[Wien] FFTW error in hybrid functional of Silicon

2014-08-05 Thread Myungchul Jung
Dear Tran Blaha Thank you for your help. I'm sorry that I didn't find the previous mailing. Myung-chul ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Plotting the trace file

2014-08-05 Thread Banaras Khan
Dear Members Using the BoltzTraP code interfaced to WIEN2k, the output trace file contain a variation of chemical potential as well as temperature variation e.g from 50 to 800 K where the temperature of this range appears repeatedly. So while plotting for a specific range of temperature from 50

Re: [Wien] decomposing the ELNES or (DOS)

2014-08-05 Thread Hajar Nejati
Dear Dr. Blaha  thank you for your replying I study the wien user's guide and QTL-technical report in its documents. For defining an oriented coordinate system in case.inq, there are some limited choices. For example, one can rotate z axis to one of the a, b or c lattice vectors (also for x).