[Pw_forum] Restart problem in NEB calculation

Adrain Zhou adrainzhou at yahoo.com.cn
Sun Aug 29 12:04:40 CEST 2004


Dear all,
 
I am runing neb calculation.  Although I have set 
"startingpot='file', startingwfc='file', "  in the input file.
During the scf calculation of each image, NEB image configuration can be restarted. But it can't restart the potential and wavfunction files.   
Cannot read wfc file: not found
Cannot read pot/rho file: not found

I guess the code restart the pot and wav files from outdir.  But the wavfunction and pot file are located in the directory for each image.  Am I right? Has anyone met such a problem? How to solve it? Any suggestion and comments are highly appreciated.
 
Regards,
Adrain




---------------------------------
Do You Yahoo!?
150万曲MP3疯狂搜,带您闯入音乐殿堂
美女明星应有尽有,搜遍美图、艳图和酷图
1G就是1000兆,雅虎电邮自助扩容!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20040829/43a17caa/attachment.html>


More information about the users mailing list