The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ).
In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In
WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script.
The updates page [1] shows that init_mbj_lapw was updated in WIEN2k
16.1. Thus, it is recommended to upgrade your WIEN2k version to 16.1.
If you upgrade, in the WIEN2k 16.1 usersguide [2], the keywords for
indxc are given under section 7.1.3 on page 111, and the use of
init_mbj_lapw is described under section "4.5.10 modified Becke-Johnson
potential (mBJ) for band gaps" on page 56. If not, refer to the WIEN2k
14.2 usersguide in your SRC folder and look for the corresponding
information.
[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 1/26/2017 2:26 AM, GM RAI wrote:
Dear Wien2k user
In Wien2k version 11, while applying mBJ method, during SCF.in0, we
usually replace TOT 5 or 28 by 11. But here in the case of 14.2
version we are unable to locate 5 or 28.
Kindly help, it would be a great help.
--
Dr. G. Murtaza
Assistant Professor
Centre for Advanced Studies in Physics, 1-Church road
G.C University, Lahore, Pakistan.
Mobile# +92-3214263536
Office# +92(42)99210938, Ext. 120
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