[Pw_forum] pseudopotential of Ba and Ti

Paolo Giannozzi giannozz at nest.sns.it
Mon Jul 18 18:38:37 CEST 2005


On Wednesday 06 July 2005 09:39, Jian ZHOU wrote:

> What is the difference between the choice ibrav=6 or ibrav=7?

it is explained towards the end of the INPUT_PW file

ibrav=6:  Simple Tetragonal
ibrav=7:  Body-Centred Tetragonal

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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