Dear PW forum,<br><br>I am following the presentations and exercises of Summer School in Santa Barbara for the calculation of parameter U.<br>For the NiO example, all the calculations for the linear response of the system were finished normally. <br>
<br>Next step: ./grepalfa_nio_r16 extracts and stores occupations versus the perturbations without any error.<br><br>The final step, which is using program r.x to compute U fails: ./r.x < <a href="http://resp_mat.in">resp_mat.in</a> leads to a crash.<br>
<br>As the first guess the problem might be with the input file <a href="http://resp_mat.in">resp_mat.in</a> (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.<br>
<br>Thanks in advance,<br>Masoud Aryanpour<br><br>Department of Geosciences<br>Penn State University<br><br><br>=============== <a href="http://resp_mat.in">resp_mat.in</a><br> &input_mat <br> ntyp = 2 <br> na(1) = 8 <br>
na(2) = 8 <br> nalfa = 5 <br> magn = .true. <br> filepos = 'pos_nio_r16' <br> back = 'no' <br> filednda = 'file.nio.r16' <br> n1 = 5 <br> n2 = 5 <br> n3 = 5 <br> &end <br>