Hi, You need to add parameters to the mm_dispersion.f90 file (only has parameters up to element 56 I think) and recompile. They can be found in the dft-d2 section of the dftd3 code downloadable from stefan grimme's site.
Beware though that dft-d dispersion treatment for metallic systems overestimates the magnitude of dispersion forces. Cheers, Martin Andersson University of Copenhagen On 20 maj 2013, at 10:58, Pallavi Bothra <pallavi.bothra43 at gmail.com> wrote: > Dear all, > I want to study dispersion correction for Platium surface using > espresso 5.0.2. My input file is as follows : > / > &SYSTEM > ibrav = 0, > celldm(1) = 6.654 > nat = 41, > ntyp = 4, > ecutwfc = 40 , > ecutrho = 400 , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > nspin = 2 , > starting_magnetization(1) = 0.5 , > starting_magnetization(2) = 0.5 , > london = .TRUE. > > / > &ELECTRONS > electron_maxstep = 1000 , > conv_thr = 1.0d-8 > mixing_beta = 0.2 , > mixing_mode = 'local-TF', > mixing_ndim = 10 , > diagonalization = 'cg' > / > &IONS > upscale = 1000 , > > / > ATOMIC_SPECIES > Ni 58.6934 Ni.pbe-nd-rrkjus.UPF > Pt 195.084 Pt.pbe-nd-rrkjus.UPF > C 12.0107 C.pbe-rrkjus.UPF > H 1.00794 H.pbe-rrkjus.UPF > ............... > ................ > > But in output file while printing in C_6 value it is showing ******** > > That means dispersion correction has not been taken into account. > > Can anyone please suggest me what should I do? > > Thanks a lot > > Regards > Pallavi Bothra > Graduate student > JNCASR, Bangalore > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
