Anqi Zhang

2 Questions 6 Answers 0 Followers

Questions related from Anqi Zhang

How can I calculate a crystal structure as follows with VESTA(To be more specific, that is displaying some specific sites as "pie charts")?

And How can I calculate the volume of the wigner-seitz atomic cells in the specific sites?

27 April 2022 9,968 2 View

I am using WIEN2k to calculate magnetic moment of the Nd2Fe14B system.Why the calculation results can't reach convergence?

I have calculated the magnetic moment of Nd2Fe14B (P42/mnm ) with PBE successfully from wien2k 19.1. Then I substituted Ti、Cr、Mn、Co、Ni、Al in six crystallographically inequivalent Fe sites...

30 June 2021 4,871 12 View