I know that acell for Sr Ti O3 is 3*3.86 & its structure is cubic having space group 221 & ecut of this is 30 ha & kpt for this is 6 6 2 .
I want some other parameters such as rprim, occopt, optcell, ionmov, tolmxf, dilatmax, ecutsm, ixc, toldff, diemac, nband etc.
rprim of sr ti o3
Moderator: bguster
-
avinashdaga2009
- Posts: 4
- Joined: Sun Apr 04, 2010 10:34 am
- Location: Bikaner, Rajasthan, India