[Pw_forum] PAW pseudopotential with gipaw reconstruction

[Guido Fratesi]

I found that error as well, when trying to play with a half core 
pseudopotential only few days ago. It depends on the way the element 
name is written in the UPF file:

element=" C"

rather than

element="C "

in the PP_HEADER section. Then the specific routine misses the core 
element. It seems that we are working towards similar goals... maybe we 
should get in touch. Let me write you privately as well.

Best,
Guido Fratesi


On 05/04/2012 03:16 PM, Giuseppe Mattioli wrote:
>
>> 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
>

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it