[Pw_forum] pseudo potential

[Axel Kohlmeyer]

On Wed, 30 May 2007, saman ghaderyan wrote:

SG> hi
SG> i have a question about format
SG> 
SG>  Perdew-Zunger (LDA) exch-corr
SG> when i attention to this file
SG> nl pn  l   occ               Rcut            Rcut US             E pseu
SG> 4S  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
SG> 4P  0  1  1.00      0.00000000000      0.00000000000      0.00000000000
SG> why pn ,Rcut and RCut US are zero!,

this is from the the <PP_INFO> section of the UPF file and 
the values are for (dis)informational purposes only.
see the file upftools/UPF for more details on the UPF format.

SG> and i would like product (NC-LDA)for Zn what format is better.
SG> (i exam it but when i test the result aren't true)

the format of the pseudopotential should not matter (if it 
is supported by the code, that is).

cheers,
   axel.

SG> tanx alot.
SG> 

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