Hard to say, since you do not provide your input file but just a few lines (which run without any error when inserted in another job)
Paolo On Wed, May 25, 2016 at 5:51 PM, ashkan shekaari <[email protected]> wrote: > Dear Paolo, > > I got the right input for super cell: > > &system > ibrav = 4, > a = 6.3220, > b = 6.3220, > c = 15.70, > cosAB=-0.5, > cosAC=0.0, > cosBC=0.0, > > but I have an error as below: > > task # 1 > from input : error # 1 > do not specify both celldm and a,b,c! > > This is while I have not used celldm. Is anything wrong with the input > file? > > > > > *--* > *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 3:38 PM, ashkan shekaari <[email protected]> > wrote: > >> 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 >>>> >>> >>> >> > > _______________________________________________ > 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
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