[Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation

[meysam pazoki]

Dear All

Hi!

I am trying to make a full relativistic psudopotential for Bismuth by
Atomic code.
As far as i know there is no full relativistic psudopotential in the
quantum esspresso website for Bismuth.
All electron calculations was successful but I got an error from atomic :

*Error in routine ld1_setup (4):*
*     mismatched all-electron/pseudo occupations*

Here is my input file for ld1.x. I appreciate if you can help me to find a
solution.

Best Regards
/Meysam



*&INPUT*

*title= 'Bismuth full relativistic'*
*zed= 83,*
*iswitch=1,*
*rel=2,*
*dft='PBE',*
*config='[Xe] 5d10 5f14. 6s2 6p3'*
*rlderiv=2.90, eminld=-2.0, emaxld=2.3, deld=0.01, nld=5,*
*iswitch=3*
*/*



*&inputp*
*pseudotype=2, nlcc=.true., lloc=1,*
*file_pseudopw='Bi.pbe-fr-rrkj.UPF'*

*/*

*7*
*5D   3   2   0.00   -0.0  1.88 1.88 1.5*

*5D   3   2   4.00   0.0   1.88 1.88 1.5*
*5D   3   2   0.00   -0.0  1.88 1.88 2.5*

*5D   3   2   6.00   0.0   1.88 1.88 2.5*
*6S   1   0   2.00   0.0   1.79 1.79 0.5*
*6P   2   1   0.00   -0.0   2.3  2.3  0.5*
*6P   2   1   3.00   0.0    2.3  2.3  1.5*
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