HiI think it is good enough with nearly 1% error.
Regards
David
On Tuesday, December 25, 2018, 7:06:01 AM GMT+3:30, Gui Wei
<201707021...@cqu.edu.cn> wrote:
Hi, When optimizing the lattice constant of bcc Fe,the result is a=2.830A，
which is in disagreement with experimentally
Hi, Dear Gui Wei,
Using the PBE functional, the lattice constant of bcc Fe is supposed to be smaller than experimental value.Please take a look at https://molmod.ugent.be/deltacodesdft. Wien2K gives 2.831 A. PSlib and GBRV give some value around 2.834.And, PBE
cutoff might be too small for a reliable computation of the stress.
other than that I see no big issue in your input
stefano
On 25/12/18 04:35, Gui Wei wrote:
Hi,
When optimizing the lattice constant of bcc Fe,the result is a=2.830A，
which is in disagreement with experimentally derived
