[Pw_forum] DFT+U: input for resp_mat.f90

[Masoud Aryanpour]

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://lists.quantum-espresso.org/pipermail/users/attachments/20091202/c2ed7af9/attachment.html>