Hi, You can do that if generate a fully-relativistic pseudopotential using ld1.x code (or have it).
Please provide your affiliation. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: reza sarhaddi <[email protected]> To: pw_forum at pwscf.org Sent: Thu, April 7, 2011 5:42:25 PM Subject: [Pw_forum] The spin?orbit coupling Dear all, How can the spin?orbit coupling take into account in calculations? do exist any parameter in input file? Regards, Reza -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/bb8770be/attachment.htm
