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HFLMAX


 HFLMAX = integer   (maximum L quantum number for charge augmentation in HF routines)
default: HFLMAX=4

Maximum angular quantum number $l$ for the augmentation of charge densities in Hartree-Fock type routines. This flags determines the treatment on the plane wave grid only (pseudo wave functions). To compensate resulting errors, the contributions from the one-center terms are evaluated for the pseudo wave functions also only up to $l=$ HFLMAX, whereas the one-center terms for the exact all-electron wave functions are evaluated up to the maximum required $l$ (twice the angular quantum number of the partial wave with the highest $l$). The default is 4, and it might be required to increase this parameter, if the system contains f-electrons. Since this increases the computational load considerably (factor 2), it is recommended to perform tests, whether the results are already reasonably converged using the default HFLMAX=4.



Georg Kresse
2007-03-01