Dear Paolo Giannozzi:
Thank you very much for your correction:)
I couldn't imagine the physical meaning of imaginary part. I hope I can
understand it after reading the paper (PRB62,3735).
On Thu, Apr 7, 2011 at 4:35 PM, Paolo Giannozzi wrote:
>
> On Apr 7, 2011, at 9:40 , xirainbow wrote:
>
> >
Dear M. Abbasnejad:
Trying to calculate the born effective charges of my case, the obtained
> diagonalized principal values of effective charge tensor have imaginary
> part.
Is the ?diagonalized principal values? is calculated by yourself , or it is
written in the output file?
If it is the
Thanks for your reply.
I am working on one of the orthorhombic structures of TiO2.
and it is the first time I have faced this problem.
Yours,
M. Abbasnejad
University of Tehran
On Thu, Apr 7, 2011 at 12:04 PM, Stefano de Gironcoli wrote:
> what is your system ?
> born effective charges are
Dear all,
Trying to calculate the born effective charges of my case, the obtained
diagonalized principal values of effective charge tensor have imaginary
part.
The system has been relaxed carefully using Perdew-Zunger ultrasoft
psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ
On Apr 7, 2011, at 9:40 , xirainbow wrote:
> Based on the definition of Born effective charge, it is a "real
> symmetric matrix?.
real, but not symmetric, in general
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
by searching google "non symmetric born effective charge" I found the
following reference to a pw_forum previous entry
http://www.democritos.it/pipermail/pw_forum/2006-January/003511.html
that may be of interest.
There is also a reference to a paper Cockayne-Burton PRB 62, 3735 (2000)
on CaTiO3
what is your system ?
born effective charges are not necessarily hermitian although very often
they are.
stefano
On 04/07/2011 09:28 AM, mohaddeseh abbasnejad wrote:
> Dear all,
>
> Trying to calculate the born effective charges of my case, the obtained
> diagonalized principal values of
Dear Andrea,
I think you are right. Now I have checked it on another computer and it is
working properly. and actually there is any problem with the input files.
As you have mentioned, I think there might be some problems with the system.
Thank you very much for your comment.
Yours,
M.
On Wed, 2009-12-02 at 22:53 +0330, mohaddeseh abbasnejad wrote:
> Dear Prof. Baroni,
>
> You are completely right.
> Here are the input files for Phonon calculation as an attachment.
> Yours,
> M. Abbasnejad
>
>
Which version of QE are you using? I am not able to reproduce your
problem on my
Dear Prof. Baroni,
You are completely right.
Here are the input files for Phonon calculation as an attachment.
Yours,
M. Abbasnejad
On Wed, Dec 2, 2009 at 10:18 PM, Stefano Baroni wrote:
> How can we know if you do not provide any details on your input files? SB
>
> On Dec 2, 2009, at
How can we know if you do not provide any details on your input files? SB
On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad wrote:
> Hi,
>
> Trying to calculate the born effective charges of my case, I get NAN. The
> structure has been relaxed carefully.
> What may cause the problem?
> Thanks
eseh abbasnejad wrote:
> From: mohaddeseh abbasnejad
> Subject: Re: [Pw_forum] Born effective charge
> To: "PWSCF Forum"
> Date: Wednesday, December 2, 2009, 10:23 PM
> Dear Prof. Baroni,
> ?
> You are completely right.
> Here are the input files for Phonon c
Hi,
Trying to calculate the born effective charges of my case, I get NAN. The
structure has been relaxed carefully.
What may cause the problem?
Thanks for any comment.
Yours,
M. Abbasnejad
University of Tehran
--
-
Mohaddeseh Abbasnejad,
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