Could you please tell me how? For example for a 2*2 super cell of 2D-mos2 I have:
ibrav = 0, celldm(1) = 5.9735, CELL_PARAMETERS (alat= 5.97350000) 2.00 0.00 0.00 -1.00 1.73 0.00 0.00 0.00 5.00 ,but I wanna use ibrav=4. How these parameters should be changed? *--* *All the best,* *Ashkan Shekaari* *Plasma Physics Research Center, Science and Research Branch, * *I A U, 14778-93855 Tehran, Iran.* On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <[email protected]> wrote: > it is > > On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <[email protected]> > wrote: > >> Dear experts, >> >> Is it possible to make a super cell without setting ibrav=0 ? >> *--* >> *All the best,* >> *Ashkan Shekaari* >> *Plasma Physics Research Center, Science and Research Branch, * >> *I A U, 14778-93855 Tehran, Iran.* >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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