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<body class='hmmessage'><div dir='ltr'>Dear All,<div><br></div><div>I interested in looking in the properties of the Helium 3, so for the same reason I am using the .CIF files for the creation of the input file via Virtual Nano Lab (Free version for the academic users). The problem is it giving me very different QE inputs .i.e. if I use the .CIF file for creation of QE Input directly I get this input file (attached file: alpha_helium_QE.in) and if I convert it in to .XYZ file and use it or creation of the QE Input, than I get this input (attached file: <span style="font-size: 12pt;">alpha_helium_QE_2.in</span><span style="font-size: 12pt;">). </span></div><div><br></div><div><span style="font-size: 12pt;">And if I use cif2input </span>script<span style="font-size: 12pt;"> in /PW/tools/ I get different input again (attached file: </span>alpha_helium_modifyied.in<span style="font-size: 12pt;">) after changing the _atom_site_ to _atom_site_type_symbol, as described in </span><span style="font-size: 12pt;">previous post/s on the forum. The reason this bothers me is, when </span>visualized<span style="font-size: 12pt;"> in XCrySDen they look different and have different Wigne-Sitz cell.</span></div><div><span style="font-size: 12pt;"><br></span></div><div>Also, every QE Input file generated seems to ignore the temperature and pressure values given in the .CIF file (attached file: alpha_helium.cif), while considering Helium as He4 and not He3. Paper used for crystallographic data is: DOI: 10.1103/PhysRev.110.775</div><div><br></div><div>The reason for this differences? It would be wonder full if some one can explain this behavior.</div><div><br></div><div>Regards,</div><div>Ghadiyali Mohammed Kader,</div><div>Dept. of Physics,</div><div>University of Mumbai.</div> </div></body>
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