[QE-users] vc-relax

[Sabike Ghasemi]

thank you very much for your answer, i try it.but i set cell_dofree='2Dxy' , because i need to fix cell parameter. in z direct. 

From: "Giovani Rech" <gio.pi.rech at gmail.com> 
To: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
Sent: Friday, May 24, 2019 3:51:59 PM 
Subject: Re: [QE-users] vc-relax 

Hi Sabike, 
Try using cell_dofree = 'ibrav' in your input file. You can find the explanation of this option in the [ https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1023 | pw.x input description ] . 

Giovani Rech, 
Universidade de Caxias do Sul 
Caxias do Sul, Brazil 

On Fri, May 24, 2019 at 7:22 AM Sabike Ghasemi < [ mailto:s.ghasemi at du.ac.ir | s.ghasemi at du.ac.ir ] > wrote: 



hi all, 
I did vc-relax for a tetragonal crystal structure, after diong it, structure convert to orthorhombic. do it is correct? 
i expect stucture be tetragonal after vcrelax. 




phd student,damghan university,iran 
sabike ghasemi 
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