Dear PW forum, I am following the presentations and exercises of Summer School in Santa Barbara for the calculation of parameter U. For the NiO example, all the calculations for the linear response of the system were finished normally.
Next step: ./grepalfa_nio_r16 extracts and stores occupations versus the perturbations without any error. The final step, which is using program r.x to compute U fails: ./r.x < resp_mat.in leads to a crash. As the first guess the problem might be with the input file resp_mat.in(copied below). So I am wondering if there is any related document other than "Handson_ldau.pdf" , or link, or help file that explains the keywords used. Thanks in advance, Masoud Aryanpour Department of Geosciences Penn State University =============== resp_mat.in &input_mat ntyp = 2 na(1) = 8 na(2) = 8 nalfa = 5 magn = .true. filepos = 'pos_nio_r16' back = 'no' filednda = 'file.nio.r16' n1 = 5 n2 = 5 n3 = 5 &end -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/c2ed7af9/attachment.htm
