Hi, i have calculated EFG the defect structure of crystalline system from experimental data from PAC spectroscopy. Then using WIEN2K (crystal structure--> supercell--> defect introduced), EFG is calculated. Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k calculation shows negative value. is there any significance of the negative sign.
thanks, A. Kumar
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