--- On Thu, 5/12/11, akshu hans <[email protected]> wrote:
From: akshu hans <[email protected]> Subject: [SIESTA-L] Posible SPAM: bulk modulus for hexagonal cell To: [email protected] Date: Thursday, May 12, 2011, 1:31 AM dear siesta users i need to calculate the bulk modulus in order to test the pseudopotential for technetium. Tc is found in hexagonal structure, so along with varying the lattice constant, do i need to change 'c' as well? is it enough to use md.variable cell? how will i know that cell geometry remains hexagonal? should i fix the atomic positions? Is it all right if i test the pseudo for fcc structure instead and compare the results with available theoretical results.
