Dear Prof. P. Blaha, emax =2.5 Ry was chosen 3000 Kpoints here are the steps followed emax =2.5 Ry was chosen x lapw1 -up/dn -p x lapw2 -fermi -up/dn -p x optic -up/dn -p x joint -up/dn -p adjoint-updan (YPdAs.joint has been created adding up+dn) x kram Sincerely
Le ven. 22 mars 2024 à 02:01, Hamza BFA <hamza....@gmail.com> a écrit : > 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 >
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