[Wien] A basic question on QTL-B

[Hu, Wenhao]

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


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