NPT MD

[yw zhang]

Hello，Everyone，

I am using cp2k to run ab inito NPT simulations with ensemble=NPT_F. I hope to change the length of three box lengths well fix the angles.

 

I read the document and notice there is a flag called VIRIAL.

For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis [Edit on GitHub]

Should I set VIRAL XYZ ？Or cp2k does not support such a function.

Best，

Yaowen