My hypothesis: option "angstrom" to CELL_PARAMETER is relatively recent. Older versions of xcrysden might not know about it
Paolo On Sat, Jun 27, 2015 at 2:34 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Leong, > > If I am not horribly wrong, indeed 15/20/35 Ångströms are indeed used; > the values in the output of pw.x are just always in units of Bohr radii. > Would this explain your observation? > > Another option would be to define > > ibrav = 8 > a = 15 > b = 20 > c = 25 > > as the values of 'a', 'b' and 'c' are always in Ångströms. I tried with QE > 5.1.2 and no matter which input I used, indeed the values are taken and > used as Å. What do you mean with "all the value that I defined...", where > do you see Bohr in XCrysDen? > > Hopefully this clarified something. :) > > Greetings from Sunny Montrouge, > > apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Sat, 27 Jun 2015, Leong Jun Xing wrote: > > Dear all >> >> I am currently dealing with molecule in relax calculations. I choose >> ibrav = >> 0 and define the cell parameters by myself. Is that impossible to define >> the >> cell parameter in angstrom? I try to define my cell parameter as below: >> CELL_PARAMETERS angstrom >> 15.000 0.000 0.000 >> 0.000 20.000 0.000 >> 0.000 0.000 25.000 >> However, all the value that I defined is shown in bohr in xcrysden. Wish >> to >> receive your reply soon. >> >> >> Thank you >> >> >> Regards >> Leong >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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