Dear all, i generate a virtual crystal pseudopotential of N and O (named virtual-NO.UPF) and I want do dope the SrRuO3 system by using this mixing pseudopotential, but how to modify the input file especially the ATOMIC_SPECIES and ATOMIC_POSITIONS?
the primitive input file of ATOMIC_SPECIES and ATOMIC_POSITIONS of SrRuO3 Sr 87.62 Sr.pbe-sp-van.UPF Ru 101.07 Ru.pbe-n-van.UPF O 15.9994 O.pbe-van_ak.UPF how to modify this line? ATOMIC_POSITIONS {crystal} Sr 0.000000000 0.000000000 0.0 Ru 0.500000000 0.500000000 0.5 O 0.500000000 0.000000000 0.5 should i modify these positions or replace the O positions in some way? O 0.000000000 0.500000000 0.5 O 0.500000000 0.500000000 0.0 -- ---- Yue-Wen Fang -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120824/f7e814d2/attachment.htm