Hi all,
pw.x halted with this error during an md calculation, just after the
first set of new atomic positions was printed.
Curiously, the error is not thrown if I reduce ecutwfc, ecutrho to
60,600 respectively. An otherwise identical input file works perfectly
with reduced cutoffs. Increasing ecut results in the error too.
Here is the input file, if you'd like to
see:http://pastebin.com/raw/J41Pfrkj <http://pastebin.com/raw/J41Pfrkj>
Here is the error message:
majewski@hadron > tail -n20 md.ecut100.out
kinetic energy (Ekin) = 0.13110616 Ry
temperature = 600.00000000 K
Ekin + Etot (const) = -547.94402322 Ry
Ions kinetic stress = 5.94 (kbar)
6.05 -1.19 -1.76
-1.19 5.94 -1.99
-1.76 -1.99 5.84
Linear momentum : -0.0000000000 0.0000000000 0.0000000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine checkallsym (1):
some of the original symmetry operations not satisfied
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--
*Allen Majewski*
------------------
http://www.phys.ufl.edu <http://www.phys.ufl.edu/%7Emajewski>
Department of Physics
University of Florida, NPB B164
[email protected]
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