hi, it is not clear what you mean by lattice constants from different codes "comparing".....one should only look at rough comparsions. as the 2 codes are different in terms of wave functions, psuedopotentails, # kpoints, methodology, etc ( there are too many variables), so do not expect lattice constants from any two codes to be same..perhaps "simular" is a better way of comparing. sometimes they do come out to be same...that is a bonus.. lattice constants depend on PP used as also on XC used. s.auluck
> Dear: > > I have asked this similar question before. > why the result (lattice constant...etc.) of Siesta and Vasp can't compare? > because I have use this two software to calculate the example provided by > Siesta > and also create the input file for Vasp. > Though I have tried my best to set the same flag. > but the results are just very different. > > why the result (lattice constant...etc.) of Siesta and Vasp can't compare? > Thank you! > the file attached is my input for vasp and siesta > -- > Best Regards > > é±è³ç Chiu Fang Yu > åç«æåå¤§å¸ ææç§å¸èå·¥ç¨å¸ç³»ç¢©ä¸ > MOBILEï¼0930287221(ä¸è¯) > GMAILï¼joyce79...@gmail.com <wisdom4...@gmail.com> > -- Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:saul...@iitk.ac.in ...............................................:saul...@gmail.com http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html http://www.iitk.ac.in/phy/index.php/people/faculty http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck ....................................................................... ~