[Pw_forum] bismuth fully relativistic pseudopotential needed

[GAO Zhe]

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,"陈建勇" <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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