Dear all I'm trying to perform some xspectra calculations. The QE/Doc/INPUT_XSPECTRA guide says:
>The code needs the 1s radial core wavefunction (for the 1s state in the >absence of a core-hole) in input. This is necessary to calculate the XAS >matrix element. Where can I get such wfc? Do I need to perform an all-electron calculation with lda1.x? Thanks 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 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100315/edb8ff6f/attachment.htm
