Dear all, I'd like to do some geometry optimization calculation about tetragonal bulk PbTiO3. The restricted realaxtion using constr.f works very well. Thanks Pablo Aguado and Gali Ádám. But I found that the convergence of the CG algorithm is very slow as well as broyden algorithm, even after 47 MD steps the calculation has not finished. I attach the fdf file and the output file named as "pbtio3.fdf" and "pbtio3.out", respectively. Note that the output file is not completed since the calculation has not finished yet. I just wonder that I miss something in the fdf file or just should modify the tolerance of the calculation.
thanks in advance. -- Best regards. ------------------------------------------------------------------------------------- Liu, Yong, Ph D Institute of Inorganic Materials, Department of Materials Science and Engineering, Zhejiang University,PR China
pbtio3.fdf
Description: application/vnd.fdf
pbtio3.out
Description: Binary data
