[Wien] exciton trapping

wrong ? Any suggestions is welcome ! Thanks ! Fabiana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120301/ff10368f/attachment.htm

[Wien] exciton trapping

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[Wien] exciton trapping

Hello thanks for the suggestion ! I wanted to try to avoid it because my sistem is superheavy and...already normal ground state calculations are quite demanding, but yes, you are right. Thanks 2012/3/1, Laurence Marks L-marks at northwestern.edu: At least with Wien2k you cannot tell the

[Wien] B_lat hyperfine field NMR

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[Wien] B_lat hyperfine field NMR

Has anyone implemented a way to calculate the hyperfine field due to dipolar interactions between the nuclear spin and the electron spin density outside the muffin tin sphere? This is referred to as B_lat in Pavel Novak's notes on hyperfine calculations in Wien2k. I guess you mean the

[Wien] question on how to rotate the axis in qtl propram

I think your case.inq file is wrong. The lines 0. 0. 1. new axis z 1. 1. 0. new axis x must be included for EVERY atom where locrot=2 I have a system in space group P-1 (No. 2) and I want to calculate the partial DOS for d orbitals by qtl program. I would like a

[Wien] question on how to rotate the axis in qtl propram

Hi, there, I have a system in space group P-1 (No. 2) and I want to calculate the partial DOS for d orbitals by qtl program. I would like a local coordinate with axis pointing towards the oxygens in the octahedron instead of the defaulted. What I know is the value of ?locrot? in the .inq file