This is NOT the correct procedure !!!
after the save_lapw, you should do another init_mbj
And do NOT edit case.inm
Am 07.01.2017 um 06:39 schrieb Rajneesh Chaurasiya:
Dear All,
I want to optimize the double perovskite (A2BB'O6) system. So i used the
GGA exchange correlation function and its optimized well and also
calculate the properties. Since all we know that GGA generally
underestimate the band gap value for semiconductor so i used Mbj
exchange correlation to run the scf file again under the same standard
parameter such as RKmax=7, Lmax=10, E parameter=0.3 and follow the above
process gives below
init_mbj_lapw
run_lapw -i 1 -NI
save_lapw pbe
edit the file case.inm
run_lapw -i 100
after running few iteration its gives the QTL-B error
if some one have answer of this question please let me know..
Thank you all
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
