[Pw_forum] improper symmetry analysis
kyin.cn at gmail.com
Wed Apr 22 09:33:32 CEST 2009
Thank you, Paolo.
I have read 17.22 and 17.24 sections of user guide. I think the problem of
my calculations arises from "they contain a fractional translation that is
incompatible with the FFT grid" since they change in unit cell volume. As a
consquence, they do have different number of k points.
[kyin at geohpclab results]$ grep 'number of k points=' *.out
temp-1.out: number of k points= 16
temp-2.out: number of k points= 16
temp-3.out: number of k points= 16
temp-4.out: number of k points= 32
temp-5.out: number of k points= 32
temp-6.out: number of k points= 32
temp-7.out: number of k points= 32
temp-8.out: number of k points= 16
temp-9.out: number of k points= 16
I think this missing of symmetries will not affect calculation of groud
state energy. But if I use this scf calculation results to do phonon
calculations, can I get correct phonon band assignment?
School of Earth Sciences and Engineering
502 Geological Laboratory Building
22 Hankou Road
email: kyin.cn at gmail.com
----- Original Message -----
From: "Paolo Giannozzi" <giannozz at democritos.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Wednesday, April 22, 2009 2:46 PM
Subject: Re: [Pw_forum] improper symmetry analysis
> On Apr 22, 2009, at 8:33 , Kun Yin wrote:
>> I don't know how to fix this "improper symmetry analysis" problem.
>> Can you help me?
> item 1.22 of the Troubleshooting section of the user guide
> Paolo Giannozzi, Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
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