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
...........
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