The ABINIT Users Mailing List ( CLOSED )

["Zhang, Waigen" <wg.zhang@okstate.edu>]

Dear Dr.Ghosez,
It's so kind of you to give me this information.I tried to change the K point 
grid and
kshift...,but the error ramains and the calculation cann't go on.I really 
appreciate
if you can let me continue my calculation.
Thanks a lot,

Zhang,Waigen


-----Original Message-----
From: Philippe Ghosez [mailto:Philippe.Ghosez@ulg.ac.be]
Sent: Thu 3/29/2007 7:37 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] An error when calculating non-linear properties
 
Dear Waigen,

it is not possible to check from the input you provided but the message 
you report
seems similar to something we got already and was related to a problem 
in the
choice of the successive shells of k-points to be considered when 
evaluating the
ddk on a regular grid following the method of Marzari and Vanderbilt.

As a first attempt you can try to solve the problem by changing 
slightly the grid of
k-points you are using (shift it differently, modify slightly the 
number of k-points)
.
If it is not working, then it will require to adjust the subroutine by 
hands! Patrick from
my group already had a similar problem and might eventually try to  
help you if it is
not working.

Good luck.

Philippe.

On 29 Mar 2007, at 06:26, Zhang, Waigen wrote:

> Dear all,
>  I am getting an error when calculating raman-tensor.The calculation 
> stopped
>  at the beginning of 3DTE calculation.The error message in output 
> files is
>
>  'getshell : BUG -
>   There is a problem with the finite difference expression of the ddk
>    Action : contact ABINIT group.'
>
>  The attachment is the input file in case it may help fix this problem.
>
>  Thanks a lot
>
>  Zhang
> <raman.in>
--------------------------------------------------
Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.36.29
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
--------------------------------------------------

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