[Wien] 回复： error in exercise 6(MgO surface slab)

run_lapw发自我的手机 原始邮件 发件人： "Rubel, Oleg" 日期： 2024年4月9日周二 傍晚5:23收件人： A Mailing list for WIEN2k users 主题： Re: [Wien] error in exercise 6(MgO surface slab)At which step (command) does the segmentation fault occur?> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:> > Caution: External email.>

Re: [Wien] 回复： error in exercise 6(MgO surface slab)

At the moment you have to use init -prec 1     instead of 1n. After that, you can rerun x kgen     with 30  total points, which should lead to a 6 6 1 mesh. - I'm not aware of the other problem, but maybe Oleg Rubel knows more ... Am 08.04.2024 um 23:48 schrieb harri...@sjtu

[Wien] 回复： error in exercise 6(MgO surface slab)

Dear Prof.Blaha,It is on my home computer with wien2k_23.And there is another error existing when i do the scf of GaAs following the guide of "wien2k + w2wannier+wannier90".I can't use LDA for initialization, and it will lead an error in scf calculation. But I can use PBE and WC.They perform well.L