> >> ewind=1.d0, >> epsproj=1.d-3, >> nz1 = 1 > > Most probably the calculation is not converged with respect to these > three parameters. Try increasing ewind, decreasing epsproj and > increasing nz1. Typical values are ewind=3.d0, epsproj=1.d-6, nz1=5 or > 10 > > Andrea >
Ok, the calculation with these parameters gives a better band structure. Thanks -- ================================================ Gabriel Aut?s | phone:+33 (0)1 69 08 30 07 CEA Saclay | fax : +33 (0)1 69 08 84 46 DSM/DRECAM/SPCSI | email: gautes at cea.fr Batiment 462 | 91191 Gif sur Yvette Cedex FRANCE ================================================
