The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Pascal,

Maybe your question needs an answer from the PAW developers :
is cut3d really able to do something correct with the PAW data at  
present ?
Looking in the release notes, this ability has not been announced ...
Also, there is nothing modified in wffile.F90 to deal with PAW  
wavefunctions.
So, likely the charge density from cut3d does not include the PAW  
augmentation charges...

Xavier


On 18 Oct 2006, at 10:43, Pascal Rausch wrote:

> Hi,
>
> recently I created a Ge PAW Potential using the Vanderbilt USPP  
> generator. To create this potential I followed Abinit Tutorial.  
> Yesterday I wanted to manipulate the density file and export the  
> data into the Xcrysden xsf format.
>
>
> Strangely the xsf file contains "*" on places where numbers should  
> be expected.
>
> e.g.:
>
>
> .34895E-01.21690E-01.88382E-02******************************
> ********************.88382E-02.21690E-01.34895E-01.46076E-01
> .53625E-01.57018E-01.56584E-01.53212E-01.48101E-01.42681E-01
> .37733E-01.33492E-01.29987E-01.27190E-01.25068E-01.23582E-01
> .22701E-01.22408E-01.22701E-01.23582E-01.25068E-01.27190E-01
> .29987E-01.33492E-01.37733E-01.42681E-01.48101E-01.53212E-01
> .56584E-01.57018E-01.53625E-01.46076E-01.34895E-01.27926E-01
> .15468E-01.43339E-02****************************************
> .43339E-02.15468E-01.27926E-01.39436E-01.48079E-01.52884E-01
> .53815E-01.51499E-01.46983E-01.41564E-01.36409E-01.31909E-01
> .28155E-01.25126E-01.22781E-01.21074E-01.19961E-01.19409E-01
> .19409E-01.19961E-01.21074E-01.22781E-01.25126E-01.28155E-01
> .31909E-01.36409E-01.41564E-01.46983E-01.51499E-01.53815E-01
> .52884E-01.48079E-01.39436E-01.27926E-01.24138E-01.13307E-01
> .43339E-02******************************.43339E-02.13307E-01
>
> (My Abinit Version is 4.6.5)
>
>
> Using the Tutorial PAW potentials e.g. Carbon this did not happen.
>
> Has anybody an idea why this occurs or what to do?
>
>
>
> Yours sincerely,
>
>
> Pascal Rausch