Dear Xiaochuan, I looked into this problem before. If memory serves me, the only difference between fully converged calculations with CP and PW is a shift of G=0 term in Ewald summation, which you can find at the beginning of output file.
Cheers Jia Chen On Tue, Nov 11, 2014 at 2:18 PM, xiaochuan Ge <[email protected]> wrote: > Dear all, > > Any one could please shortly summarize the difference between the scf > calculation in CP.x and in PW.x? It occurs to me that the total energy and > the absolute value of KS energy are different between them, and the energy > difference between KS orbitals are similar but still shows some deviation( > I have used the same etot_conv_thr for both calculation). If you could also > suggest me any link or documentation where this issue is addressed, it > would be great! Thank you very much in advance. > > =================== > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > =================== > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Jia Chen
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