[Wien] EFG
After the SCF cycles, you have to do: x lapw2 -efg (plus other options if necessary -sp -c ...) to obtain the EFG values of all the atoms. See the userguide for more details (Lapw2 section). Regards Xavier Le 26/05/2011 23:54, vandao at urisan.tche.br a ?crit : Dear Users I'm in doubt with EFG, I have three different atoms in the calculations. But I only get the EFG of an atom. Even when I use the option or EFG001 EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10 ** 21 V / m ** 2 Can someone help me. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] EFG
I'm in doubt with EFG, I have three different atoms in the calculations. But I only get the EFG of an atom. Even when I use the option or EFG001 EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10 ** 21 V / m ** 2 Your atom nrs. 1 and 3 are probably on high-symmetry sites, for which the EFG is necessarily zero. For such sites, the :EFGxxx label is not printed in case.scf. Stefaan
[Wien] electron density plot
Dear Prof. Blaha, I request you to kindly provide me the input for the electron density plot for the cubic structure along 100, 110 and 111 directions.Also?explain how to arrive at the?x-end and y-end details with respect to the origin. I shall be grateful to you if you answer me as soon as possible. thank you. Dr.I.B.Shameem Banu Professor and Head Department of Physics B.S.Abdur Rahman University Vandalur, Chennai -48 Off : 044-22751347 Ext:256,257 ? H/P:9444642535 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110527/745abaf1/attachment.htm
