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

[Gabriele Sclauzero]

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
> 
> 
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