In most cases where QL-B occurs, the case.struct file is wrong.
There are some cases (samll RMTs), where the default input can give problems. I have described how to analyse qtl-b errors several times in the mailing list.
Just the message: qtl-b errors occur, please help; gives us no information. And yes, the problems can occur only on certain k-meshes. Am 27.12.2016 um 11:51 schrieb Rajneesh Chaurasiya:
Dear Wien2k User, I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1, and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed the E parameter from 0.3 to 1.1 and also the RKmax value varied from 7 to 6 but i could not initialize. so please give me idea why *L2main - QTL-B Error *is occuring by increasing the number of Kpoints how we can resolve this problem. -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html