[Wien] Plot sp bandstructure

2024-03-30 Thread harri...@sjtu.edu.cn
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

Re: [Wien] error in lapw1

2024-03-30 Thread 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

Re: [Wien] error in lapw1

2024-03-30 Thread 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

Re: [Wien] error in lapw1

2024-03-30 Thread Peter Blaha
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

[Wien] error in lapw1

2024-03-30 Thread 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