Hi,I tried the spin-polarized calculation by setting nspin to be 2 or 4 or
noncolin=.TRUE. ,but still got the imaginary result. Is there anything else can
handle this?
Thank you.
-----Original Message-----
From: [email protected] on behalf of Michael Mehl
Sent: Tue 3/23/2010 9:56 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] phonon dos of Fe
From which I infer that you are not doing a spin-polarized calculation
for iron -- the lowest energy structure for non-polarized iron is hcp,
with fcc right above it, and bcc significantly above that. For
non-polarized bcc Fe, C11 - C12 < 0, which implies imaginary phonon
frequencies at least near Gamma.
Turn on spin polarization and try it again.
Fang, Yuan wrote:
> Hey;
> Nowadays,I am calculating the phonon DOS of some elements.But I got some
> really strange result of Fe-bcc structure.I got some states with minus
> frequency. Attached is mu input file and output frequency file. Can someone
> help me find where the problem is.Thank you very much.
> Y Fang
>
>
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--
Michael J. Mehl
Naval Research Laboratory
Washington DC
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