[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
...........
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