Dear Baroni, Thanks a lot for your advice. I want to simulate equation of states for cubic CsI. I considered 5s2 5p6 6s1 as the valence electron configurations for Cs. In the input file of the ld1.x for Cs is: &input title='Cs', zed=55., rlderiv=2.50, eminld=-4.0, emaxld=4.0, deld=0.02, nld=5, iswitch=3, config='[Kr] 4d10 5s2 5p6 6s1' dft='PZ', / &test nconf=1 pseudotype=2, configts(1)= '5s2 5p6 6s1' / &inputp lloc=0, file_pseudopw='Cs.UPF', zval=9.d0, / 3 5S 1 0 2.00 0.00 2.7 2.7 0.5 5P 2 1 6.00 0.00 2.7 2.7 0.5 6S 1 0 1.00 0.00 2.7 2.7 0.5
Best regards, Yan Li National Lab of Superhard Materials, Jilin University, Changchun 130012, P. R. China. Email: lyanglyan at yahoo.com.cn --------------------------------- ?????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071114/e721866d/attachment.htm