Re: [Wien] Problem with dielectric function
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 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 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 0.1 >> input files are in attachment >> Do you have a solution to this problem.? >> Sincerely >> #YPdAs.epsilon >> # >> >> # Lorentzian broadening with gamma= 0.10 [eV] >> # Im(epsilon) shifted by 0. [eV] >> # No intraband contributions added >> # >> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz >> # >>0.013610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.040820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.068030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.095240 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.122450 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.149660 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.176870 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >>0.204090 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> . >> . >> 13.265560 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.292770 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.319980 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.347190 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.374400 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.401610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.428820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.456030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.483250 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.510460 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.537670 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> 13.564880 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >> > ___ 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
Re: [Wien] Problem with dielectric function
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 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 0.1 > input files are in attachment > Do you have a solution to this problem.? > Sincerely > #YPdAs.epsilon > # > > # Lorentzian broadening with gamma= 0.10 [eV] > # Im(epsilon) shifted by 0. [eV] > # No intraband contributions added > # > # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz > # >0.013610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.040820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.068030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.095240 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.122450 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.149660 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.176870 0.10E+01 0.00E+00 0.10E+01 0.00E+00 >0.204090 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > . > . > 13.265560 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.292770 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.319980 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.347190 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.374400 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.401610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.428820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.456030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.483250 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.510460 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.537670 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > 13.564880 0.10E+01 0.00E+00 0.10E+01 0.00E+00 > ___ 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
[Wien] Problem with dielectric function
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 0.1 input files are in attachment Do you have a solution to this problem.? Sincerely #YPdAs.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0. [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz # 0.013610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.040820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.068030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.095240 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.122450 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.149660 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.176870 0.10E+01 0.00E+00 0.10E+01 0.00E+00 0.204090 0.10E+01 0.00E+00 0.10E+01 0.00E+00 . . 13.265560 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.292770 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.319980 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.347190 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.374400 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.401610 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.428820 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.456030 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.483250 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.510460 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.537670 0.10E+01 0.00E+00 0.10E+01 0.00E+00 13.564880 0.10E+01 0.00E+00 0.10E+01 0.00E+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