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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de sikander Azam
<sikander.physi...@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
DOS-Bi.pdf
Description: DOS-Bi.pdf
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