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[abinit-forum] Requesting For Details of rprim and qpts

From: kondaiah samudrala <konda.physics@gmail.com>
To: forum <forum@abinit.org>
Subject: [abinit-forum] Requesting For Details of rprim and qpts
Date: Wed, 21 Apr 2010 16:35:14 +0530
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Dear all,

Thank you to all for responding me for qpt calculations.I am new to
run ABINIT.Now,i am trying run the rutile type structures like
MgF2,MgH2...,here these materials having BCC type primitive vectors,if
I am choosing rprim as 1 0 0 0 1 0 0 0 1,in the log file qpts as shown
error,other than -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5,is using space
group will be wrong in the RF2 calculations.please give me suggition
for choosing Rprim in BCC structures,and how will we genarate qpts for
BCC type materials.

with regards
S.Appalakondaiah

[abinit-forum] Requesting For Details of rprim and qpts, kondaiah samudrala, 04/21/2010