[Pw_forum] PbTiO3 Tetragonal phase optimization problem

朱林光 zhulg12 at lzu.edu.cn
Sun Jan 8 11:48:14 CET 2017


I am a new qe user,and i have a problem about the PbTiO3 Tetragonal phase optimization using vc-relax, the output result is much less than the accurate one,i dont know how to do such optimization about tetragonal,can you give me some advice,i really appreciate it.





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