Dear all, Recently i need to fix the relative distance between two atoms. I search the search the manual. I find that i can add the GeometryConstraints into the input file. And i find it is possible to constrain the cellside cellangle stress position center rigid routine during the calculation. And how can i fix the relative distance between two atoms during the geometry optimization using siesta program?
Thank you in advance. Any suggestion is greatly appreciated. Weyl ============================================================ Weyl Fang Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China ******************************************************************** Email: [email protected] / [email protected] Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China ********************************************************************
