[Pw_forum] how to perform a constraint calculation?

[于海林]

Dear Giuseppe Mattioli, Dear Arles V. Gil Rebaza,
Thank you very much!


Best Rgards!


Yu Hailin


College of Physics & Electronic Enginerring,
Changshu Institute of Technology
China








在 2015-01-07 19:48:35，"Giuseppe Mattioli" <giuseppe.mattioli at ism.cnr.it> 写道：
>
>Dear Yu Hailin
>Please remember always to sign your posts also with your scientific  
>affiliation.
>Look for the cell_dofree variable in the pw.x manual. A vc-relax  
>calculation with cell_dofree='z' should accomplish the task.
>HTH
>Giuseppe
>
>Giuseppe Mattioli
>ISM-CNR
>Italy
>
>Quoting 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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