Re: [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_lmwith 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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: 
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Re: [Wien] A basic question on QTL-B

[Peter Blaha]

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_lmwith 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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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[Wien] A basic question on QTL-B

[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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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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