On Tue, 2014-11-11 at 14:26 -0500, Jia Chen wrote: > 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.
correct (almost: there are small but irreducible numerical differences due to slightly different treatments of pseudopotentials in the two codes) Paolo > > > > > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
