The ABINIT Users Mailing List ( CLOSED )

[Philippe Ghosez <Philippe.Ghosez@ulg.ac.be>]

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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