[Pw_forum] Errors in PS-KS equation

[pushpa raghani]

Dear Paolo,
I did try with rho0 as 0.01 and also 0.02 but still it gives the error
"Errors in PS-KS equation". I also tried the Troullier-Martins pseudization
instead of RRKJ but that also gives the same problem. Any ideas?

Thanks,
Pushpa

On Mon, Jul 13, 2009 at 12:53 PM, pushpa raghani <pushpajnc at gmail.com>wrote:

> Dear all,
> I have to generate a fully relativistic pseudopotential for Ti. Since it is
> the first time I do this job, I thought of first generating a SR pp and
> match it with the available Ti.pbe-sp-van_ak.UPF.
>
> I am getting an error "phi has nodes before r_c". Following is my input
> file. When I increase the value of rcut from 1.0 to 1.2, above error goes
> away and I get different error of "Errors in PS-KS equation". Any
> suggestions?
>
> &input
>     title='Ti',
>     zed=22.,
>     rel=1,
>     config='[Ne] 3s2.0 3p6 3d2.0 4s2.0',
>     iswitch=3,
>     dft='PBE'
>  /
>  &inputp
>    lloc=0,
>    pseudotype=3,
>    file_pseudopw='Ti.pbe-rrkjus.UPF',
>    nlcc=.f.,
>    rcore=0.9,
>  /
> 5
> 3P  3  1  6.00  0.00  1.00  1.80  1
> 3P  3  1  0.00 -0.30  1.00  1.80  1
> 3D  3  2  2.00  0.00  1.00  1.80  1
> 3S  3  0  2.00  0.00  1.00  1.80  1
> 4S  4  0  2.00  0.00  1.00  1.80  1
>
>  Many Thanks,
> Pushpa
> (Stanford University)
>
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