18.174514    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280713    7.316859   18.173686    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.946811    7.059534   19.033657    ( 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 19:41:23  -135.282241  -2.63
iter:   2 19:42:40  -135.293225  -3.43  -2.90
iter:   3 19:43:49  -135.296128c -3.82  -2.93
iter:   4 19:45:05  -135.247967c -4.26  -2.82
iter:   5 19:46:15  -135.245176c -4.70  -3.27
iter:   6 19:47:20  -135.245118c -4.91  -3.37
iter:   7 19:48:37  -135.245169c -5.03  -3.50
iter:   8 19:49:42  -135.245600c -5.28  -3.66
iter:   9 19:50:59  -135.244573c -5.57  -3.75
iter:  10 19:52:05  -135.246357c -5.67  -3.71
iter:  11 19:53:22  -135.244470c -5.95  -3.78
iter:  12 19:54:41  -135.244552c -6.11  -4.02c
iter:  13 19:56:01  -135.244453c -6.51  -4.18c
iter:  14 19:57:02  -135.244483c -6.65  -4.28c
iter:  15 19:58:08  -135.244363c -6.56  -4.40c
iter:  16 19:59:15  -135.244687c -7.07  -4.48c
iter:  17 20:00:23  -135.244387c -7.28  -4.45c
iter:  18 20:01:30  -135.244481c -7.52c -4.61c

Converged after 18 iterations.

Dipole moment: (-160.259367, -2.114943, -0.062321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.078620
Potential:      +34.460401
External:        +0.000000
XC:             +69.922517
Entropy (-ST):   -2.512854
Local:           -3.292351
--------------------------
Free energy:   -136.500908
Extrapolated:  -135.244481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49353    1.47649
  0   350     -0.47440    1.39924
  0   351     -0.45238    1.30284
  0   352     -0.43890    1.24045

  1   349     -0.42790    1.18800
  1   350     -0.40846    1.09282
  1   351     -0.38655    0.98351
  1   352     -0.36337    0.86836


Fermi level: -0.38985

No gap

Forces in eV/Ang:
  0 Pd    0.01380   -0.01599   -0.00272
  1 Pd    0.01146   -0.00844   -0.00904
  2 Pd    0.00811    0.00146   -0.01561
  3 Au    0.00050   -0.00227   -0.00889
  4 Pd    0.02094   -0.00488    0.02703
  5 Pd    0.01917   -0.01515    0.01682
  6 Pd   -0.00372    0.00245    0.04073
  7 Pd   -0.01526    0.00655    0.02941
  8 Pd   -0.00681    0.03172   -0.02600
  9 Pd   -0.03196    0.00139   -0.02626
 10 Pd   -0.02714    0.01061   -0.00149
 11 Pd    0.01933   -0.01604   -0.01067
 12 Pd    0.00440   -0.01360    0.04664
 13 Pd    0.00071   -0.00704    0.06463
 14 Pd    0.03391   -0.02709   -0.04332
 15 Pd   -0.00240    0.01012   -0.00682
 16 Pd   -0.02947    0.00218    0.00269
 17 Au   -0.00795    0.02732   -0.02434
 18 Au   -0.00336   -0.00799    0.00873
 19 Pd   -0.02258    0.01980   -0.02604
 20 Pd   -0.01214    0.00462   -0.05547
 21 Pd   -0.00602    0.01214   -0.05492
 22 Au    0.01330   -0.00869   -0.03727
 23 Au    0.02206    0.02447    0.01532
 24 Pd    0.00895   -0.01134   -0.00931
 25 Pd    0.01757   -0.01233   -0.00296
 26 Pd   -0.00164   -0.01028   -0.01544
 27 Au   -0.00122   -0.00077    0.00063
 28 Pd    0.01747   -0.01734    0.01617
 29 Pd    0.00843   -0.02103    0.02620
 30 Pd    0.01119   -0.00997    0.03460
 31 Pd   -0.00985    0.01252    0.02931
 32 Pd   -0.02300    0.01685   -0.01988
 33 Pd   -0.02127    0.01965   -0.01974
 34 Pd   -0.01623    0.02375   -0.00170
 35 Pd    0.00938   -0.00811    0.00647
 36 Pd    0.00646   -0.00002    0.06529
 37 Pd    0.01357   -0.00259    0.04629
 38 Au    0.03733   -0.02978    0.00125
 39 Pd   -0.01036    0.00074   -0.00763
 40 Au   -0.02717    0.00358   -0.02476
 41 Pd   -0.00753    0.02913    0.00297
 42 Au    0.00910    0.00654    0.00906
 43 Pd    0.00802   -0.00495   -0.00647
 44 Pd   -0.00953    0.00336   -0.02812
 45 Pd   -0.00324    0.01066   -0.02811
 46 Au   -0.01661   -0.02422    0.01517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301223   -0.005596   10.144004    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079701    2.177415   10.137842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581925    4.024478   10.848565    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827172    1.803294   10.715058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269165    3.656203   11.568052    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486173    1.471502   11.567923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961407    3.307061   12.491875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157820    1.118620   12.513593    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695466    2.923885   13.262380    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902140    0.727421   13.262659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367768    2.580126   14.054539    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582343    0.370784   14.061546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075973    2.197150   14.894673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266026    0.023088   14.900890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809771    1.818806   15.670309    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561617    4.029740   15.705507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495559    1.444431   16.503344    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316556    3.648075   16.595850    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193857    1.076508   17.520634    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.043128    3.241675   17.337015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905498    0.756035   18.136985    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670794    2.919832   18.137544    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577676    0.376701   19.028991    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.277489    2.579547   19.036234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892335    4.395773   10.137393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674741    6.575181   10.142838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182716    8.434699   10.848526    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416630    6.201349   10.725368    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865013    8.058644   11.566766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080438    5.874825   11.567316    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544815    7.708896   12.498701    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744461    5.511003   12.512452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285481    7.332499   13.251221    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482042    5.123257   13.251043    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956305    6.973903   14.054632    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177503    4.765093   14.052193    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640374    6.604863   14.900751    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873261    4.397604   14.894767    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.363976    6.246066   15.703574    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175202    8.454823   15.705361    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101446    5.832260   16.596375    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896537    8.057621   16.503348    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.795996    5.487309   17.521500    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574310    7.687680   17.417659    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501685    5.136040   18.166467    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281630    7.315550   18.165567    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.941095    7.064118   19.036776    ( 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 20:03:01  -135.365705  -2.70
iter:   2 20:03:58  -136.205141  -3.01  -2.67
iter:   3 20:04:55  -135.277404  -3.34  -2.27
iter:   4 20:05:47  -135.257963  -4.31  -2.94
iter:   5 20:06:45  -135.253507c -4.70  -3.23
iter:   6 20:07:58  -135.253357c -4.93  -3.35
iter:   7 20:09:11  -135.253426c -5.17  -3.50
iter:   8 20:10:24  -135.254316c -5.34  -3.59
iter:   9 20:11:38  -135.252837c -5.55  -3.71
iter:  10 20:12:53  -135.254417c -5.69  -3.69
iter:  11 20:14:07  -135.252663c -5.96  -3.80
iter:  12 20:15:19  -135.252901c -6.27  -4.04c
iter:  13 20:16:33  -135.252769c -6.54  -4.11c
iter:  14 20:17:46  -135.252834c -6.64  -4.23c
iter:  15 20:18:59  -135.252565c -6.60  -4.30c
iter:  16 20:20:11  -135.252901c -7.07  -4.42c
iter:  17 20:21:13  -135.252639c -7.25  -4.45c
iter:  18 20:22:16  -135.252779c -7.43c -4.63c

Converged after 18 iterations.

Dipole moment: (-160.168113, -1.825576, -0.057807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.024122
Potential:      +33.555415
External:        +0.000000
XC:             +69.761247
Entropy (-ST):   -2.509076
Local:           -3.290782
--------------------------
Free energy:   -136.507317
Extrapolated:  -135.252779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49617    1.47683
  0   350     -0.47724    1.40048
  0   351     -0.45532    1.30464
  0   352     -0.44013    1.23423

  1   349     -0.42972    1.18449
  1   350     -0.41095    1.09249
  1   351     -0.38820    0.97902
  1   352     -0.36456    0.86173


Fermi level: -0.39240

No gap

Forces in eV/Ang:
  0 Pd    0.00338   -0.00456   -0.00936
  1 Pd    0.00134   -0.00162   -0.00145
  2 Pd    0.01345   -0.00903   -0.01676
  3 Au    0.01211   -0.01123    0.01482
  4 Pd    0.01561   -0.00907    0.02951
  5 Pd    0.01243   -0.01138    0.01629
  6 Pd   -0.00126    0.00062    0.00508
  7 Pd   -0.01135    0.00296   -0.00222
  8 Pd   -0.00153    0.01142   -0.00154
  9 Pd   -0.01126   -0.00023   -0.00182
 10 Pd   -0.01323   -0.01106    0.01074
 11 Pd    0.00531   -0.00460    0.01224
 12 Pd    0.00745   -0.00859   -0.00137
 13 Pd   -0.00537   -0.00603    0.01608
 14 Pd   -0.00478    0.00450   -0.03523
 15 Pd   -0.00480   -0.00275   -0.02464
 16 Pd   -0.01703    0.01685    0.00284
 17 Au   -0.02091   -0.00262    0.00044
 18 Au   -0.00583    0.00895    0.00476
 19 Pd   -0.01058    0.00995    0.01478
 20 Pd   -0.00071    0.00312   -0.02378
 21 Pd   -0.00182    0.00108   -0.02347
 22 Au    0.00026    0.00193   -0.02373
 23 Au    0.02430    0.01763   -0.00001
 24 Pd    0.00057   -0.00278   -0.00154
 25 Pd    0.00390   -0.00436   -0.00928
 26 Pd    0.00999   -0.01340   -0.01685
 27 Au    0.01268   -0.01149    0.00577
 28 Pd    0.01261   -0.01149    0.01622
 29 Pd    0.01091   -0.01468    0.02908
 30 Pd   -0.00312    0.00199    0.00205
 31 Pd   -0.00565    0.00973   -0.00213
 32 Pd   -0.00196    0.01232    0.00621
 33 Pd   -0.01274   -0.00026    0.00650
 34 Pd    0.00810    0.01480    0.01039
 35 Pd    0.01518   -0.01284   -0.00451
 36 Pd    0.00411    0.00569    0.01648
 37 Pd    0.00953   -0.00608   -0.00179
 38 Au   -0.00336    0.00325   -0.01968
 39 Pd    0.00222    0.00614   -0.02535
 40 Au   -0.00081    0.02228    0.00050
 41 Pd   -0.01926    0.01399    0.00267
 42 Au   -0.00867    0.00546    0.00467
 43 Pd    0.01954   -0.01448    0.00001
 44 Pd   -0.01585    0.00740   -0.00092
 45 Pd   -0.00894    0.01542   -0.00112
 46 Au   -0.01026   -0.02529   -0.00027

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.185    36.185   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.945   126.945   1.2% |
Hamiltonian:                                23.586     0.101   0.0% |
 Atomic:                                     5.750     4.877   0.0% |
  XC Correction:                             0.874     0.874   0.0% |
 Calculate atomic Hamiltonians:             11.729    11.729   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 5.922     5.922   0.1% |
LCAO initialization:                       131.713     0.325   0.0% |
 LCAO eigensolver:                          13.614     0.003   0.0% |
  Calculate projections:                     0.101     0.101   0.0% |
  DenseAtomicCorrection:                     0.095     0.095   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.140     1.140   0.0% |
  Potential matrix:                         12.186    12.186   0.1% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             116.467   116.467   1.1% |
 Set positions (LCAO WFS):                   1.307     0.289   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:                                    0.236     0.236   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                               10266.430   232.659   2.2% ||
 Davidson:                                8707.999  1611.522  15.2% |-----|
  Apply H:                                 869.529   855.286   8.0% |--|
   HMM T:                                   14.243    14.243   0.1% |
  Subspace diag:                          1464.427     0.039   0.0% |
   calc_h_matrix:                         1093.707   249.314   2.3% ||
    Apply H:                               844.394   829.760   7.8% |--|
     HMM T:                                 14.633    14.633   0.1% |
   diagonalize:                             35.752    35.752   0.3% |
   rotate_psi:                             334.929   334.929   3.2% ||
  calc. matrices:                         3229.602  1541.276  14.5% |-----|
   Apply H:                               1688.326  1660.021  15.6% |-----|
    HMM T:                                  28.304    28.304   0.3% |
  diagonalize:                             861.711   861.711   8.1% |--|
  rotate_psi:                              671.209   671.209   6.3% |--|
 Density:                                  827.666     0.008   0.0% |
  Atomic density matrices:                   1.855     1.855   0.0% |
  Mix:                                     341.806   341.806   3.2% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          483.856   483.849   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              461.201     2.384   0.0% |
  Atomic:                                   51.317    32.145   0.3% |
   XC Correction:                           19.172    19.172   0.2% |
  Calculate atomic Hamiltonians:           273.905   273.905   2.6% ||
  Communicate:                               0.546     0.546   0.0% |
  Poisson:                                   1.123     1.123   0.0% |
  XC 3D grid:                              131.926   131.926   1.2% |
 Orthonormalize:                            36.906     0.003   0.0% |
  calc_s_matrix:                             6.599     6.599   0.1% |
  inverse-cholesky:                          0.536     0.536   0.0% |
  projections:                              22.045    22.045   0.2% |
  rotate_psi_s:                              7.723     7.723   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.169    45.169   0.4% |
-------------------------------------------------------------------
Total:                                             10630.669 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 20:22:40 2023
