Dear Yao-Hong it is difficult to say much without seeing any detail of your calculation (version of the code, method, functional, pseudopotentials, ...)
> My question is should I do the vc-relax again after doping? Yes, you should do it. And sometimes you should also check the stress tensor to verify that doping does not tend to alter too much the lattice parameter. It is not strictly mandatory, but sometimes you find interesting physics/chemistry (isoelectronic N in GaAs, H in InN only to provide a couple of examples). > After relaxation, I built a 1*2*2 supercell (32 atoms), > then I changed one Sn atom into Cu and do the vc-relax again, This is > 6% doping. Are you sure that it is correct for your system? > The program have been working for 3 days but it seems that it won't be done What is it doing? Where is it running? Are you using LDA/GGA or EXX? HTH Giuseppe On Sunday, May 01, 2016 01:00:58 PM n16031320 wrote: > Dear users and developers: > > I'm studying SnSe doped with Cu, first I do the vc-relax for SnSe of > unitcell.  > > After relaxation, I built a 1*2*2 supercell (32 atoms), > > then I changed one Sn atom into Cu and do the vc-relax again, > > My question is should I do the vc-relax again after doping?  > > The program have been working for 3 days but it seems that it won't be > done...  > > Thank you in advance ! > > Regards > >   > Yao-Hong Huang ******************************************************** - 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), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
