How to Construct Couloumbic Pseudopotentials
Posted: Mon Sep 19, 2011 3:10 pm
Dear users,
I am reading some papers about the properties at high pressures, which are calculated using Couloumbic Pseudopotentials. For example, Recoules et al. calculated the properties of the Hydrogen at the density of 80 g/ccm (PRL 102, 075002 (2009)), and they referred they used Couloumbic Pseudopotentials with 0.005 a.u. cutoff for the radius. My question is how to construct the type of Couloumbic Pseudopotentials in Abinit? I did not find the key word of "Couloumb" when i read the userguid and examples. Could anybody tell me if there is such functionals in atompaw or some other code for generating PPs?
Best regards.
Jiayu Dai
NUDT, China
I am reading some papers about the properties at high pressures, which are calculated using Couloumbic Pseudopotentials. For example, Recoules et al. calculated the properties of the Hydrogen at the density of 80 g/ccm (PRL 102, 075002 (2009)), and they referred they used Couloumbic Pseudopotentials with 0.005 a.u. cutoff for the radius. My question is how to construct the type of Couloumbic Pseudopotentials in Abinit? I did not find the key word of "Couloumb" when i read the userguid and examples. Could anybody tell me if there is such functionals in atompaw or some other code for generating PPs?
Best regards.
Jiayu Dai
NUDT, China