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? Thanks a lot. Jiayu ------------------------------ ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------
