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
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 com
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
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