On 02/19/2018 07:27 PM, [email protected] wrote: > in the scf. It's good to know if this is more possible to work as ph.x > takes about 4 days.
No point in doing all the calculation again.. just use the coordinates of the points for god's sake. With ibrav=4, Gamma is 0,0,0, X is 1/2,0,0, and M is 1/3,1/3,0; I'm not sure for your lattice, but you can check online, like here: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list You can run matdyn as many times as you wish, it only takes a second. Or you can even edit the force constant file and change the first line to specify ibrav 6 instead of 0 (and remove the 3 following lines which are the unit cell axes) In any case, it will take less then 4 days and you will learn something in the process. hth > > > Eleni > > > > Quoting Lorenzo Paulatto <[email protected]>: > >> On 02/19/2018 03:14 PM, Saif Ullah wrote: >>> Dear Eleni, >>> >>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false. >>> q_in_cryst_coord=.true. >>> >> Neither of these two bits of advice is correct: >> >> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as >> well as long as you specify the point coordinates >> 2. there is no specific reason to use crystal coordinates with ibrav=0, >> you can, as usual, but by no mean you "need to" >> >> >> kind regards >> >> >> -- >> Lorenzo Paulatto - Paris >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
