[Pw_forum] about the generation of the pseudopotential with ld1.x
li yan
liyanpcl at yahoo.com.cn
Thu Sep 14 04:37:16 CEST 2006
Dear all,
i wanna to generate the pseudopotential with ld1.x.
the input file is in the fowllowing part:
&input
title='Au',
zed=79.0,
rel=2,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=3,
config='[Xe]4f14 5d10 6s1',
dft='PW'
/
&inputp
pseudotype=2,
lloc=0,
file_pseudopw='Au.UPF',
nlcc=.true.,
rcore=1.2,
rcloc=2.5
/
3
5D 3 2 4.00 0.00 2.50 2.5 1.50
5D 3 2 6.00 0.00 2.50 2.5 2.50
6S 1 0 1.00 0.00 2.60 2.6 0.50
If I choose dft='LDA' or 'PZ', it works well. But when dft= 'PW91' , 'PBE' or 'BP', it dosen't work. Why?
best regards
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