[QE-users] Difference between pw.x and cp.x for relax, ve-relax calculation

[likejiang at ustb.edu.cn]

Dear QE-Users,

In QE 7.0, I noticed that the calculation choice for cp.x can also be
'relax', 'vc-relax', 'scf', and 'nscf' which are the key functions of pw.x.
But the other parameters in cp.x are far less than the pw.x, for instance,
it is known that K point cannot be set in cp.x.

Could anyone help to explain the difference between pw.x and cp.x for
'relax', 've-relax' calculation. 

Because I am trying to do some CPMD simulation which can only be done with
cp.x, I hope to use cp.x for 'relax' and 'vc-relax' calculation to keep the
consistence of parameters in the whole process.

Any comments or suggestions will be much appreciated.

All the best,
Kejiang

-------------------------------------------------
Dr. Kejiang Li
School of Metallurgical and Ecological Engineering,
University of Science and Technology Beijing
Xueyuan Rd., Haidian District, Beijing 100083, P. R. China
https://kejiangli.com/

 

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