[Wien] Difference of band gap in band structure and DOS

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[Wien] WIEN2k_9.2

Dear WIEN2k users, A new version, WIEN2k_09.2, has been released. For a listing of all changes and download see http://www.wien2k.at/reg_user/updates Most importantly: new package SRC_dipan modifications to SRC_pairhess (better starting hessian for min_lapw) a new, even fasteriterati

[Wien] Difference of band gap in band structure and DOS

How did you do the supercell calculations ? Did you specify at least one Ti (C) as "Ti1" in order to break the symmetry ? See the faq page on supercells. Was it done with a converged k-mesh ? The plotted DOS can be different, because for a tetrahedron-method it makes a difference if 2 eigenvalues

[Wien] Installation problem on RHEL3

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[Wien] Installation problem on RHEL3

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[Wien] MPI problem for LAPW2

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