[Pw_forum] fhi98PP lloc
afloris at physik.fu-berlin.de
Wed Apr 26 19:51:48 CEST 2006
I generated a NCPP with fhi98PP for Ca with semicore states in the
valence, with lmax=lloc=2 (variables values in fhi98PP).
In the UPF conversion it results (correctly, because of the
Kleinman-Bylander form) that:
Max angular momentum component = 1
Number of Projectors = 2
Wavefunctions nl l occ
3S 0 2.00
3P 1 6.00
3D 2 0.00
Moreover the <PP_LOCAL> field is the correct conversion of the local
pseudo that I've chosen in the generation.
Question: in the output of pwscf for Ca results lloc=0. I do not
understand this, I was expecting lloc=2...
Does it have any wrong consequence? I
plotted my bands
and they seems reasonable compared with all electron bands.
thanks in advance for any explanation,
>> In the .UPF pseudopotential my "Max angular momentum component"
>> in <<PP_HEADER>> is 1 instead of 2.
>correct: the UPF file contains PPs in separable (Kleinman-Bylander)
>form, so you have l=0 and l=1 projectors, l=2 as the local potential.
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