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13.4.7 RCORE-tag


Default :
for TM and RRKJ maximum cutoff radius found in Description section
else must be supplied
Determines the core radius for the pseudopotential generation. At the core radius the logarithmic derivatives of the AE-wavefunctions and the pseudo wavefunctions are matched. For some schemes (TM and RRKJ) this core radius can be similar to the cutoff radius tex2html_wrap_inline5207 supplied in the Description section of the PSCTR file 13.4.11. For these schemes the pseudo wavefunction is strictly the same as the AE-wavefunction for tex2html_wrap_inline5209 . This is not the case for the BHS, VAN and XNC scheme. Here RCORE must be supplied by the user and should be 1.5 times as large as the maximum cutoff radius tex2html_wrap_inline5207 .

Mon Mar 29 10:38:29 MEST 1999