Dear All, According to Paolo if ibrav=0, the length of the first lattice vector is the lattice parameter. Thus we may set Celldm(1)=0.
What if I decide not to include the Celldm(1) variable in my input data when I choose to set ibrav=0, will it affect my calculation? Secondly, I noticed in one of my test calculation that when I set ibrav= 0 and then make Celldm(1) =0 or do not include the Celldm (1) variable in my input data, the total energy in the SCF calculation seem not to change. Pls can anyone explain why?? I will really appreciate any response. Rita. University of Benin, Nigeria. Sent from Yahoo Mail on Android -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140125/9356a8cb/attachment.html
