The ABINIT Users Mailing List ( CLOSED )

[occupierliu@yahoo.com.cn]

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