Hi Salvador, dk has two choice, either 0.0 (no shift) or 0.5. Using 0.5 for dk is to shift all your k point by half of the closest k point distance, therefore the most symmetric point (Gamma point) is not inculded, e.g. you choose to calculate using 4 k points in 1st BZ in one dimension, you will split 1st BZ into 4 even parts (from -Pi/a, -Pi/2a, 0, Pi/2a and Pi/a), the k distance is Pi/2a, when you shift dk by 0.5 (by Pi/4a), your new K points are (-3Pi/4, -Pi/4a, Pi/4a, 3Pi/4a). Good luck! --Teng
> Dear users, > I am performing a calculation on a graphitic system and would like to > include the K point explicitly into the k-point grid. > Wondering if dk is given in units of pi/a. Your help on this will be greatly > appreciated. > > -- > Salvador Barraza-Lopez > Postdoctoral Fellow > School of Physics > The Georgia Institute of Technology > > Office N205 > 837 State Street Atlanta, Georgia 30332-0430 U.S.A > Tel: (404) 894-0892 Fax: (404) 894-9958 > ======================================== Teng Yang, Ph.D. ------------------ Magnetism and Magnetic Materials Division Shenyang Materials Science National Laboratory Institute of Metal Research Chinese Academy of Sciences 72 Wenhua Road,Shenyang 110016, China +86-24-83978119 (office) +86-15998154791 (mobile) +86-24-23891320 (FAX) work: [email protected] personal: [email protected] http://www.pa.msu.edu/~yang http://www.msu.edu/~yangteng ========================================
