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 > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? 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> -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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>
