> 12 Nov 2017, 1:34 +04:00 fatima DFT <fatimad...@gmail.com>: >>These > >> are my results after a very tight optimization process but still differ > >> from the tutorial and I could not arrived in the vicinity for C11 and C12 > >>initialize with -red 5 rkmax 8 gmax 18 numk 4000 -vxc 5 > >> c44= 0.010365 a.u. or 152.473 GPa # from tutorial it is: > >>150.882 > >> c11= 0.015957 a.u. or 234.741 GPa # from tutorial it is: > >>329.088 GPa > >> c12= 0.009756 a.u. or 143.510 GPa # from tutorial it is: > >>93.114 GPa
Was tutorial done with vxc 5? This is a potential, if I am not mistaking. I think, when lattice parameters are considered, the 13 option GGA is better. And LDA better describes magnetic values. But if tutorial was for LDA then the reason should be found, yes. Best wishes, Lyudmila _______________________________________________ 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
