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.bl...@tuwien.ac.at>
收件人: "wien" <wien@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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