[Pw_forum] correct values for "nns"

[mohaddeseh abbasnejad]

Dear Payami,

Actually, I don't have too much experience about generating pseudo
potential.
However, you may change the rcut in order to generate the desired PP.
E.g. you can run the code by choosing :
5
2S  1  0  2.00  0.00  5.0  5.0
2P  2  1  6.00  0.00  4.50  4.50
3S  3  0  2.00  0.00  4.50  4.50
3P  4  1  1.00  0.00  4.50  4.50
3D  5  2  0.00 -0.10  4.0  4.0

Although, they do not give any reliable results and still you also have to
get rid of warning in the out file:
"WARNING! Expected number of nodes:   0=     2-  1-  1, number of nodes fou
nd:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wave function)"

Of course, the professionals will give you more comments!

Yours,
Mohaddeseh
University of Tehran


On Fri, Nov 4, 2011 at 11:10 PM, Mahmoud Payami Shabestari <
mpayami at aeoi.org.ir> wrote:

> Dear QE users,
>
> I am using the following input for a test pseudopotential generation:
> ---
>  &input
>         iswitch=3,
>         rlderiv=2.1,
>         eminld=-11.0,
>         emaxld=2.0,
>         deld=0.01d0,
>         nld=5,
>
>         rel=0,
>         zed=13.0,
>         config="[He] 2s2 2p6 3s2 3p1 3d-1"
>         dft='LDA',
>  /
>  &inputp
>    lloc=2,
>    pseudotype=2,
>    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  2  0  2.00  0.00  2.40  2.40
> 3P  3  1  1.00  0.00  2.40  2.40
> 3D  3  2  0.00 -0.10  2.40  2.40
> ---
>
> I am not sure if I am using correct "nns" values. So, the following error
> message appears:
> -----
>
>       Computing logarithmic derivative in   2.09870
>
>        WARNING! Expected number of nodes:   1=     2-  0-  1, number of
> nodes found:  0.
>        Setting wfc to zero for this iteration.
>        (This warning will only be printed once per wavefunction)
>
>
>        WARNING! Expected number of nodes:   1=     3-  1-  1, number of
> nodes found:  0.
>        Setting wfc to zero for this iteration.
>        (This warning will only be printed once per wavefunction)
>
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from run_pseudo : error #         1
>      Errors in PS-KS equation
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> ----
>
> Any comments is highly appreciated.
>
> Cheers,
>             Mahmoud
>
> --------------------------------------------------
> Mahmoud Payami
> Physics Group, AEOI, Tehran-Iran
> E-mail : mpayami at aeoi.org.ir
> --------------------------------------------------
>
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>
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