[Pw_forum] Errors in PS-KS equation

[jia chen]

Sorry, there is a mistake in the input in last email. The last line should
be
3D  3  2  2.00  0.00  1.30  1.30
Without this mistake, I am still not able to make a pseudopotential without
Errors in PS-KS equation.

On Fri, May 11, 2012 at 12:12 AM, jia chen <jiachen at princeton.edu> wrote:

> Hello Everyone,
>
> I am trying to make a norm-conserving pseudopotential of Ti with sp
> semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I
> played around cutoffs a lot, but failed to find a way out. Following is my
> input file, any idea or comment will be appreciated.
>
>  &input
>    title='Ti',
>    zed=22,
>    rel=1,
>    config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0',
>    iswitch=3,
>    dft='pbe'
>  /
>  &inputp
>    pseudotype=2,
>    file_pseudopw='Ti.pbe-nc-tm.UPF',
>    author='TM',
>    lloc=2,
>    nlcc=.true.,
>    tm=.true.
>  /
> 5
> 3S  1  0  2.00  0.00  1.00  1.00
> 3P  2  1  6.00  0.00  1.20  1.20
> 4S  4  0  2.00  0.00  1.30  1.30
> 4P  5  1  0.00  0.00  1.80  1.80
> 3D  3  2  1.00  0.00  1.30  1.30
>
>
> --
> Jia Chen
>
>
>


-- 
Jia Chen
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