On Thu, 2014-02-20 at 09:19 +0530, himanshu at iopb.res.in wrote: > I tried to perform Born-effective charge calculation > according to the procedure given in example10 of > Example Directory
in the newer version of QE, it is in example 04 > I first did scf calculation by displacing 0.05Angstrom one > of the atom along x-axis and then did nscf calculation with > options lberry=.true.,gdr=1 and nppstr=70. > > but i am getting NAN value I am not sure I did exactly the same as what you did, but I don't get any NaN P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
