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

[Varadharajan Srinivasan]

Dear Meysam,

I have recently generated a Bi pseudo potential using the input below. See
if this works for you.
 &input
    title='Bi',
    zed=83.,
    rel=2,
    config='[Xe] 4f14.0 5d10.0 6s2.0 6p3.0 ',
    iswitch=3,
    dft='PBE'
    nld=3
    eminld=-2.0
    emaxld=2.0
    deld=0.01
    rlderiv=2.90
 /
 &inputp
   lloc=0,
   pseudotype=2,
   file_pseudopw='Bi.rel-pbe-rrkj.UPF',
   author='VS',
 /
5
6P  2  1  2.00  0.00  2.90  2.90  0.50
6P  2  1  1.00  0.00  3.00  3.00  1.50
5D  3  2  4.00  0.00  1.70  1.70  1.50
5D  3  2  6.00  0.00  1.70  1.70  2.50
6S  1  0  2.00  0.00  2.20  2.20  0.50


Best,
Vardha.

On Tue, Apr 26, 2016 at 2:14 PM, meysam pazoki <meysam.pazoki at gmail.com>
wrote:

> 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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