Jiayu Dai wrote: > Dear all users, > > When i performed the vc-relax calculation, i found the "unit-cell volume" in > the > output file is not the volume of the supercell i used. I also found it is the > same > in the SCF calculation. For example, in SCF calculation, my input lattice > ibrav =2 > (.ie., fcc), celldm(1)=10.6920, then the output parameters are: > > lattice parameter (a_0) = 10.6920 a.u. -------a > unit-cell volume = 305.5743 -------omega > > You can see omega is not the cubic of a. Then, how the volume "omega" in the > code > is calculated here? Is it included in the cell_base.f90 file? > omega is the volume of the unit cell which in FCC is not alat^3 but 1/4 of alat^3
stefano > Thanks a lot. > > Jiayu > > > > > ------------------------------ > ------------------------------------------- > Jiayu Dai > Department of Physics > National University of Defense Technology, > Changsha, 410073, P R China > ----------------------------------------- > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
