Change of electronic structure in iron containing interstitial atoms of hydrogen

Modeling of dissolution of small impurities of hydrogen in bcc iron by means of the WIEN2k software package has shown that splitting of reciprocal space into 27 Appoints and use Kmax=5,0 a.u.-1 give exact enough values of dissolution energy. The tetrahedral position has appeared 0,46 eV more stable than the octahedral position. Dissolution energy of hydrogen in it is 0,307 eV and 0,190 eV for the unrelaxed and relaxed structures respectively.