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'

Re: [Wien] Problem with dielectric function

Ok. Next, you must look into the generated files. case.output1up/dn are there eigenvalues listed ? case.scf2up/dn Ef and band ranges listed ? case.outputopup/dn any errors, NaN, ... $SCRATCH/case.symmaup/dn non-zero matrix elements ? case.jointup/dnat energies above

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,

Re: [Wien] Problem with dielectric function

You did not specify the steps for the optics. Did you increase EMAX in case.in1 ??? Did you add spin-up and dn contributions after joint (see UG) ? Am 22.03.2024 um 02:01 schrieb Hamza BFA: Hi, after an optical calculation of a narrow gap semiconductor with PBEsol functional, I obtained a

[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