[Pw_forum] problem with pseudopotential

luch001 luch001 at 126.com
Sat Oct 14 03:22:28 CEST 2006


 
 

Dear Paolo,
 
       Thank you very much for your patient help. I still have some questions:
 
(1)    If I download the pseudopotential (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,
<PP_INFO>
Generated using unknown code
Author: X. Gonze et al    Generation date: 1990
Info:  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 radius
nl pn  l   occ               Rcut            Rcut US             E pseu
4S  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
4P  0  1  1.50      0.00000000000      0.00000000000      0.00000000000
My 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 ?
 
Regards 
 
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