[Wien] error in lapw1

[Peter Blaha]

x lapw1 -h

Am 30.03.2024 um 16:08 schrieb 夏宇阳:
> 
> Dear prof.Blaha,
> Thank you very much ,sir.
> i forget it is a spin-polarized calculation.
> But when i use "lapw1 -h", it doesnt give me help information,but creates a blank "-h" and "fort.12" file for me. is there anything wrong?
> With regards
> ----- 原始邮件 -----
> 发件人: "Peter Blaha" <peter.blaha at tuwien.ac.at>
> 收件人: "wien" <wien at zeus.theochem.tuwien.ac.at>
> 发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
> 主题: Re: [Wien] error in lapw1
> 
> It is missing the spherical potential, case.vsp
> 
> Why ??  We don't know what you have done before.
> 
> Did you run the scf cycle before ??
> 
> Is this a spin-polarized calculation ? Then you need to add -up or -dn
> switches.
> 
> PS:   x lapw1 -h    does not harm. All our scripts have a  -h  (help)
> switch which just gives you some information.
> 
> Am 30.03.2024 um 15:36 schrieb 夏宇阳:
>> Dear all,
>> there is a error when i do lapw1.
>> it said:
>> 'INILPW' - can't open unit:  18
>>    'INILPW' -        filename: 001relaxed.vsp
>>    'INILPW' -          status: old          form: formatted
>>    'LAPW1' - INILPW aborted unsuccessfully.
>> i think maybe the reason i wrongly used "lapw1 -h" to get help
>> what should i do now?
>> with regards
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> 

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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