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Hi, Peter:
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<div class="">Thank you for your answer. This is very clear.</div>
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<div class="">Best,</div>
<div class="">Wenhao</div>
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<blockquote type="cite" class=""><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">QTL stands for charge (Q) of each atom (t) and decomposed according to </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">angular
momentum (l). This is done for each eigenvalue.</tt>
<pre style="font-family: courier, 'courier new', monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">In LAPW the wavefunction inside spheres is written as:</pre>
<pre style="font-family: courier, 'courier new', monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" class="">sum(lm) ( A_lm u_l + B_lm u-dot_l ) Y_lm with u-dot = du / dE
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<tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">The QTL are obviously = psi * psi, and thus comse from an A_lm^2 and </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">B_lm^2
term. </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">Since the B_lm u-dot term comes from a truncated tailor-series of the </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">E-dependent
radial wavefunction u_l(E,r) it is important that this term </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">is "small", otherwise your psi is either not very accurate (QTL-B </tt><tt style="margin: 0px; font-family: courier, 'courier new', monospace; font-size: 14px;" class="">warnings)
or even wrong (QTL-B stop with "ghostbands”).</tt></blockquote>
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<pre style="font-family: courier, 'courier new', monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Am 28.12.2015 um 05:44 schrieb Hu, Wenhao:
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<blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; color: rgb(160, 30, 30); border-left-width: 0.2em; border-left-style: solid; border-left-color: rgb(85, 85, 238); font-family: helvetica, arial, sans-serif; font-size: 14px;" class="">
<pre style="font-family: courier, 'courier new', monospace; font-size: 1em; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">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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<pre style="font-family: courier, 'courier new', monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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