Shruba, We still don't have an answer. Dr. Blaha said nothing of use. Of course it is the z-direction. We need to know what units 0.5 is in. Is it in Angstroms, atomic units, or some fraction of the total length of the unit cell in the z-direction?
Thanks, Barbara ph: 408-927-2494 fax: 408-927-2100 bajones at us.ibm.com From: Shruba Gangopadhyay <shruba at gmail.com> To: wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: 08/11/2012 01:23 PM Subject: Re: [Wien] question about VZERO Sent by: wien-bounces at zeus.theochem.tuwien.ac.at Thanks a lot Dr Blaha. Sincerely, Shruba On Fri, Aug 10, 2012 at 4:41 PM, Shruba Gangopadhyay <shruba at gmail.com> wrote: Dear Wien2k users, ?????????????????????????????? I have a question regarding definition of VZERO, what it meant by z=0.5. Is it the half way point of unit cell in the Z direction, or it is 0.5 to some other distances. We have a slab geometry and length of the vacuum and length of the unit cell are not same. ????????????????????????????? Thanks for your help. ?????????????????????????????? Sincerely, ?????????????????????????????? Shruba -- Shruba Gangopadhyay Postdoc Term Engineer - Computational Material Science IBM Research Division Almaden Research Center 650 Harry Road, San Jose, CA 95120 Office: D1-242 Phone: 408-927-1458 Cell: 216-272-9471 'friendship doubles joys and reduces sorrows by half' (Francis Bacon). -- Shruba Gangopadhyay Postdoc Term Engineer - Computational Material Science IBM Research Division Almaden Research Center 650 Harry Road, San Jose, CA 95120 Office: D1-242 Phone: 408-927-1458 Cell: 216-272-9471 'friendship doubles joys and reduces sorrows by half' (Francis Bacon). _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120812/e8815064/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: graycol.gif Type: image/gif Size: 105 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120812/e8815064/attachment.gif>