[Wien] afm calcualtions

Peter Blaha, Many thanks for your answer to my question. the attachement is the Structure of Sn14Cu2O32, and the supergroup is identical as the structure file. can you point to me where my error is? --- Are you sure, the compound is

[Wien] band-gap of In2O3

Dear all wien2k users, the electronic structure of In2O3 is calculated, but i find that the band gap is located in 2eV below the Fermi level, rather semiconductor. I don't know why? Any suggestion are welcome! the related parameter is shown as follows: ---structue-

[Wien] band-gap of In2O3

Dear all wien2k users, the electronic structure of In2O3 is calculated, but i find that the band gap is located in 2eV below the Fermi level, rather semiconductor. I don't know why? Any suggestion are welcome! the related parameter is shown as follows: ---structue-

[Wien] band-gap of In2O3

Dear all wien2k users, the electronic structure of In2O3 is calculated, but i find that the band gap is located in 2eV below the Fermi level, rather semiconductor. I don't know why? Any suggestion are welcome! the related parameter is shown as follows: ---structue-

[Wien] 3D charge density

Dear, Can I calculated 3D charge density in the crystal compound. If possible, what the procedure I'll go ahead? Thanks you in advance. chang-wen zhang -- next part -- An HTML attachment was scrubbed... URL:

[Wien] lapw_mpi compiler

Dear all wien2k user, I have install (ifort+mkl+scalapack+mpi+blacs) successfully, when I compile the programm (lapw2 parallization),errors are reported as follow: SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 40: Cannot open include file 'mpif.h' SRC_lapw2/compile.msg:fortcom: