[Wien] optimized RKmax

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Mon Jul 13 12:46:01 CEST 2015


​Dear Prof. Peter Blaha

 I run first a program by using lattice parameter=5.95 and then using its .clm for next program with lattice parameter=6.08 by the method which you mentioned. Furthermore I start running the latter program (6.08) without using any previous .clm  file in separate directory.But the results of two programs (with and without using previous .clm) were different. For example MTOT for first one was 0.99 which was close to value of program with 5.95 but for the second one it was 4.36. Also for more information i use WIEN2k_11.1 and all of initial parameters leave by default value for both program except k-points=100. Now i am confusing what is wrong?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150713/741a9ccb/attachment.html>


More information about the Wien mailing list