Dear all, I am currently using SIESTA to apply biaxial strain to a MoS2 sheet. So far, by reading the SIESTA manual, I had the notion that for applying a biaxial strain, firstly, I should adopt the conjugate gradient scheme and strain the lattice vectors and then let the atoms relax while constraining the lattice vectors, i.e., "MD.VariableCell=False".
While I was searching the web to get certain about my approach, I came to see a post located at: https://www.mail-archive.com/[email protected]/msg06637.html which described how to strain a structure with SIESTA. According to this post, my idea is not sufficient and I should continue my "MD.VariableCell=False" run with a "MD.VariableCell=True" run in which the MD.TargetPressure and MD.TargetStress values are set from the output of "MD.VariableCell=False" run. Any comments regarding the degree of validity of these approaches are quite welcome. In my opinion, the "MD.VariableCell=True" run is not necessary but provides a good way of checking the results obtained with "MD.VariableCell=False". Bests, Mohammad,
