[Wien] Regarding the bond length of a molecule

2008-07-01 Thread Chandrika
Take the mini structure file and view it in xcrysden Hope this helps. Chandrika - Original Message - From: J.H. Mokkath, FB18 mokk...@uni-kassel.de To: wien at zeus.theochem.tuwien.ac.at Sent: Friday, June 27, 2008 11:01 PM Subject: [Wien] Regarding the bond length of a molecule

[Wien] Supercell for Hexagonal structure

2008-06-19 Thread Chandrika
Supercell does work for hexagonal systems. Choose H option. Best of luck Chandrika - Original Message - From: S. H. Sadat Nabi hasan.sa...@lrz.uni-muenchen.de To: wien at zeus.theochem.tuwien.ac.at Sent: Thursday, June 19, 2008 12:45 AM Subject: [Wien] Supercell for Hexagonal structure

[Wien] Born effective charge

2008-06-11 Thread Chandrika
Hello all, How can I obtain Born effective charge and dielectric constant from Wien2k derivations. Thank you for your time. Chandrika -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080611/df1948a6