[Pw_forum] pseudopotential problems

luch001 luch001 at 126.com
Sun Oct 15 16:17:22 CEST 2006


 
Dear all,   I encounter difficulties with pseudopotential (PP)(1)If I download the PP from the http://www.pwscf.org how can I know the detail of the PP (e.g., Rcut) ? Here is a example of the PP for Ge offered at the website (http://www.pwscf.org/pseudo.htm)<PP_INFO>Generated using unknown codeAuthor: X. Gonze et al    Generation date: 1990Info:  Ge BHS modified for use as KB with l=2 as local part    1        The Pseudo was generated with a Scalar-Relativistic Calculation  0.00000000000E+00    Local Potential cutoff radiusnl pn  l   occ           Rcut            Rcut US             E pseu4S  0  0  2.00      0.00000000000      0.00000000000      0.000000000004P  0  1  1.50      0.00000000000      0.00000000000      0.00000000000My question is how much is Rcut ?  (2)Take NaCl as an example, the overlap of the pseudo core is that the sum of the radius of Na and Cl is larger than the bond length between the Na and Cl. Is my comprehension of overlap right ?  I have seen that the overlap do not too much somewhere. Does this mean a bit overlap is permitted ?  Overlapping to what extent will lead to unreliable results ? 
Any reply will be appreciated.
 
 
 
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