[Pw_forum] XYZ format
Saleem Ayaz
saleemayaz_hu at yahoo.com
Thu Oct 10 20:49:50 CEST 2013
Dear users
When I make structure file for QE calculation I convert cif file to XYZ format and take the atomic positions from there but these atomic positions are not look to be in angstrom. for example some atomic positions of amino acid. The correct atomic positions of first C atom are 0.442, 0.612, 0.803 (Ang) .
Can I use these positions?
ATOMIC_POSITIONS {?}
C 11.861079793 2.966803800 8.127280110
O 12.509781978 3.985469800 7.796265486
O 11.516617567 2.651456000 9.302285237
C 11.377184932 2.032458000 7.026801667
H 11.452545578 1.096162600 7.340394469
N 12.229684621 2.211333800 5.820824411
H 13.094780045 2.076324000 6.097637810
H 12.186990774 3.124234000 5.410443708
H 11.963240449 1.545058000 5.294298226
...........
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131010/7bced470/attachment.html>
More information about the users
mailing list