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.
alpha_helium_QE.in
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