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....@gmail.com
<mailto:ashwani....@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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