Re: [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 

On Sat, Feb 29, 2020, 06:14 姜若诗 > 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

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Ghost bands problem

[Laurence Marks]

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

On Sat, Feb 29, 2020, 06:14 姜若诗  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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=X7v9fc1xsE9osEBs30DtTP5WesuVPej8exW8TKrKjoo=muMqrXzDm76Ht0ynQRWLwZJysB7OgcIV7QRzvZ_m1iw=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=X7v9fc1xsE9osEBs30DtTP5WesuVPej8exW8TKrKjoo=hp-zj0LgVErSFGywVsaAIs5zPhOOTq5FtusjdlHbAtE=
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Ghost bands problem

[姜若诗]

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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html