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atompaw2abinit


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  • From: "Amancherla, Sundar (CORP, GEITC)" <Sundar.Amancherla@geind.ge.com>
  • To: <forum@abinit.org>
  • Cc: <natalie@wfu.edu>
  • Subject: atompaw2abinit
  • Date: Thu, 16 Oct 2003 15:24:00 +0530

I am trying to use atompaw to get a paw potential for Y. Prof Holzwarth was
kind enough to send me an input file for Y. The rc used is 3.0. I am getting
these messages after running atompaw2abinit -

--------------
Info:
Max. value of mesh size for Vloc=Vhnzc(r) has been reached.
Vhnzc( 3000)= -Z/r+ -7.320E-06
Precision of Vloc in Abinit's psp file will be poor.
Possible action: increase sphere radius.
--------------

Pls do let me know any comments / suggestions that you may have. Thanks very
much

--
Aman


  • atompaw2abinit, Amancherla, Sundar (CORP, GEITC), 10/16/2003

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