You should try with Energy Shift = 50 meV DM tolerance 1.d-6 Mesh cut off = 300 Ry
And optimize the structure Arun Kumar Research Scholar Deptt of Physics Himachal Pradesh University Shimla-5 Himachal Pradesh India ________________________________ From: pankaj sahota <[email protected]> To: [email protected] Sent: Thursday, 30 August 2012, 0:27 Subject: [SIESTA-L] Wrong magnetic moement is coming for Mn-c6h6 chains Hi Siesta Users, I am trying to reproduce the results on Mn-C6H6 chains. But I am getting the magnetic moment 3 uB/unit cell rather than 1 uB/unit cell. I tried various pseudopotentails. But result is coming same. Can anybody help me. -- Pankaj Kumar Ph. D. Scholar School of Basic Sciences Department of Physics IIT Mandi Mob. No. +91 9736694726
