[CP2K-user] Some bugs existing in CP2K 2.6.2 to generate the conectivity file (***.psf)?

ning zhang ning.z... at gmail.com
Thu May 9 02:05:35 UTC 2019

Finally, I mannally edit the psf file. And now, the MD of FIST method with 
psf file successfully runs. 

在 2019年5月7日星期二 UTC+8下午3:14:43,ning zhang写道:
> Hi everyone,
> I am simulating the dynamics about the CaF-61H2O system using FIST method.
> I have attempted to generate the connectivity file (***.psf) by the CP2K.  
> I can successfully run the test input file (see the h2o-32-g3x3-mult.inp in 
> tests). However, it seems to have some bugs (see attachment) in the CP2K 
> when I modified the coordination values according to my case (other 
> parameters is same as those in h2o-32-g3x3-mult.inp). Anybody have some 
> experiences about this?
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