Dear Dr. Blaha, i would like to emphasize inaccuracy in Table 4.4 in Wien2k user's guide (usersguide.pdf, P.39). Bravais matrix for P lattice is written as: [a*sin(gamma),a*cos(gamma),0], [0,b,0], [0,0,c]. In fact it should be written as: [a*sin(gamma)*sin(beta),a*cos(gamma)*sin(beta),a*cos(beta)], [0,b*sin(alpha),b*cos(alpha)], [0,0,c]. In order to justify the correction it is enough to look at source of SCR_nn/dirlat.f
-- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091021/5fc16a52/attachment.htm>