To add to that:
a) Sometimes, but not always, such errors can be resolved by updating to
the latest WIEN2k version and starting from a fresh directory (with only
the case.struct in it). You didn't mention, are you using the latest
WIEN2k 19.1? If not, as the WIEN2k 19.1 updates page states, Version
19.1 is a major update. Are you also using any or all of the WIEN2k
19.1 patches from the mailing list? A list that I have assembled is at [1].
b) General tips for resolving a ghostbands error like the one you have
below should be in section "12.1 Ghost bands" of the WIEN2k usersguide
(starting on page 246) [2].
c) I could be wrong, but I thought recalled calculations on structures
with Nd possibly being more challenging. You might have a look in the
mailing list archive for past posts on Nd, such as [3] and [4].
d) For some other tips that might help with the "semicore band-ranges
too large, ghostband" error, refer to [5].
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18345.html
[4]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18367.html
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10561.html
On 2/29/2020 6:44 AM, Laurence Marks wrote:
Without more information nobody can help you.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
On Sat, Feb 29, 2020, 06:14 姜若诗 <ruoshiji...@sjtu.edu.cn
<mailto:ruoshiji...@sjtu.edu.cn>> wrote:
Dear experts,
I got stuck on the problem when I do the supercell calculation of
heavy elements Nd.
The normal cell calculation is everything good, but it supercell
calculation, the ghost band showed up in lapw2.
-------------------------------error
message---------------------------
'LAPW2' - semicore band-ranges too large, ghostbands ?
-----------------------------------------------------------------------------
Do you know how to fix it ?
Looking forward to your reply. Thank you very much.
Best,
Jasmine
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