[Pw_forum] Uranium pseudopotenial

German Samolyuk samolyuk at gmail.com
Wed Feb 8 19:39:59 CET 2012


Dear quantum espresso users,

How I can add 6s state in the basis of Uranum pseudopotential?
I could not find any example for two channels with the same L and
different principal number,

Thank you

German Samolyuk,
ORNL, USA

the input I used to build pspot:

&input
    title='U',
    zed=92.,
    rel=1,
    iswitch=3,
    config='[Rn] 5f3.0 6d1.0 7s1.0',
    dft='PBE'
    rlderiv=2.80,
    eminld=-14.0,
    emaxld=4.0,
    deld=0.01,
    nld=4,
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='U.pbe-rrkjus.UPF',
   nlcc=.true.,
   rcore=1.1,
   author='GDS',
 /
7
5F  4  3  3.00 0.0     1.060      1.600
5F  4  3  0.00 -.2     1.060      1.600
6P  2  1  6.00 0.0     1.300      1.700
6P  2  1  0.00 -.2     1.300      1.700
6D  3  2  1.00 0.0     2.400      2.600
6D  3  2  0.00 -.2     2.400      2.600
7S  1  0  1.00 0.0     3.500      3.500



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