The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear ajlu@ustc.edu,

Please let me reiterate,
Kindly look into your log file, and let us know what ABINIT
complained  there (as "WARNINGS"). Especially, regarding "nstep 10"
(SCF cycle reached 10 or not ? If nstep is increased to, say, 50, what 
will happen ?)

Could you please peruse the Netiquette ?
(You could attach some extracted results ... in gzip form)

Regards,
Masayoshi

On 2006/05/23, at 12:28, ajlu@ustc.edu wrote:

> Thanks a lot. But I need furhter help yet.
>
> 1. I used TM psp download from website. It works well for silicon band 
> structure calculation with 2 atoms (primitive cell). So I think it's 
> okey to be used here.
>
> 2. I did not pay attention to the special point label in the 
> reciprocal lattice. Thanks for your suggestion. In fact, I care for 
> the Gamma point mainly, but the problem just occurs at this point.
>
> 3. 32 k points are calculated, and there are no warnings in the log 
> file. So, I can not find other useful clues to revise my input file.
>
> Thanks again.