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 <[email protected]>
日期： 2024年4月9日周二 凌晨4:07
收件人： [email protected]
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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--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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