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? _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
- [Pw_forum] how to do optimization with the lattice paramet... 朱林光
- Re: [Pw_forum] how to do optimization with the lattic... Ari P Seitsonen
