The ABINIT Users Mailing List ( CLOSED )

[Marek Veithen <Marek.Veithen@ulg.ac.be>]

hu010@sina.com.cn wrote:

Dear sir,

During the d/dk calculation there is a warning in the main output file which is " Localization tensor in reciprocal space incomplete, transformation to cartesian coordinates may be wrong."

How could I avoid this warning ? Does this warning affect results?  Who could please give me some information about the localization tensor.

Best regards,
hu

Dear Hu,

as far as I know, this problem occurs because the inputvariable getddk is not declared
correctly. To compute the localization tensor, ABINIT needs the ddk wavefunctions.
If you want the code to read these wavefunctions correctly, you must declare getddk the number of the current dataset (see also the comments about getddk in list of input variables on the ABINIT web page).
For example, if you compute the ddk-perturbation in the third dataset, you must declare

getddk3   3

in your input file.

Try to check this point.
If it does not solve your problem, you can send my a copy of your input and
output file. I will have a look at them.

Let me mention a few other points that might be useful for you (even if they are not
related with your problem):
- An other useful variable related with the localization tensor is prtbbb
- If you are using a version of ABINIT prior to 4.1.1, it is mandatory to decalre nband
   the number of occupied bands.

Best regards,

Marek
 
 

-- 
Marek VEITHEN
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.12
Fax   : ++(32) (0)4-366.29.90
E-mail: Marek.Veithen@ulg.ac.be