Re: [Wien] Why structural relaxation?

eliminate the wrong ones. > -- > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora < > delam...@unam.mx> > *Enviado:* lunes, 2 de mayo de 2016 11:00:56 a. m. > *Para:* A Mailing list

Re: [Wien] Why structural relaxation?

: lunes, 2 de mayo de 2016 11:00:56 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Why structural relaxation? 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

Re: [Wien] Why structural relaxation?

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