Hi, For technical reasons, the mBJ method can not really be used for systems with vacuum. See this for more details: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03199.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09181.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13354.html
FT On Sunday 2018-09-09 21:51, mitra narimani wrote:
Date: Sun, 9 Sep 2018 21:51:54 From: mitra narimani <m.nariman...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] error in mBJ Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with 'CORE' - NSTOP= 362 positive eigenvalue for 4D Atom: 0 La1 'CORE' - Try to apply a potential shift in case.inc in lcore.error file and STOP in MINI, FORCES small in mini.error file Please help me to solve these errors. Best regard.
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