On 07/29/2011 11:29 AM, krishna Mohan Grangadhran Prasanna wrote:
Dear Marcos, and Hongyi
Thank you very much for your helps. Here are some additional infos:
*
*
*1]* I used O2 flags for compiling Siesta (siesta-3.0-rc2).
*2] *I removed the white spaces in myFDFpart.fdf, but it couldn’t help
me!
The advice I given to you is based the fact that the GDIS ( svn version
) cann't read your fdf files correctly unless I revise the fdf according
to the things I told you. In fact, this advice just my guess as I've
told in the last post.
I also think that the file was successfully read by Siesta to start
SCF, that’s why I got the CG=0 step.
*3] *I replace CG to FIRE, and it worked! (which used my attached
versions of files)
Where is the file, I cann't find it.
eventhough it didnt give the desired constraint
optimization!
*4] *When I removed the /constraint block/, the CG worked for my
original files. There were NO <NaN> error messages...
You can check all my files posted to you in order to compare with the
matter you encountered. Wish you can find some hints and if so, please
let me know ;-)
Regards
Anyway, Hongyi, can you sent me your edited *myFDFpart.fdf* file to
gpkmohan<at>postech.ac.kr ? If so, I can make a close examination...
Thanks in advance
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
