[Pw_forum] problems with programme stopping

[Stefano de Gironcoli]

Problem  wit relaxation: this is a error that occurred more often that 
one would have liked during structural relaxation when the shape of the 
potential energy surface was not very parabolic.
The new version of pw uses a more robust version of bfgs algorithm that 
should overcome these problems.

Problem with stress calculation:
stress tensor is a quantity that converges poorly with cutoff, are you 
sure the values of ecutwfc and/or ecutrho are sufficiently large ?

Stefano de Gironcoli

Mousumi Upadhyay wrote:

>Dear All,
>
>            In PWSCF, am running some structural relaxation jobs.
>there, most of the times, the jobs are stopping with an error 
>msg,
>
>                                                                                          
>     entering subroutine stress ...
>                                                                                
>          total   stress  (a.u.)                         (kbar)     P= 
>-943.01
>  -0.00641098   0.00000000   0.00000000       -943.09      0.00      0.00
>   0.00000000  -0.00641098   0.00000000          0.00   -943.09      0.00
>   0.00000000   0.00000000  -0.00640934          0.00      0.00   -942.85
>                                                                                
>     searching for next position (pslinmin)...
>     Eold  =   -798.02648163
>     Etot  =   -798.02650981
>     DEold =     -0.00005398
>     DEtot =     -0.00322997
>     linmin: 3rd order interpolation
>                                                                                
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from linmin : error #         2
>     unexpected error
> 
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>
>
>  
>