[Pw_forum] Error in pseudopotential generation

[Mahmoud Payami Shabestari]

Dear Mohaddeseh,



Thank you very much for your answer.

As you suggested, I changed to "pseudotype=2", and the new 
error appeared:

Supplied (11.0) and calculated (12.0) valence charge do not match.


I included "dx=0.008" in the namelist &INPUT, but no new 
result.

So densing the radial mesh did not cure it. Where does the extra charge 
come from?

Best regards,

Mahmoud Payami

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

Mahmoud Payami

Physics Group, AEOI, Tehran-Iran

E-mail : mpayami at aeoi.org.ir

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

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

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


_______________________________________________

Pw_forum mailing list

Pw_forum at pwscf.org [mailto:Pw_forum at pwscf.org]

http://www.democritos.it/mailman/listinfo/pw_forum 
[http://www.democritos.it/mailman/listinfo/pw_forum]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111104/4c022122/attachment.html>