Dear all, I am calculating the infrared spectra of gypsum supercell (2*1*2) with the dimension of 13*15*11 A at gamma point. My question is if gamma point is enough to calculate the accurate infrared spectra. In addition, why are the frequencies of calculated spectra always lower than those of experimental spectra?
Any help is very appriciated. Regards, Shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China [email protected] www.iae.cas.cn _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
