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<div class="moz-cite-prefix">There is likely a problem with your
case.struct for the supercell. You need to send the struct file
for anyone to help, but you should try to figure out what might be
wrong with it first.<br>
<br>
You should check if the cause is the same as that described at:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007745.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007745.html</a><br>
<br>
On 9/24/2012 9:29 AM, ben amara imen wrote:<br>
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cite="mid:CACAZvnrZAC8RL=dG7MhW1FwJiQP2iLUtnuBNa5dEa3e3KRDLHQ@mail.gmail.com"
type="cite">
<div dir="ltr">Hello <br>
<br>
<br>
i'm working on supercell 2*2*1 , when i have executed the
lstart file , i have this error : <br>
<br>
<pre> SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
<b>invalid atomic configuration</b>
1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w
Can someone help me please ! and Thanks in advance !
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