Hello dear colleagues I'm trying to perform calculations of dielectric function of Al2O3 using epsilon.x at the condition of high electronic temperature (0-4 eV).
For zero temperature I got reasonably good result - it coincides well with experiments. But when I increase "degauss" up to 1-3 eV I get strange results like negative eels spectrum around band gap energy or disobeing the f-sum rule. So the question is do such calculations in principle meaningfull in QE? And - if yes - should I use any specific parameters for such calculations? The formula in epsilon.x manual should work I guess for any kind of occupation numbers distribution. But maybe I'm missing something? Input file for 2eV is attached. Best regards, Roman Voronkov LPI RAS
al2o3.in
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