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

[Paolo Giannozzi]

You shouldn't use symmetry in MD simulations: set nosym=.true.

Paolo

On Sat, Nov 5, 2016 at 3:21 AM, Allen Majewski <almno10 at ufl.edu> 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 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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>



-- 
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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