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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