Dear Pallavi Bothra look into the 5.0.2/Modules/mm_dispersion.f90 file: the Pt C_6 coefficient (2818.308; I do not remember the unit, but all coefficients are converted from the Grimme's paper cited in the file) is assigned there, but I suppose that its number of figures exceeds the corresponding field in the standard output of pw.x. So, do not worry! You are using the DFTD2 correction on Pt...:-) One last note: remember that the DFTD2 method overestimates the molecule- surface interaction... HTH
Giuseppe On Monday 20 May 2013 10:58:54 Pallavi Bothra 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 ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** 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 E-mail: <giuseppe.mattioli at ism.cnr.it> ResearcherID: F-6308-2012
