Since n is always 1, and by quickly looking at the code it should be that x>=0. Furthermore, x should be zero only if the density gradient is zero and the screening parameter is set to zero (=screening length infinity = PBE0). If you have done so, then you can fix the problem by either using PBE0 or using a very small parameter value (btw., these two approaches give slightly different results, although they should give the same). If you haven't done so, then... ?
Hannu-Pekka Komsa University of Helsinki > >> from expint : error # 1 >> bad arguments >> >> Where is the problem? > > it is where the error message says it is: in "expint" (flib/expint.f90). > If you go inside the file, you will see that this error arises when > * n < 0 , or > * n=0,1 and x<=0, or > * n>1 and x<0 > The second case is the relevant one, I guess, > Please specify which version of QE you are using: there have been > several minor changes to the HSE routines since the first release. >
