Hi, 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.
regards, -- Karthik Guda Graduate Student Materials Engineering Purdue University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/f8a26e76/attachment.htm
