The PSLibrary contents the pseudo-potential of ultrasoft full-rel Bi as:
&input
title='Bi',
zed=83,
rel=$nrel,
config='[Xe] 4f14 5d10 6s2 6p3 6d-2',
iswitch=3,
dft='$gfun',
/
&inputp
pseudotype=3,
file_pseudopw='Bi.$fct-dn-rrkjus.UPF',
author='ADC',
lloc=-2,
rcloc=2.2,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.4,
tm=.true.,
/
6
6S 1 0 2 0 1.6 2.2 0
6S 1 0 0 0.2 1.6 2.2 0
6P 2 1 3 0 1.6 2.3 0
6P 2 1 0 0.2 1.6 2.3 0
5D 3 2 10 0 0.9 2 0
5D 3 2 0 2.5 0.9 2 0
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-04-18 17:27:50,"???" <chenjianyong0223 at 126.com> wrote:
Hi ,all
I want to calculate properties of Bi2Se3 concerning spin orbit
coupling , however attempt to find the full relativistic ultrasoft PBE
pseudopotential of bismuth failed .
Will you be kind enough to supply me with the pseudopotential
file ???
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