Thanks, Prof Blaha for the clarification.
Fhokrul
From: Wien on behalf of Peter Blaha
Sent: Monday, July 15, 2019 12:31 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] lapwdm error for non-magnetic calculation with SOC
lapwdm can only be used in a s
lapwdm can only be used in a spin-polarized calculation.
Therefore your errors.
However, it is of course possible to "cheat" and copy the
non-spinpolarized files to the spin-polarized ones.
Thus I suppose it is ok.
On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote:
Hi Prof. Blaha and Wien2k users
Hi Prof. Blaha and Wien2k users,
I am trying to run lapwdm to calculate the surface spin components of Bi2Se3
doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with
the error:
forrtl: severe (24): end-of-file during read, unit 19, file
/lunarc/nobackup/users/eishfh/WIE
Dear Blaha,
Thank you very much for your detailed reply.
Bests!
ke
> -原始邮件-
> 发件人: "Peter Blaha"
> 发送时间: 2019-07-15 15:46:15 (星期一)
> 收件人: wien@zeus.theochem.tuwien.ac.at
> 抄送:
> 主题: Re: [Wien] 1s core state energy level reversal
>
> No, this is NOT a numerical error, but correct phys
No, this is NOT a numerical error, but correct physics.
The deep core states (1s,2s) have an opposite spin-polarization to the
3d magnetic moment.
This is even true for bcc Fe and is also known from Mössbauer
spectroscopy, where the NEGATIVE hyperfine field at the nucleus is
usually proportion
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