On Jul 9, 2008, at 19:00 , Fatma Litimein wrote: > The problem is in my output file.The crystal axes seems to be not > similar > to that in INPUT_PW file. > [...] > ====================== INPUT_PW ====================== > v1 = (a,0,0), v2= (b*cos(gamma), b*sin(gamma), 0), v3 = (0, 0, c) > where gamma is the angle between axis a and b > ============here is my output file================= > [...] > celldm(1)= 23.111300 celldm(2)= 0.248500 celldm(3)= 0.474200 > celldm(4)= -0.237000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of a_0) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( -0.058895 0.241420 0.000000 ) > a(3) = ( 0.000000 0.000000 0.474200 )
I don't see anything wrong here P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
