Dear Olga,There are README files inside example directories to help you understand what is happening:In vdw example.."The Thomas-Fermi and von Weizsacker approximation is usedto simplify the full calculation done in ph.x. It is expectedthat this simplified calculation gives results deviatingabout 20% comparing to that of the full one(checked formethane and benzene)."cheers,emine kucukbenli, SISSA, Italy ? ?
--- On Wed, 9/9/09, Olga Sedelnikova <xomiakk at gmail.com> wrote: From: Olga Sedelnikova <[email protected]> Subject: [Pw_forum] vdw To: pw_forum at pwscf.org Date: Wednesday, September 9, 2009, 12:53 PM Dear all, I cannot find any documentation about vdw code. Please describe basic approaches used for polarizability calculations. Examples 33 and 34 illustrates how to use ph.x and vdw.x to calculate polarizability of methane molecules. But results do not agree esecially for static value. Which method is better? Thank you, Olga -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090909/82acdf2c/attachment.htm
