On Wed, 2009-02-04 at 11:23 +0000, hania djani-ait aissa wrote: > Dear all, > thank you for your quick reply, the structure should look as stacked > multilayers of Bi2O2 slabs and perovskites ones along a-axis. i will > use the latest version of Xcrysden and check if the problem still > persist. here my total input file:
Based on your input, I just checked that the new xcrysden version uses the lattice for ibrav=13 as specified in the pwscf documentation for ibrav13, i.e.: celldm(1)=a, celldm(2)=b/a, celldm(3)=c/a, celldm(4)=cos(ab) v1 = ( a/2, 0, -c/2), v2 = (b*cos(gamma), b*sin(gamma), 0), v3 = ( a/2, 0, c/2), where gamma is the angle between axis a and b There is indeed some problem in your structure: some Bi and O atoms are too close (only 1.1 Angs). Please check the coordinates of atoms 5, 6, 7 and 8 (in particular the two oxygens). Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
