[Wien] Ghost bands problem

[Gavin Abo]

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 <ruoshijiang at sjtu.edu.cn 
> <mailto:ruoshijiang at 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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