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

[Rubel, Oleg]

Dear Yuyang,

I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself.

Thank you
Oleg

> On Apr 8, 2024, at 11:48 PM, harriron at sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> 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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> > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> -- 
> -----------------------------------------------------------------------
> 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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