[Wien] parameters in case.inso for RLO

Dear Users and Developlers, I'm trying to consider the effect of RLO and include it in the calculations. However, I'm not clear about two questions (take PbTe for instance): 1. PbTe conventional cell has 8 atoms, when I edit the case.inso, should I list 8 lines for every atom or just two for

[Wien] Parallel version Lapw1 crashed

. Stefaan Bo Qiu wrote: Dear Users and Developlers, A few days ago I compiled series version wien2k_08 on a dual core Xeon em64t cluster with tcsh shell successfully, however, when I tried to run parallel version, it cannot work if I use w2web to run parallel calculations automatically. So

[Wien] x lstart error when using existing structure file

at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Thanks and Best Wishes. Sincerely yours, Bo Qiu http://web.ics.purdue.edu/~qiub/homepage/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] difference in calculation when using different unitcells?

for both the elements. Which unit you are using in your case AU or Ang? Choose the RMT accordingly. *---Original Message---* *From:* Bo Qiu 200210qb at gmail.com *Date:* 21-Mar-08 7:58:40 AM *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Subject:* [Wien

[Wien] difference in calculation when using different unitcells?

Dear Users and Developplers, I'm trying to calculate Bi2Te3 which belongs to space group 166, if I start from the rhombohedral structure, then after setting automatically RMT, the RMT for Bi1, Te1, Te2 atoms are larger than 2.0 and the initialization is totally fine (I hardly need to change

[Wien] Structure optimization

Thanks so much! Sincerely, Bo On Tue, Mar 18, 2008 at 4:10 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Activate min_lapw in optimize.job. Bo Qiu schrieb: Dear Users and Developlers, Just want to ask whether if we can optimize the lattice constants and the internal

[Wien] Structure optimization

Dear Users and Developlers, Just want to ask whether if we can optimize the lattice constants and the internal coordinates simultaneously using Wien2k? Thanks a lot! Sincerely, Bo -- next part -- An HTML attachment was scrubbed... URL: