[Pw_forum] how to do optimization with the lattice parameters in-plane being fixed

朱林光 zhulg12 at lzu.edu.cn
Mon Mar 13 03:26:04 CET 2017


Dear all qe users:
 Im a new user to qe,and i want to do some optimizations on tetragonal phase PbTiO3 with constraints in-plane to study the phase transition under different epitaxial  strain ,but i dont know how to do optimization with the lattice parameters in-plane being fixed and all atoms  the lattice parameter out-of-plane being relaxed in qe. Can anyone help me?



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