Hi Y Fang,
you have to add input_dft = "PBEsol" to the SYSTEM namelist. the source code controlling this part is in Modules/functionals.f90 Modules/input_parameters.f90 hope it helps andrea > Hey; > Anyone know how to control the xc functional used in the > scf calculation?I cant find the variable in the input to adjust > this. And where are the file in the source code that describe > different functionals,we want to change pbe to pbesol if possible. > Thank you! > Y Fang > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
