[Wien] Incomplete DOS

[Gavin Abo]

If you can provide additional information, maybe someone can be of 
further assistance.


For example ...


Is this happening with WIEN2k 19.2, as one of the items in the 
"Nettiquette" list for the mailing list at [1] is "I am running wien 
version xxx"?


[1] http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/


Did you adjust case.int like in the post:


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011716.html


Did you rerun lapw1 like in the post:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07375.html


Have you investigated if NUME needs increased like in the posts:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06538.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13006.html

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011543.html


On 11/4/2020 4:55 PM, delamora wrote:
> Dear WIEN2k community,
> I am doing Al2O3 and the DOS stops at 7eV, in the gap
> In Al2O3.in1 I increased emax to 20.5 with no improvement
>
> K-VECTORS FROM UNIT:4   -9.0       20.5   74   emin / de (emax=Ef+de) 
> / nband
>
> Pablo
> --------------------
> Struct;
> Title
> R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c
> MODE OF CALC=RELA unit=ang
>   8.256217  8.256217 22.287439 90.000000 90.000000120.000000
> ATOM  -1: X=0.35100000 Y=0.35100000 Z=0.35100000
> ATOM  -2: X=0.94199999 Y=0.55800000 Z=0.25000000
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