[Wien] argv1: subscript out of range
Dear Wien2k users, We have just installed wien2k in a laptop(COMPAQ) having core2duo processor. Wien2k has been installed properly after compilation of all files. To test it for Fe when we use structural parameters of Fe then after doing x nn it is giving following error : * argv1: subscript out of range* and we are not able to go any further. In this regard any response will be very useful to us. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110527/c225a9d5/attachment.htm>
[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>
[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] 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 >
