[Pw_forum] how to perform a constraint calculation?

[Arles V. Gil Rebaza]

Dear Yu Hailin, try to use "vc-relax" calculation with the tag "cell_dofree
= z"

Best

Arles V. Gil Rebaza
Instituto de Física La Plata
Argentina

2015-01-07 8:07 GMT-03:00 于海林 <yuhailin_79 at 126.com>:

> Dear all
> I want to perform a constraint calculation for hexagonal GaN. The *a* and
> *b* lattice constants are constrainted, and the* c* lattice constant ,
> cell volume and atomic accordinate are relaxed.
> But I don't know how to set the [CONSTRAINTS] card. I wish to get your
> help. Thanks in advance!
>
> Best Regards!
> Yu Hailin
>
>
>
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