On Aug 4, 2010, at 4:41 , Guda Karthik wrote: > I am trying to relax an orthorhombic structure using vc-relax > (celldofree - xyz). I start with a structure which is at a Pressure > of -20.5 Kbar and at the end of the vc-relax I get a structure > which is at a pressure of -0.21 Kbar. Surprisingly, the structure > at pressure closer to zero is higher in energy than the original > structure by 8 * 10^-4 eV/formula unit. All the symmetry elements > have been conserved during relaxation and the initial and final > structures are the same. I am not able to make sense of this > result. I observe this inconsistency in my B2 structure as well. > Please help regarding this.
hard to help without input and output P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
