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___
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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
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
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
Dear all,
there is a error when i do lapw1.
it said:
'INILPW' - can't open unit: 18
'INILPW' -filename: 001relaxed.vsp
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