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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > 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: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html