I haven't noticed any replies to this message. I can't help with what QE does or does not do. However, there are some important points to understand about MgB2. Most of the coupling arises from 8% of the phonon BZ, and on top of that, only from 2 of the 9 phonon branches. The important Fermi surfaces are small, so k-point sampling must be very good. Then, phonon q-point sampling must be relatively high quality also. The safe way is to perform convergence tests.
Warren E. Pickett Distinguished Professor of Physics Department of Physics University of California Davis Davis CA 95616, USA Cell: 530-220-2138 On Mon, Jul 9, 2018 at 12:18 AM, Mohammad Moaddeli < [email protected]> wrote: > > Dear all, > > I used lambda.x to calculate Tc for MgB2, as it explained in the > PHonon/.../example03, but I am confused about the results of Tc (less than > experimental reports). Input files are attached. > > Please, can somebody help me to find out the problem? > > Thanks, > > M Moaddeli, PhD > Pasargad HEI, Shiraz, Iran > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
