Dear all, Recently i want to do a spin polarization calculation. After I read the pw.x input file description, i know if i set the tot_magnetization to unspecified the amount of electronic magnetization is determined during the self-consistent cycle. So i set the tot_magnetization to unspecified. But when i execute pw.x, i get a error message some starting_magnetization MUST be set. But i get the message" If you fix the magnetization with "tot_magnetization", you should not specify starting_magnetization." from the pw.x input file description. If i still should specify the starting_magnetization? And If i want the amount of electronic magnetization determined during the self-consistent cycle, how should i specify the starting_magnetization?
Thanks for your help! Weyl =========================================================================== Weyl FANG Graduate student in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China **************************************************************************************************************** Email: weylfang at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ********************************************************************* *******************************************
