[Wien] Plot sp bandstructure
Dear all,In a spin polarized calculation, should i do both "x lapw1 -band -up" and "x lapw2 -band -dn" in spin up?Or just need to do "x lapw1 -band -up"?With regards!发自我的手机___ 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
Re: [Wien] error in lapw1
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" 收件人: "wien" 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 -hdoes 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.atWIEN2k: 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
Re: [Wien] error in lapw1
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" 收件人: "wien" 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 -hdoes 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.atWIEN2k: 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
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 -hdoes 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.atWIEN2k: 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] error in lapw1
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
