MD NVT run cost more time after running about 200 steps

[Matthias Krack]

Hi,

your Pb basis set and pseudopotential do not match. You are using a MOLOPT 
basis set for Pb which has been optimized for a Pb GTH-PBE-q4 (4 valence 
electrons) but you are using 14-electron PP GTH-PBE-q14 instead. This is 
most likely the major reason for the trouble. In addition, I would suggest 
a smaller MD time step than 1 fs (check the energy drift per atom).

Matthias

On Tuesday, 28 April 2015 17:41:46 UTC+2, jumi... at gmail.com wrote:
>
> Dear Matthias,
>        Thank you for suggestions, I check my job and there is no other 
> jobs in the same resource.  Is the  disorder geometry causing the problem?  
>
> 在 2015年4月28日星期二 UTC+8下午10:54:22，jumi... at gmail.com写道：
>>
>> Dear cp2k users and developers,
>>          I run MD with NVT by cp2k. However, after run about hundreds 
>> steps, it cost more time by every electronic steps. Anyone have the similar 
>> problem. I attach my input and output files. 
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150428/018b87c6/attachment.htm>