[Wien] L2-main-QTL-B-error

[Gavin Abo]

There can be differences between the new and old scheme of setrmt_lapw.  
To see what the differences are, try running setrmt_lapw for both the 
new and old scheme, then compare what the differences are.  For example, 
like in the post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08899.html

According to the WIEN2k updates webpage [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] under SRC of 
VERSION_12.1: 22.7.2012 for setrmt_lapw, it mentions that the new scheme 
has more element-specific RMT-settings and larger differences between 
atoms than the old scheme.

On 4/10/2018 6:01 AM, Ashwani Kumar wrote:
> I browsed through subscribers list for solution of the 
> "L2-main-qtl-B-error". Found threads on "L2-main-qtl-B-error". Atleast 
> i understood there is problem with the RMTs/L-value but how to correct 
> the same i am still not sure. Then "new scheme" used for lapw 
> initialization and then SCF executed successfully without any error. 
> Is there any difference between new scheme and old scheme of 
> init_lapw. ?.
>
> On Fri, Apr 6, 2018 at 9:13 PM, Ashwani Kumar <ashwani.ism at gmail.com 
> <mailto:ashwani.ism at gmail.com>> wrote:
>
>     Hi,
>        Aimed to calculate EFG of Hafnia (monoclinic). Got error
>     message "L2-main-QTL-B-Error". Please find the screenshots of
>     Case.in1 file for convenience.
>
>     thanks
>     A. Kumar
>

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