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The figure below represents very well the self-consistent field (SCF) procedure used to solve the Kohn-Sham (KS) equations under the Density Functional Theory (DFT) approach: I think that this diagram answer your questions. In the convergence test, if the electronic density isn't converged, the calculations return to second step, using that density as input ...


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Partial Answers To remove this error Error in routine cdiaghg (211): S matrix not positive definite Use PAW pseudopotential files instead of USPP. Make sure the exchange correlational functional are same for all elements Increase Energy cut off value. (I am still facing problems in completing the calculations, it's taking too long to complete one ...


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Related prior question about norm-conserving potentials. Hopefully someone more informed on pseudopotenials can give a more descriptive answer. However if I'm understanding the question correctly, I think the issue is what you are considering discretized. While the states for an atom/molecule are discretized, the energy of any given state can still vary ...


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