[Pw_forum] DFT-DF

[Giuseppe Mattioli]

Dear mm

The Au C6 coefficient is longer than 7 figures, as you can check in yourQE/Modules/mm_dispersion.f90, and it does not fit into the standard output, but it 
is correctly computed in the calculation.

HTH

Giuseppe

On Monday 19 May 2014 13:43:36 mohammad moaddeli wrote:
> Dear all users,
> 
> I set london=.true. in the PW input file and the output is:
> ==================================================
> 
> Program PWSCF v.5.0.2 (svn rev. 9656) starts on 19May2014 at  9:47:57 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzietal., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at http://www.quantum-espresso.org/quote.php
> 
>      Parallel version (MPI), running on     8 processors
>      R & G space division:  proc/nbgrp/npool/nimage =       8
> 
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>      Reading input from standard input
> 
>      -------------------------------------
>      Parameters for Dispersion Correction:
>      -------------------------------------
>        atom      VdW radius       C_6    
> 
>         C          2.744         60.710
>         Au         3.349        *******
> 
>      Subspace diagonalization in iterative solution of the eigenvalue
> problem: a serial algorithm will be used
> 
>      Parallelization info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Min         287     287     85                27529    27529    4417
>      Max         288     288     86                27534    27534    4424
>      Sum        2297    2297    687               220247   220247   35371
> 
>      bravais-lattice index     =            8
>      lattice parameter (alat)  =       4.6391  a.u.
>      unit-cell volume          =    3112.5884 (a.u.)^3
>      number of atoms/cell      =           13
>      number of atomic types    =            2
>      number of electrons       =        59.00
>      number of Kohn-Sham states=           36
>      kinetic-energy cutoff     =      65.0000  Ry
>      charge density cutoff     =     260.0000  Ry
>      convergence threshold     =      1.0E-08
>      mixing beta               =       0.3000
>      number of iterations used =            8  plain     mixing
>      Exchange-correlation      = BLYP ( 1 3 1 3 0)
>      EXX-fraction              =        0.00
>      nstep                     =          200
> 
> ==================================================
> I do not know why the value of C_6 parameter of Au is just a * symbol
> !!!!???
> 
> Any help will be appreciated,
> 
> mm
> ShahidChamran University





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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
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