The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Hum, probably a forces/stress convergence problem; check the value of 
tolmxf/tolvrs keywords...

But giving a right answer is difficult !
What about the Netiquette requirements (Abinit version, input files, paw 
files, ...) ?

Marc Torrent

occupierliu@yahoo.com.cn a écrit :
> Dear abiniters:
>    I've create a series PAW potentials for PbTiO3 by Vanderbilt USPP package 
> following ABINIT tutorial. For geometry optimisation of cubic PbTiO3, these 
> work well, and the optimized lattice constant a=7.4546 Bohr as well as Bulk 
> modul B=199.2981 GPa which have a very agreement with experimental data. But 
> when I perform the geometry optimisation of tetragonal PbTiO3 with these 
> potentails, the abinit program crashed due to the parameter dilatmx. Even if  
> dilatmx was increased from 1.05 to 1.20, the program still can't work well. 
> Since I have perform the geometry optimisation successfully using the same 
> input file with norm-conserving pseudopential downloaded from the abinit 
> website, I just wonder whether the PAW potential is only suitable for the 
> structral optimisation of the cubic crystal rather than tetragonal crystal or 
> other crystal with lower symmetry.
>    
>    With best regards,
>   
>    Liu