Thanks very much for this important information. Best regards, Feng
>See this note in file Doc/release-notes: > > * Some constants in the definition of PBE functionals were truncated to > 6 significant digits. While not a bug, this could lead to tiny differences > with respect to previous results and other XC implementations (r13592) > >More explicitly: some constants that previously were truncated to 6 digits, are now defined with full precision. This removes minor numerical discrepancies with the results obtained using libxc. > >Paolo >On Thu, Dec 21, 2017 at 3:11 AM, WF <kalamaill...@gmail.com> wrote: >> Dear all, >> >> In tests a normal DFT calculations with Si, I noticed that QE 6.0 and >> 6.1 gives exactly same total energy with 6.0 and 6.1 (-15.75190880 >> Ry), but with QE 6.2.1, the total energy is -15.75191309Ry. I tested >> this on two different machines with different compilers, the results >> are the same across all of them (at least to last digit). I did some >> tests on larger systems also and found even larger difference. This >> 1e-5 Ry order of difference is not negligible. Is there anything >> introduced in 6.2 leads to this difference? Thanks very much. >> >> >> >> Best regards, >> >> Feng >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > >-- >Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171221/7c532d75/attachment -0001.html -------------------------------------------------- Dr. Feng Wu Postdoctoral researcher Department of Chemistry and Biochemistry University of California, Santa Cruz Phone: 831-459-2874 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum