[Pw_forum] obtain k-point for band structure calculation

ehsan targholi targholi at gmail.com
Thu Feb 6 12:31:58 CET 2014


hi
Q.E users
I am trying to calculate band structure of graphene . but i dont know how i
can set the k-point for bands calculation's . i calculate relax cal. with
automatic k_point . and output of this cal. give the k_point in cart. coord
. in units 2pi/alat or crystal coord. how i can convert this k_point to
conventional K-point that used in normal input file of pw.x calculation?
output file of relax calculation is attached.



best regard
ehsan
graduate student of iust
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140206/5010d692/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.out
Type: application/octet-stream
Size: 46775 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140206/5010d692/attachment.obj>


More information about the users mailing list