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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 Espresso fans,<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 would like to make a series of calculations in different lattice parameter values. <o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>If I understand correctly, the atomic positions should be in units of the lattice parameter "a" (default) in order for them to stay the same for every 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'>So, I assume each Cartesian coordinate in Ang should be a fraction of lattice parameter: X/a<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'>But, does the lattice parameter should be in bohr (like in celldm(1)) or in Ang as well ?<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'>Thank you<o:p></o:p></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><b><span style='font-family:"Candara","sans-serif";color:#00B0F0'><o:p> </o:p></span></b></p><p class=MsoNormal style='text-align:left;direction:ltr;unicode-bidi:embed'><b><span style='font-family:"Candara","sans-serif";color:#00B0F0'><o:p> </o:p></span></b></p><p class=MsoNormal dir=RTL><span lang=HE style='font-family:"Arial","sans-serif"'><o:p> </o:p></span></p></div></body></html>