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" <[email protected]> To: "Quantum Espresso users Forum" <[email protected]> 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:[email protected] | [email protected] ] > 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 _______________________________________________ Quantum ESPRESSO is supported by MaX ( [ http://www.max-centre.eu/quantum-espresso | www.max-centre.eu/quantum-espresso ] ) users mailing list [ mailto:[email protected] | [email protected] ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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