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Erum asadi
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i am runnig mbj calculation using wien2k as mentioned in user guide but can't be able to successful run,ambiguity in scf's so can anyone please guide me clear steps for mbj calculation. and modifications
A "Running Mbj potential problem" refers to an issue that may occur when using the DFT Wien2k software to perform calculations with the modified Becke-Johnson (MBJ) potential. This potential is often used to improve the accuracy of density functional theory (DFT) calculations, but it can sometimes cause errors or convergence problems in the software.
The MBJ potential is designed to correct for some of the limitations of standard DFT functionals, such as the tendency to underestimate band gaps and overestimate bond lengths. It has been shown to improve the accuracy of DFT calculations for a variety of materials, particularly those with large band gaps or strong correlations between electrons.
There are several potential causes of MBJ problems in Wien2k, including incorrect input parameters, inadequate convergence criteria, and incompatible basis sets. Issues with the structure of the material being studied, such as incorrect symmetry or too many electrons, can also lead to problems when using the MBJ potential.
If you encounter issues when running MBJ calculations in Wien2k, the first step is to carefully check your input parameters and convergence criteria to ensure they are appropriate for your system. You may also want to try using different basis sets or adjusting the symmetry of your material. If these steps do not resolve the problem, it may be necessary to consult with other researchers or the software developers for further assistance.
Yes, there are several alternative methods that have been developed to improve the accuracy of DFT calculations, such as hybrid functionals, meta-GGA functionals, and GW calculations. Each of these methods has its own advantages and limitations, and the best approach will depend on the specific properties of the material being studied. It is important to carefully consider the strengths and weaknesses of each method before selecting one for your calculations.