[Wien] Why structural relaxation?

[delamora]

Sometimes the change of parameters do not affect the electronic structure results, for example in Fe I suppose that small changes in parameters will affect little, but there are other cases that these small changes have a large effect, for example;

Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if you calculate the cubic structure DOS increases substantially at Ef

                Pablo

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de sikander Azam <sikander.physicst at gmail.com>
Enviado: lunes, 2 de mayo de 2016 08:32:27 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Why structural relaxation?

Dear All
Why the structural relaxation is important and what will be its effect on the calculations.
Thanks in advance.
Regards
Azam
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