[Pw_forum] Consider the relativistic effect for heavy element within pwscf.

[Axel Kohlmeyer]

On Sun, 28 Dec 2008, Hongsheng Zhao wrote:

HZ> Dear users,

dear zhao,
 
HZ> Currently I'm doing some research on the element Hf, a pretty heavy 
HZ> element.  If I want to take the relativistic effect into account in 
HZ> my calculation.  Is this possible within pwscf?  If so, what 
HZ> parameters should I use for the input files?  Any hints will be 
HZ> highly appreciated.  Thanks in advance.

pseudopotentials created from a scalar relativistic already include
relativistic effects in some sort of mean-field approach. practially
all pseudopotential generation codes that i know do that by default.

the atomic code bundled with Q-E also allows to generate fully
relativistic pseudopotentials, but do you expect any relativistic 
effects that require explicit spin-orbit? and particularly any 
effects that will be significant beyond the errors that you 
make by using DFT to begin with? i'm not an expert in this field,
but if a fully relativistic treatment of Hf would be important,
there should be a significant body of literature on the subject...

cheers,
   axel.

 
HZ> Regards,
HZ> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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