[Pw_forum] "Wrong atomic coordinates" message

[Sergey Levchenko]

Hi!

I've encountered a peculiar problem. I want to run PWSCF 3.2 for the
following atomic system:

Li 0.5 0.5 0.5
H 0.5 0.0 0.0

lattice vectors (fcc):

0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

alat=7.555754 bohr

I specify ibrav = 0, and nosym true. But the program crashes right at the
beginning with the message:

from setup : error #              1
Wrong atomic coordinates

I get the same message with ibrav=2.

What could be the problem?

Thank you.

Sincerely,

Sergey Levchenko,
University of Pennsylvania.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070911/d5e77498/attachment.html>