First of all please remember: mBJ is just a potential,not an energy
functional. Total energies are "non-selfconsistently" calculated with a
PBE or LDA E-xc, using the mBJ potential.
It is not really recommended to use E-tot and mBJ.
Secondly: In certain cases of magnetic systems, it can happen that E-tot
as function of M has 2 minima and the unconstraint scf calculation
yields just accidentally one of the solutions, while FSM maps out the
complete behaviour.
However, starting with a solution close to the FSM-minimum, also the
runsp solution should probably end up at this solution.
Am 07.04.2017 um 05:44 schrieb Hyo-sun Jin:
Dear Wien2k users and developers,
Hello,
Recently, I have a problem in Wien2k.
The ground state of a magnetic system using GGA+mBJ method did not be
reproduced in GGA+mBJ with Fixed spin moment calculation.
It means lowest energy state occurs at another total magnetic moment.
How can I solve this problem?
Any comment will be very helpful for me.
thanks in advance, have a nice day :)
HS
_______________________________________________
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
