<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear Kada,<br><br><font face="Tahoma" size="2"><b><span style="font-weight: bold;">>From:</span></b> kada galami <physolde@yahoo.fr><br><b><span style="font-weight: bold;"></span></b></font><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top"> <br>> 1- we do the calculation of elastic propreties only with ibrav= 0<br><br>Not necessarily, it may depend on system considered and a strain applied. <br>As example, for an orthorhombic strain (for B2 structure) you can use ibrav by default.<br><br>>2- i read about the input ibrav= 0 <br>>we have to put only the celldm(1)<br><br>Correct.<br><br>> and the cell parameters<br>> where i can get the cell parameter, i think have somthing with basic
vectors<br><br>Take your basis vectors for undistorted lattice and multiply by the strain matrix. <br>Do not forget to transform your atomic positions in the same manner.<br><br>Thanks Stegano G. for the explanation how to apply CELL_PARAMETRS with ibrav=0.<br><br>Bests,<br>Eyvaz.<br><br> <br></td></tr></tbody></table>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div>
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