[Pw_forum] "Wrong atomic coordinates" message
Sergey Levchenko
levuser at gmail.com
Tue Sep 11 21:37:05 CEST 2007
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.
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