<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 12 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>Dear all,<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>I want to calculate equation of state (E-V curve) with Quantum Espresso.<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>What is the procedure to do so ? <o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>I think to calculate the total energy of different lattice parameters and then fit to analytic equation of state.<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>1. Do I additionally to compressing (setting smaller and smaller values for lattice parameter) need to calculate energy for lattice parameters larger than equilibrium ? <o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>2. If yes, then what sense does expanding the unit cell mean regarding to experiment ? <o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'> Or is it done just to improve the statistics of the fit ?<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>3. Do I have to do relax or vc-relax runs to optimize atomic positions at each lattice parameter ?<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>Thanks for you kind help,<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><o:p> </o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>David<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><span lang=HE dir=RTL style='font-family:"Arial","sans-serif"'><o:p> </o:p></span></p></div></body></html>