[Pw_forum] Differences in the QE Inputs when generated form .CIF, .XYZ and cif2input script.

[Mohammed Ghadiyali]

Dear All,
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: alpha_helium_QE_2.in). 
And if I use cif2input script in /PW/tools/ I get different input again (attached file: alpha_helium_modifyied.in) after changing the _atom_site_ to _atom_site_type_symbol, as described in previous post/s on the forum. The reason this bothers me is, when visualized in XCrySDen they look different and have different Wigne-Sitz cell.
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
The reason for this differences? It would be wonder full if some one can explain this behavior.
Regards,Ghadiyali Mohammed Kader,Dept. of Physics,University of Mumbai. 		 	   		  
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