[Pw_forum] question about example 22
shrek_826 at yahoo.com.cn
Sat Aug 23 03:40:46 CEST 2008
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?
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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