Hi, after an optical calculation of a narrow gap semiconductor with PBEsol functional, I obtained a zero imaginary part and a constant real part (equal to 1) of the dielectric function. More details : 23.2 version init -prec 2 -numk 1500 -nohdlo -sp -b runsp -p -ec 0.00001 input files are in attachment Do you have a solution to this problem.? Sincerely #########################################YPdAs.epsilon #
# Lorentzian broadening with gamma= 0.100000 [eV] # Im(epsilon) shifted by 0.0000 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz # 0.013610 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.040820 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.068030 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.095240 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.122450 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.149660 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.176870 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 0.204090 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 ..... ..... 13.265560 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.292770 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.319980 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.347190 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.374400 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.401610 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.428820 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.456030 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.483250 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.510460 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.537670 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00 13.564880 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
YPdAs.inop
Description: Binary data
YPdAs.injoint
Description: Binary data
YPdAs.inkram
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html