Hello Omamuyovwi, You can just do a vc-relax for your structure then you will obtain appropriate cell_parameters.
I observe your mail always goes to my spam folder, I wouldn't know if others also receive them in spam folder. I'll advice you sign up with a different email, may be gmail, to ensure your mails aren't marked as spam. Regards, Isaiah On Fri, Sep 29, 2017 at 8:28 AM, Omamuyovwi Akemu <[email protected] > wrote: > Dear QE users, > > I apologize if the question seem trivial. I have searched the pw-forum > archive for a solution but did not get any. > > I want to set up the input of a BCC material using ibrav= 0 > When I set ibrav=3, the structure looks okay from xcrysden > &SYSTEM > ibrav = 3, > celldm(1) = 6.475745143, > nat = 1, > ntyp = 1, > > > But with ibav=0 and the CELL_PARAMETER card included, the structure looks > different (not BCC). > &SYSTEM > ibrav = 0, > celldm(1) = 6.475745143, > nat = 1, > ntyp = 1, > ..... > CELL_PARAMETERS > 0.500000 0.500000 0.500000 > -0.500000 0.500000 0.500000 > -0.500000 -0.500000 0.500000 > > > However, I noticed that with ibrav=0 and > CELL_PARAMETERS > 1.0 0.0 0.0 > 0.0 1.0 0.0 > 0.0 0.0 1.0 > using the vectors of a simple cubic material and ntyp =2 at atomic > postions 0,0,0 and 1/2,1/2,1/2, the structure is seen as BCC from xcrysden. > > I desire to use ibrav=0 and the lattice vectors of a BCC crystal. > I will sincerely appreciate any comment that can help me proceed with my > calculation. > > Thank you. > > Jolayemi Omamuyovwi RIta > Research Student > University of Benin > Nigeria. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria
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