[Pw_forum] correct values for "nns"

[Mahmoud Payami Shabestari]

Dear Mohaddeseh,

The r_cut s  you chose seem to be too large and I think for 2S and 2P they 
are quite irrelevant.
In fact, the problem is that still I DO_NOT understand the meaning of "nns" 
parameter.
Thank you so much for your kind contributions.
Any hints from Paolo and Andrea is highly appreciated.
Bests,
mahmoud

--------------------------------------------------

Mahmoud Payami

Physics Group, AEOI, Tehran-Iran

E-mail : mpayami at aeoi.org.ir

--------------------------------------------------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 [mailto: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 [mailto:mpayami at aeoi.org.ir]

--------------------------------------------------


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