Nobody will be able to help without more info. About QTL-B errors: I (and others) have written several mails in the past, how to fix the problem, or at least how to provide us with the necessary information, for which atom / l-value / energy the problem occurs and how the case.in1 file (or the corresponding section in case.scf1) looks like.
About EPL error: If you still have this error, please send me the case.scf1, case.scf2 case.struct and case.in1 file (use my private email). Jian-Xin Zhu schrieb: > Dear Stefaan, > > Thanks for the suggestion. My calculation failed within 10 iterations. > In some cases, it failed at the zeroth iteration by printing out > L2main: QTL-B error. So I had to change case.in1 manually. But for > other cases, it failed after the 3rd iteration, which motivated me to > try -in1new. > > I notice the issue is discussed at the end of UG and online FAQ. > However, it seems not trivial to fix it. > Surely I appreciate if you can also share the experience. > > Jianxin > > > On Sep 19, 2009, at 11:58 PM, Stefaan Cottenier wrote: > >> >> If this calculation was started from scratch, then do not apply in1new >> during the say 10 first iterations (= -in1new 10) (that makes no sense >> together with an upper limit of 6 iterations as you use, one typically >> needs 40 of them). >> >> Also, if this started from scratch, it might be more stable not to >> apply -orb yet. First roughly converge without -orb, save, then >> continue with -orb. >> >> Stefaan >> >> >> Jian-Xin Zhu wrote: >>> Dear Prof. Blaha and Wien2k users, >>> I am running scf calculations using the following command >>> runsp_lapw -orb -cc 0.001 -i 6 -in1new 1 -p >>> After the first LAPW0 finishes, I see a warning >>> epl: Subscript out of range. >>> I dig into the package (version wien2k_09.1) and find the variable is >>> in write_in1_lapw, which is in turn called by runsp_lapw (and should >>> also by run_lapw). As I understand, it is related to the option -in1new. >>> What can be done to fix it? >>> Thanks, >>> Jianxin >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> -- >> Stefaan Cottenier >> Center for Molecular Modeling (CMM) >> Ghent University >> Technologiepark 903 (2nd floor) >> BE-9052 Zwijnaarde >> Belgium >> >> http://molmod.Ugent.be >> email: Stefaan . Cottenier /at/ UGent . be >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien