Hello, I am trying out a non collinear calculation. ? ? noncolin = .true. ???? angle1(1)= 45.0 ???? angle2(1)= 43.5 ???? angle1(2)= 46.5 ???? angle2(2)= 44.0 ?? Upto atom number 7, atoms are? of type 1 (Ni) and atom number 8 and 9 are of type 2 (C).
Section from the output file: ============================================================================= ???? atom number??? 7 relative position :??? 0.5577? -0.1494?? 4.0103 ???? charge :???? 8.122736 ???? magnetization :????????? 4.136899??? 3.925771??? 5.703123 ???? magnetization/charge:??? 0.509299??? 0.483306??? 0.702118 ???? polar coord.: r, theta, phi [deg] :???? 8.065434?? 45.000000?? 43.500000 ?============================================================================== ?============================================================================== ???? atom number??? 8 relative position :??? 0.5578? -0.1495?? 4.8532 ???? charge :???? 1.622393 ???? magnetization :????????? 0.008759??? 0.008312??? 0.012075 ???? magnetization/charge:??? 0.005399??? 0.005123??? 0.007443 ???? polar coord.: r, theta, phi [deg] :???? 0.017077?? 45.000000?? 43.500000 ?============================================================================== ?============================================================================== ???? atom number??? 9 relative position :??? 0.0000?? 0.0000?? 4.8520 ???? charge :???? 1.618065 ???? magnetization :????????? 0.006774??? 0.006428??? 0.009339 ???? magnetization/charge:??? 0.004187??? 0.003973??? 0.005772 ???? polar coord.: r, theta, phi [deg] :???? 0.013207?? 45.000000?? 43.500000 ?============================================================================== ? Why? then it is taking same values of angle1 and angle2 for both Ni and C atoms? Thanking in advance. ? -Niharika Joshi (Project student, IISER, Pune, India) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120720/392a3b38/attachment.htm
