Dear all: i want to calculate the IR intensity for metal.
now, i have deleted the occupation option and so on in SCF file base upon the suggestion in this forum, but the scf can not convergence, so it is serious, i have changed other parameters, such as mix_beta.mix_mode. still not convergence, so i am thinking about how to deal with this problem?/ anyone who experience the same question, please give me some ideas. i would be appreciated -- Yuehua Xu Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, P. R. China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100526/6b7c956f/attachment.htm
