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:
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
On Fri, Apr 6, 2018 at 9:13 PM, Ashwani Kumar <ashwani....@gmail.com
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.
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