Dear Prof. P. Blaha, Thank you for your reply I followed your recommendation and found casefile with a column of zero values with commas instead of points for numbers. the problem is with ddjoint-updn and more precisely the command: awk '{printf("%18.8E\n",$1)}' which can be replaced by ; awk -F' ' '{print $1} # 18.8E' the latter has already been tested and the problem has been resolved Sincerely H. Bouafia
Le ven. 22 mars 2024 à 12:14, Hamza BFA <hamza....@gmail.com> a écrit : > 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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