Hi Tao, In my scf run with shifted kmesh, it also gives out P=-1708.63 kbar, Etot=-65.80769644 Ry. As for the stress (or pressure), I'm not clear whether this value is too large. In my opinion, the stress comes from that I just use the experimental lattice constant a=4.08Angstrom=7.71bohr and no volume optimization is done.
Because the band structure is as good as the result from wien2k, I think the pseudopotential file is just ok and the energy cutoff 25Ry also should be ok. About the k-mesh, I just calculated shifted 15x15x15 and shifted 30x30x30 (total 27000 kpoints should be enough, I think). But the results are similar, hence not good either. I don't know why. BTW: Mailing to the adress pw_forum at pwscf.org is just ok. Then the mail will appear in the mailing list. Best, Gui-Bin ? 2011/7/8 14:40, Tao Sun ??: > Hi Gui-Bin, > > Sorry about that... > > I just used your nscf file as an input to do a scf calculation. I got > a total energy of -65.80738250 Ry. The pressure I got is more than > -170 GPa, which is not right. Did you get the same value in your > shifted mesh scf? I hope it is not because I am running from a mac... > If the pressure is wrong, then maybe 25 Ry is a bit small for a > norm-conserved pseudopotential, or the unshift 15x15x15 mesh is not > dense enough. This is just my guess. It would be a bit surprising to > me if the problem is due to pseudo versus lapw, or there is a bug in > epsilon.x. > > Best > > Tao
