[Pw_forum] question about example 22

[Andrea Dal Corso]

Thank you for reporting this. Actually in example22
the atomic masses are not used so they are not properly
set. However you are right, the numbers in the example
may cause some confusion.

Best Regards

Andrea


Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it




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,



======================================
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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