[Pw_forum] [Error in routine checkallsym (1)], during md run

[Allen Majewski]

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 at 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
majewski at phys.ufl.edu

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