[Wien] Correction for Table 4.4 in the user's guide (usersguide.pdf) - P lattice

Максим Попов max.n.popov at gmail.com
Wed Oct 21 14:33:58 CEST 2009


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.
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