[Pw_forum] PAW pseudopotential with gipaw reconstruction

[Giuseppe Mattioli]

Dear Emine and Guido
The problem is solved. The fix proposed by Guido works.
Thanks
G.

On Friday 04 May 2012 16:04:12 you wrote:
> Hi Guiseppe
> I have no idea of the situation of xspectra with PAW pseudos.
> perhaps someone involved in its development can tell more, or suggest a
> quick fix.
> 
> The recipe that I have given is valid for GIPAW , and pw of course.
> ciao
> emine
> ________________________________________
> From: Giuseppe Mattioli [giuseppe.mattioli at ism.cnr.it]
> Sent: Friday, May 04, 2012 3:16 PM
> To: pw_forum at pwscf.org
> Cc: Kucukbenli Emine
> Subject: Re: [Pw_forum] PAW pseudopotential with gipaw reconstruction
> 
> > It is working fine, both with pw.x and xspectra.x
> 
> Not exactly... pw.x works fine, xspectra works fine till the lanczos chain
> is finished, but it is not able to calculate the spectrum. It says
> something very strange...
> 
>  Estimated error at iter         2350  is   2.773650816161815E-003
>  Estimated error at iter         2400  is   7.339432110204557E-003
>  Estimated error at iter         2450  is   3.915220430921537E-003
>  Estimated error at iter         2500  is   1.759769462142735E-003
>  Estimated error at iter         2550  is   1.609732607968768E-003
>  Estimated error at iter         2600  is   2.963442071041433E-003
>  Estimated error at iter         2650  is   3.196232925421465E-003
>  Estimated error at iter         2700  is   2.704414998145615E-003
>  Estimated error at iter         2750  is   2.510644989742356E-003
>  Estimated error at iter         2800  is   1.927644198666715E-003
>  Estimated error at iter         2850  is   2.702595324285325E-003
>  Estimated error at iter         2900  is   1.766250501508676E-003
>  CONVERGED at iter         2950  with error=  7.723753097511076E-004
> Could not find the element  C in the table of K edge energies!
> 
> I've never seen that when using carbon NC or US gipaw PPs.
> 
> Yours
> 
> Giuseppe
> 
> --
> ********************************************************
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> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
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> ********************************************************
> 
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>

-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>