Dear Paolo, Thanks very much for your help. But this does'nt solve my problem. I know there are
-Murnagham EOS -Second order Birch-Murnagham EOS -Third order Birch-Murnagham EOS Please I would like you to have a look at the ev. f90 file in pwtools folder and from the way the EOS are? written, to identify the meaning of the following EOS in this file: -Birch 1 -Birch 2 Do they mean: -Second order Birch-Murnagham -Third order Birch-Murnagham? ? In which case we should not lead to a value of B' for second order(usally equal to 4 for this EOS). Does the Murnagham in this file has the same meaning as in the page ?http://en.wikipedia.org/wiki/Birch?Murnaghan_equation_of_state? ? Your answer is of great help for me. Thanks in advance. ******************************* Bertrand SITAMTZE YOUMBI Laboratory of material sciences Department of Physics University of Yaound? I-Cameroon ***************************** --- En date de?: Lun 15.2.10, Paolo Giannozzi <giannozz at democritos.it> a ?crit?: De: Paolo Giannozzi <giannozz at democritos.it> Objet: Re: [Pw_forum] Fw : Help on ev.x procedures!!! ?: "PWSCF Forum" <pw_forum at pwscf.org> Date: Lundi 15 f?vrier 2010, 15h49 Bertrand SITAMTZE wrote: >? Please can somebody help in giving the four EOS use in this file? most of what you need is here: ???http://en.wikipedia.org/wiki/Birch?Murnaghan_equation_of_state > What is the unit of the fitting pressure in this file? I think it is KBar > Is it correct to have negative pressure? for expanded systems (V > V_0), it is P. -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ 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/20100216/72205184/attachment.htm
