[Pw_forum] PAW pseudopotential with gipaw reconstruction

[Giuseppe Mattioli]

> 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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