Dear Tone Thank you for pointing out this! When I messed up D2 years ago, hardcoding was the only way. Best Giuseppe
Tone Kokalj <tone.kok...@ijs.si> ha scritto: > On Thu, 2017-04-27 at 17:32 +0200, Giuseppe Mattioli wrote: >> Anyway, with D2 you can reconfigure the C6 >> coefficient of every species to exclude (maybe using dummy names for >> involved atoms) >> whatever atom you want. Look into mm_dispersion.f90, change the >> values and recompile the code. > > There is a much more elegant way to do this: you can change the > C6 coefficient of any atomic-type using the london_c6 variable in the > &SYSTEM namelist, i.e.: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872257200 > > Best regards, Tone > -- > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax: +386-1-251-9385) > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à 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.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum