[Wien] question about VZERO

[Barbara Jones]

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
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).
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