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

[Peter Blaha]

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 harriron at sjtu.edu.cn:
> 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.
>
> Looking forward to your reply.
>
> With regards!
>
> Yuyang Xia
>
>
>
>
>
>
>
>
> 发自我的手机
>
>
> -------- 原始邮件 --------
> 发件人： Peter Blaha <peter.blaha at tuwien.ac.at>
> 日期： 2024年4月9日周二 凌晨4:07
> 收件人： wien at zeus.theochem.tuwien.ac.at
> 主 题： Re: [Wien] error in exercise 6(MgO surface slab)
>
>     Hi,
>
>     Where does this happen and with which version of WIEN2k.
>
>     It is on the workshop nodes or on your home computer with WIEN2k_23.
>
>     I'm aware of this problem and I think I fixed in on the workshop
>     nodes.
>     Of course it will still happen when using  WIEN2k_23 and only the
>     next
>     release will have fixed it.
>
>     Peter Blaha
>
>     Am 08.04.2024 um 16:43 schrieb 夏宇阳:
>     > Dear all,
>     > I am doing the latest exercise 6(MgO surface slab),and there is
>     a error when do "init_lapw -prec 1n"
>     >
>     > STOP KGEN ENDS
>     > NUMK: 1000
>     > basic k-mesh: 12, 12, 2 = 288,  kfactor = .10000000000000000000
>     >    NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1
>     for delta-K)
>     > At line 243 of file main.f (unit = 5, file = 'stdin')
>     > Fortran runtime error: Bad integer for item 1 in list input
>     >
>     > what should i do?
>     > Looking forward to your reply.
>     >
>     > With regards!
>     > _______________________________________________
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>     -- 
>     -----------------------------------------------------------------------
>     Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-158801165300
>     Email: peter.blaha at tuwien.ac.at
>     WWW: http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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