On 2009/03/22 Sunday 09:58:46 ?? wrote: > By looking at the CELL_PARAMETER, we see that the crystal loose the > symmetry of orthorhombic but simply triclinic. > > Can we do VC-relax by keeping the previous symmetry? maybe the variable 'cell_dofree' in namelist 'CELL' is something your are looking for. However, this option is not a robust enough, and it is not recommend to use it.
you can try to restart with the cell parameters you got and ignore the divergence of symmetry. >CELL_PARAMETERS (alat) > 0.496579626 0.283698921 -0.001038829 > -0.496579626 0.283698921 -0.001038829 > 0.000000000 -0.002166536 0.600253523 CELL_PARAMETERS (alat) 0.496579626 0.283698921 [0] -0.496579626 0.283698921 [0] 0.000000000 [0] 0.600253523 this is only a suggestion, I didn't try it out, so may be incorrect. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090322/79875e47/attachment.htm
