The ABINIT Users Mailing List ( CLOSED )

[jiangx3@rpi.edu]

Dear All,

I want to ask a question still about the optimization problem I had last
time(it can not converge even nstep was set to 200).Thank Pierre-Matthieu 
Anglade and PHUNG Manh Quan for the suggestion.

I only want to calculate one k-point but it is not converged, and I think 
maybe the input variables I chose are not correct because when I changed
the 1-kpoint to ngkpt= 12 12 1 and it can converge at step 38. 

However, to calculate so many k points needs much more time and I still
want to calculate 1 k-point. Does anyone have some suggestion about
1-kpoint input file which is attached. 

Thanks and Best regards,
Xueping Jiang

Attachment: for_one_kpoint.doc
Description: MS-Word document

Attachment: ngkpt_12_12_1.doc
Description: MS-Word document