<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hello,</span></div><div><span>I am trying out a non collinear calculation. <br></span></div><div> noncolin = .true.<br> angle1(1)= 45.0<br> angle2(1)= 43.5<br> angle1(2)= 46.5<br> angle2(2)= 44.0<br> Upto atom number 7, atoms are of type 1 (Ni) and atom number 8 and 9 are of type 2 (C).<br><br>Section from the output file:<br><br>=============================================================================<br> atom number 7 relative position : 0.5577 -0.1494 4.0103<br> charge : 8.122736<br> magnetization
: 4.136899 3.925771 5.703123<br> magnetization/charge: 0.509299 0.483306 0.702118<br> polar coord.: r, theta, phi [deg] : 8.065434 45.000000 43.500000<br><br> ==============================================================================<br><br> ==============================================================================<br> atom number 8 relative position : 0.5578 -0.1495 4.8532<br> charge : 1.622393<br> magnetization : 0.008759 0.008312
0.012075<br> magnetization/charge: 0.005399 0.005123 0.007443<br> polar coord.: r, theta, phi [deg] : 0.017077 45.000000 43.500000<br><br> ==============================================================================<br><br> ==============================================================================<br> atom number 9 relative position : 0.0000 0.0000 4.8520<br> charge : 1.618065<br> magnetization : 0.006774 0.006428 0.009339<br> magnetization/charge: 0.004187 0.003973
0.005772<br> polar coord.: r, theta, phi [deg] : 0.013207 45.000000 43.500000<br><br> ==============================================================================<br> <br>Why then it is taking same values of angle1 and angle2 for both Ni and C atoms?<br><br>Thanking in advance.<br> <br></div><div>-Niharika Joshi<br>(Project student, IISER, Pune, India)<br></div></div></body></html>