Dear Sir,I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it automatically restored to the original value after a couple of cycles. Please suggest me what should I change so that the qtlb error do not occur. I also used in1new 2 and the scf went more than 70 cycles and I again saw QTLb error.
case.in1 WFFIL EF=-.14804804753333330523 (WFFIL, WFPRI, ENFIL, SUPWF) 9.70 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) -.3510666336 4 0 global e-param with N other choices, napw 0 -0.194 0.000 CONT 1 0 -2.432 0.000 CONT 1 1 -0.524 0.000 CONT 1 1 -1.272 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.5 12 emin / de (emax=Ef+de) / nband case.scf2 :WARN : QTL-B value eq. 4.29 in Band of energy -1.27242 ATOM= 1 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) :WARN : QTL-B value eq. 52.40 in Band of energy -0.77341 ATOM= 1 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) A solution is mentioned here [1, 2] but I could not understand how to use it. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html [2] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html In Ref 1 it is recommended to use a small rmt for Ba that I do not want to use as I am using the same parameters as reported 1n paper.In ref, it is reported to remove the last line of the corresponding L (here it might be 1 -1.272 0.000 CONT 1. Is it?) I removed it and changed 4 to 3 in the third line but still qtlb error occurring.
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