From ferminlung at gmail.com Wed Jun 14 11:36:58 2017 From: ferminlung at gmail.com (lung Fermin) Date: Wed, 14 Jun 2017 17:36:58 +0800 Subject: [xcrysden] Error in rendering the Fermi surface with high kpoint density Message-ID: Dear Xcrysden community, I want to render the Fermi surface of a system with a dense kmesh (no. of irreducible kpoints > 10000) from WIEN2k. There was an error saying that the 'NKPT is too small'. So I followed a post on WIEN2k mailing list ( http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/msg15168.html) and did the following: 1. copied the new source code in Prof. Blaha's attachment in the above thread into $WIENROOT/SRC_kgen and recompile. The generated case.outputkgen file now shows the kpoint properly. 2. In Xcrysden's source code, i change the NKP parameter in param.inc to 89000 (for NKP larger than this value, i got error during compilation). 3. replace wn_readbakgen.f with the one provided in this thread: http://www.mail-archive.com/wien at zeus.theochem.tuwien.ac.at/msg15219.html. 4. rebuild the excutables by "make all". Then I go back to my calculation and run x kgen and render the fermi surface in Xcrysden. However, there was an error when executing wn_readbakgen which says "At line 136 of file wn_readbakgen.f (unit = 8, file = 'Case.outputkgen') Fortran runtime error: Bad integer for item 1 in list input" Could someone please help? Thanks in advance. Best, Fermin ------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20170614/08f35fa2/attachment.htm