On Wed, 14 Nov 2007, ?? ?? wrote: YL> Dear Baroni,
dear yan li, this is only a partial answer to stefano's questions. what are the input parameters where you get the bad results. what tests did you do to confirm the validity of your and the I pseudopotential? you have to explain what you did and why you chose certain paramters and why you think that your results are bad. nobody here has the time to do those tests for you or can determine from simply looking at an input for the atomic code why you are getting bad results. there are far too many ways to mess up calculations. cheers, axel. YL> 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: YL> YL> &input YL> title='Cs', YL> zed=55., YL> rlderiv=2.50, YL> eminld=-4.0, YL> emaxld=4.0, YL> deld=0.02, YL> nld=5, YL> iswitch=3, YL> config='[Kr] 4d10 5s2 5p6 6s1' YL> dft='PZ', YL> / YL> &test YL> nconf=1 YL> pseudotype=2, YL> configts(1)= '5s2 5p6 6s1' YL> / YL> &inputp YL> lloc=0, YL> file_pseudopw='Cs.UPF', YL> zval=9.d0, YL> / YL> 3 YL> 5S 1 0 2.00 0.00 2.7 2.7 0.5 YL> 5P 2 1 6.00 0.00 2.7 2.7 0.5 YL> 6S 1 0 1.00 0.00 2.7 2.7 0.5 YL> YL> Best regards, YL> YL> Yan Li YL> National Lab of Superhard Materials, YL> Jilin University, Changchun 130012, P. R. China. YL> Email: lyanglyan at yahoo.com.cn YL> YL> YL> YL> YL> --------------------------------- YL> ???????????????????? -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.