You shouldn't use symmetry in MD simulations: set nosym=.true. Paolo
On Sat, Nov 5, 2016 at 3:21 AM, Allen Majewski <[email protected]> wrote: > 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 > > 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] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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