---------- Forwarded message ---------- From: Ahmet Cicek <[email protected]> Date: Wed, Aug 20, 2008 at 11:21 AM Subject: [Pw_forum] Site Occupancy To: PWSCF Forum <pw_forum at pwscf.org>
Hi, I am trying to obtain the band structure of Ammonium Hexafluorosilicate-(NH_4)_2SiF_6-where the space group is Fm3m, location and occupancies* of the base atoms are: atom position occupancy ------------------------------------------------------------------------ Si (0,0,0) 1 F (0.2011,0,0) 1 N (0.25,0.25,0.25) 1 H (0.168,0.168,0.269) 1/3 When the structure is contructed via symmetry operations, the number of the H atoms are three times the actual value. Could you please help me in how to use the knowledge of "occupancy" of the H atoms so that the band structure calculation gives results corresponding to the physical structure? Thank you. *http://rruff.geo.arizona.edu/AMS/result.php?mineral=cryptohalite -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080820/e37a6b82/attachment.htm
