Dear Cao The link refers to a prehistoric version of pw and seems to have nothing to do with your problem... I cannot say more without looking at your input file.
Giuseppe On Tuesday 15 November 2011 15:24:24 Cao TF wrote: > Dear Giuseppe Mattioli > Thank you very much for your kind replay . When I relax the > structure, the calculation process stops here iteration # 4 ecut= > 30.00 Ry beta=0.70 Davidson diagonalization with overlap. And I google > it and have found this > http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can > not fully understand it, so it appears to me that there in a problem in my > calculation. -- ******************************************************** - 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>
