Re: [Wien] Slab dielectric function vs. bulk dielectric function

Of course, in principle slabs should converge to bulk epsilon. But: In your slabs with a k-mesh of 69x69x1 you are using "effectively" a k-mesh of 69x69x39 instead of a 69x69x69 mesh. In addition, in the z direction you use "root-sampling" instead of tetrahedra method. It is like integration wi

Re: [Wien] Slab dielectric function vs. bulk dielectric function

Dear Prof. Blaha, Thanks so much for your suggestion. I tried bulk Al supercell with 39ML without vacuum with the same k-mesh as used in 39 ML thin film supercell. In fact I get the same results for plasma frequency and dielectric function as those from Al unit cell with only one Al atom. I think

Re: [Wien] error in lapw2

thank you very much for your help Best wishes berber mohamed Le Vendredi 22 novembre 2013 11h54, Lyudmila Dobysheva a écrit : 22.11.2013 00:06, berber mo пишет: > i have this error i need your help: >  LAPW0 END >  LAPW1 END > forrtl: severe (174): SIGSEGV, segmentation fault occurred >