Dear Wien2k Users I am alloying a quaternery compound: replacing Cr with Br one by one. What I see is, the pristine compound is cubic with 225 SG. When I replace Cl by Br one by one then lattice parameters deviates from cubic to different structure. like a=b, c or a,b,c. SG also changes. During initialisation I accepted the new structure suggested by the w2web. Should I accept the suggested structure? As per my understanding from previous posts from mailing list we should accept the suggested structure which is with lower symmetry.
Is the change of lattice parameters is normal behaviour of material or I am doing any mistake? Sincerely Bhamu
_______________________________________________ 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