Dear list-users, I'm running variable cell optimization (CG). Contrary to the description in the manual, I found that if I want to apply uniaxial compressive stress in zz (001) direction, I must set MD.TargetStress as below:
%block MD.TargetStress 0.0 0.0 1.0 0.0 0.0 0.0 %endblock MD.TargetStress in order to get correct compression. Otherwise, replacing 1.0 with -1.0 as suggested in the manual, I can only get effect of expansion, the length along zz direction becomes longer and longer. BTW, I always set MD.TargetPressure as a positive number. Any ideas? Merry Christmas to every one! Huiqun Zhou
