Thanks for your reply. As I have tried for +/-15% but still it is not giving the bulk modulus only pressure derivative can be taken out.So could anyone please tell me where I should make the changes? thanks in advance.
with regards ----- Original Message ---- From: Yurko Natanzon <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Saturday, 21 June, 2008 7:02:17 PM Subject: Re: [SIESTA-L] rgarding Bulkmodulus I'd recommend rather +/- 3% of the equilibrium volume. I've used this tool: http://www.fhi-berlin.mpg.de/th/fhi98md/toolkit/murn.tar It works well for noncubic lattices also. 2008/6/21 Sushil Auluck <[EMAIL PROTECTED]>: > hi, > bulk modulus is defined near the equilibrium volume. > so calculate total energies around 15% of the eq. volume > s.auluck > > -- > ........................................................................ > Prof. Sushil Auluck Phone:+91-512-6797092/6148 > Department of Physics +91-512-6798177(Home) > > Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 > (UP) Fax :+91-512-6790914 India > E-mail:[EMAIL PROTECTED] > ................................................:[EMAIL PROTECTED] > http://www.iitk.ac.in/phy/People/phy_facvis.html > http://www.iitk.ac.in/phy/New01/profile_SA.html > ........................................................................ > -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED] Download prohibited? No problem. CHAT from any browser, without download. Go to http://in.messenger.yahoo.com/webmessengerpromo.php/
