please can someone help me on what other parameters obtained when an alloy is been relaxed? i know that the atomic position can be obtain by relaxation but what else? if one want to get the lattics parameter of an alloy that those not exist or have an experimental value and also to fine the K point of the alloy. please help needed. have gone through some of the lectures on QE and the examples.
UTO TIMOTHY PhD student UI _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
