> A = 10.117, > space_group = 206 > ATOMIC_POSITIONS crystal_sg > In1 0.250 0.250 0.250 > In2 0.467 0.000 0.255 > O1 0.391 0.154 0.382
bixbyite? In1 8b In2 24d x O1 x y z (in newer versions, O1 48f x y z) Replace x,y,z with whatever applies. Or, find the obvious error in your data (the code works also with your syntax, provided input positions are correct). > My output is giving symmetry which is not making any sense to me. I have > just pasted here initial outpu also it is giving 52 atom unit cell actually > it is 92 atom unitcell. 92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell -- 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
