[Pw_forum] Error running bands.x / dos.x
Sunny Gupta
sunnyguptatechiisc at gmail.com
Fri Mar 3 00:45:08 CET 2017
Hi
My name is Sunny and I was trying to calculate the matrix elements of
momentum operator using lp=.true. as well as the symmetry of bands using
lsym=.true.
My system is a MoS2 supercell with a single sulfur vacancy in -1 charge
state. I am able to successfully do the scf calculations but while either
running postprocessing bands.x or dos.x, I am getting this error.
Error in routine checkallsym (2):
not orthogonal operation
This error pops right at the start even before qe reads the pseudopotential
files. It will be great if anyone can help me in this!!
Thanks in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170302/6289ecab/attachment.html>
More information about the users
mailing list