MD NVT run cost more time after running about 200 steps
matthia... at psi.ch
Tue Apr 28 18:01:08 CEST 2015
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).
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.
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