[Pw_forum] vc-relax problem when calculate lattice parameters

[Wang Di]

Dear MOHNISH

First, thank you very much for your advices. The initial crystal structure
were referenced to the experimental value. Using the vc-relax calculation is
to find the structure with minimum energy for Raman frequencies calculation.
Beside the change of the initial lattice parameter and atom position, is
there another means to solve the case such as changing some threshold value?

Best regards
Wang


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*Wang Di**
The Crystal Lab,*
*AnHui Institute of Optics and Fine Mechanics, ***
*Chinese Academy of Sciences,**
No350. , Shushanhu Road, Hefei, 230031, China**,
E-mail: didi5158 @gmail.ocm** ,*
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