Wien version: 09.1 (Release 5/2/2009) Prozessor: Intel(R)Core(TM)2 Duo CPU E7300 @ 2.66GHz
system: open Suse 11.1 fortran compiler: 11.0.081 math library: mkl 10.1.2.024 Dear Wien2k users, i am a new user to Wien2k. In order to get familiar to the program i at first went through the quick start in the Wien2k user's guide. Then i tried the examples in Chapter 6 of the step-by-step introduction given by Stefaan Cottenier. As far as I see i did everything exactly as described in the text, nevertheless i didn't succeed in reproducing the given results for example in Figure 6.2. E.g. for RmtKmax=7 and 912 k-points i obtained an EFG = 9.06*10^21 V/m2 (in the figure it is EFG = 8.1*10^21 V/m2) and the values of the total energy vary about 0.01 Ry from the given values. Consequently i wanted to try a different example and chose the body-centered tetragonal In as this is the example in the explanations concerning the EFG. Again, the EFG calculated was around EFG=1.5*10^21 V/m2; while it should be = 3.72*10^21 V/m2. Do you have any idea what i am doing wrong? If you need more informations about my calculations, i will give them any time. Thank you, Lisa Siggelkow -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091124/fe582e1f/attachment.htm>
