<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Hi dear all,<br data-mce-bogus="1"></div><div>I have a problem with making MoO3 input file for scf calculations.<br data-mce-bogus="1"></div><div>I have the cell parameters and atomic positions in crystal.<br data-mce-bogus="1"></div><div>How can I make the right input file with them?<br data-mce-bogus="1"></div><div>cell parameters are<br data-mce-bogus="1"></div><div>a(Angestrom)= 3.9624<br data-mce-bogus="1"></div><div>b= 13.860<br data-mce-bogus="1"></div><div>c=3.9671<br data-mce-bogus="1"></div><div>and positions are:<br data-mce-bogus="1"></div><div>Mo 0.08503 0.10133 0.25<br data-mce-bogus="1"></div><div>O 0.0348 0.22120 0.25<br data-mce-bogus="1"></div><div>O 0.5211 0.08807 0.25<br data-mce-bogus="1"></div><div>O 0.5219 0.4361 0.25<br data-mce-bogus="1"></div><div>Thank you in advance.<br data-mce-bogus="1"></div><div>H. Asadi<br data-mce-bogus="1"></div><div>K. N. Toosi university of technology<br data-mce-bogus="1"></div></div><br />--
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