Masoud Aryanpour wrote: > 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 <http://resp_mat.in> leads to a crash.
Why does it crashes? Please try to recompile the code with some debugging options (for instance "-g -traceback -check all" with ifort) or some additional write statement to understand where the code crashes. > > As the first guess the problem might be with the input file resp_mat.in > <http://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. Yes, the code itself... (resp_mat.f90) GS > > Thanks in advance, > Masoud Aryanpour > > Department of Geosciences > Penn State University > > > =============== resp_mat.in <http://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 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o