[Pw_forum] Error in pseudopotential generation

[mohaddeseh abbasnejad]

Dear Payami,

I think, the error is related to the type of pseudo potential you are using.
pseudotype=1 is single-projector PP. So you can not define both 2S and 3S
or 2P and 3P simultaneously.

Yours,
Mohaddeseh,
University of Tehran
.


On Fri, Nov 4, 2011 at 5:01 PM, Mahmoud Payami Shabestari <
mpayami at aeoi.org.ir> wrote:

>  Dear QE Users and Developers,
>
> I am trying to generate a pseudopotential for Al. I am using the following
> input:
> ---
>   &input
>         iswitch=3,
>
>         rlderiv=2.1,
>         eminld=-11.0,
>         emaxld=2.0,
>         deld=0.01d0,
>         nld=5,
>
>         rel=0,
>         zed=14.0,
>         config="[He] 2s2 2p6 3s2 3p1 3d-1"
>         dft='LDA',
>  /
>  &inputp
>    lloc=2,
>    pseudotype=1,
>    file_pseudopw='Al.rrkj3_plus_core.UPF',
>    zval=11.0,
>  /
> 5
> 2S  1  0  2.00  0.00  2.40  2.40
> 2P  2  1  6.00  0.00  2.40  2.40
> 3S  3  0  2.00  0.00  2.40  2.40
> 3P  4  1  1.00  0.00  2.40  2.40
> 3D  5  2  0.00 -0.10  2.40  2.40
> ---
>
> But I receive the error message:
>
> ......
> task # 0
> from ld1_readin :error # 1
> Two wavefunctions for the same l
> ......
>
> I would be grateful for any hints.
> Best regards,
>                         Mahmoud Payami
>
> Physics Group, AEOI,Tehran-Iran
> E-mail: mpayami at aeoi.org.ir
> --------------------------------------------------
>
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