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Subject: RE: [NWCHEM] nwpw for lanthanides
Date: Thu, 9 Aug 2007 13:29:26 -0700
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From: "Nichols, Patrick J" <patrick.nichols@pnl.gov>
To: "Ali Sebetci" <a.sebetci@ifw-dresden.de>, <nwchem-users@emsl.pnl.gov>
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Ali,
    A cpi file should work. You need to place <CPI> on the first line of
the cpi file (the name of the file  should be something like ln.cpi) and
in the main input file you should enter something like:

nwpw
   ....some options....
   pseudopotential      
     Dy CPI dy.cpi
   end
end

This is for dysprosium of course... 
   Hope that helps..
            Patrick Nichols          

 
-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Ali Sebetci
Sent: Thursday, August 09, 2007 12:59 PM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] nwpw for lanthanides


Dear NWChem developers,

I would like to employ nwpw module for a lanthanide system. However, I
could achive neither to produce a pseudopotential by psp_generator nor
to use an externally produced cpi pseudopotential.

Can any of you help me on this matter ?

Ali