Hi, Peter: Thank you for your answer. This is very clear.
Best, Wenhao QTL stands for charge (Q) of each atom (t) and decomposed according to angular momentum (l). This is done for each eigenvalue. In LAPW the wavefunction inside spheres is written as: sum(lm) ( A_lm u_l + B_lm u-dot_l ) Y_lm with u-dot = du / dE The QTL are obviously = psi * psi, and thus comse from an A_lm^2 and B_lm^2 term. Since the B_lm u-dot term comes from a truncated tailor-series of the E-dependent radial wavefunction u_l(E,r) it is important that this term is "small", otherwise your psi is either not very accurate (QTL-B warnings) or even wrong (QTL-B stop with "ghostbands”). Am 28.12.2015 um 05:44 schrieb Hu, Wenhao: Hi, all: I have a quick question about the QTL-B. In the past, I met this error for many times and usually it indicates the existence of ghost band. According to the message that "QTL-B VALUE .EQ. XXX !!!!!!”, it should be some parameter derived from QTL. But what is the concrete definition of QTL-B? I can’t find the answer anywhere (maybe I’m just careless). Can anyone tell me about that? Best, Wenhao _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at<http://theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at<http://www.wien2k.at/> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php --------------------------------------------------------------------------
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