Dear everyone,
I have a small question about?the example22, which shows how to use pw.x to
calculate the total energy of fcc-Pt with a fully relativistic US-PP
which includes spin-orbit effects. Why does the atomic mass should be?set as
79.90 in pt.scf.in and 58.69 in pt4.in, rather than 195.08??And? why does they
using different atomic mass when applying the same US-PP?
I think?it?may be?the reason of using relativistic US-PP, am I right? If so,
once I using PtrelPBE.RRKJ3.UPF, how should I set the atomic mass?
Best Regards,
????
?
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Fan Yang
PH.D Candidate?in Electrochemistry?????????????????????
College of Chemistry and Molecular Science???????????
Wuhan University,430072,Hubei Province,China?
E-mail:shrek_826 at yahoo.com.cn
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