Thank you Professor Marks and Professor Blaha, A mentioned before I ran these two systems -- Graphene + M ABNiO4 -- but this time I ran them First without "-min" then with "-min" -- For Graphene + M it took many cycles, but it finally converged. The same for ABNiO4 but it took many more cycles, more than 500, fortunately it took 1 min each cycle This time the forces did nor oscillate.
Pablo ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <peter.bl...@tuwien.ac.at> A structure optimization of a magnetic structure with several TM atoms may take many iterations. You should probably start out with a normal runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?). Then inspect the forces. How large are they ? If they are larger than 5 mRy/bohr, it is probably worth to optimize the structure and you restart the runsp command using -min After a couple of cycles investigate :ENE and :FR both quantities should go down slowly, but expect jumps, etc. As I said before, it may take even a couple of 100 cycles in a bad case.
_______________________________________________ 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
