[CPMD-list] Is the label "[GAUSS-HERMITE, KLEINMAN-BYLANDER]" necessary for MT_BLYP ?
liu liuxiandong
xiandongliu at gmail.com
Thu Mar 29 03:53:54 CEST 2007
Dear all,
I saw the input example in the CPMD_tutorial contains the label of
KLEINMAN-BYLANDER for the "O_MT_BLYP.psp". I tried a wavefunction-optimize
test on some water molecules using "O_MT_BLYP.psp" and "H_MT_BLYP.psp"
without any label and the orbital can also converge to 1.0D-7 easily.
The CPMD-manual says that the GAUSS-HERMITE is default. Then how can one
know which label should be needed for a certain MT-type pseudopotential ?
THanks for any suggestion.
BEST.
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