Or, what other quantities or namelists should be used? *--* *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 3:32 PM, ashkan shekaari <[email protected]> wrote: > 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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