a pseudopotential without scalar relativistics effect?
Posted: Sun Jan 22, 2006 8:29 am
Dear all,
I now try to estimate the relativistics effect of the gold materials. However, vasp can only turn on or off the spin-orbit coupling(SOC) term in the relativistics effect. I have found that this term only change the gold bond very little.
And from other papers, the other two terms (mass-velocity term and the Darwin term, i.e. scalar relativistics effect) can change the bond a lot. But the vasp master said that vasp include the two terms automatically. The only way to get rid of the scalar relativistics effect is to generate the Au pseudopotential(PP) without the relativistics effect.
However, the PP generation package does not distribute now. Therefore, is anybody convenient to generate a new Au PP(PAW_PBE is much better) without relativistics effect? I would be grateful for your help!
Thanks!
Regards,
Jian
jzhou@mail.edu.cn
<span class='smallblacktext'>[ Edited ]</span>
I now try to estimate the relativistics effect of the gold materials. However, vasp can only turn on or off the spin-orbit coupling(SOC) term in the relativistics effect. I have found that this term only change the gold bond very little.
And from other papers, the other two terms (mass-velocity term and the Darwin term, i.e. scalar relativistics effect) can change the bond a lot. But the vasp master said that vasp include the two terms automatically. The only way to get rid of the scalar relativistics effect is to generate the Au pseudopotential(PP) without the relativistics effect.
However, the PP generation package does not distribute now. Therefore, is anybody convenient to generate a new Au PP(PAW_PBE is much better) without relativistics effect? I would be grateful for your help!
Thanks!
Regards,
Jian
jzhou@mail.edu.cn
<span class='smallblacktext'>[ Edited ]</span>