> 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>