On Wed, 2014-11-26 at 15:58 +0000, Samin, Adib J. wrote: > I am trying to run a test simulation on the silicon unit cell using > vc-relax. When I run the simulation using "ibrav=2" the simulation > converges in 4 scf cycles. However, when I attempt to run the > simulation using "ibrav = 0" it doesn't converge in 18 scf cycles.
simplest explanation: the two structures are not the same P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
