Hi, > i am trying to use gradient-corrected pseudo > potentials for O in TiO2. > according to the INPUT_PW file , the XC functional > is read from PP's file > .so why do i have this error among an scf > calculation : > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from readpp : error # 2 > inconsistent DFT read > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% It is very famous error message (please have a look at the forum archive) and means that you try to use pseudopotentials with different XC-functionals. As example for Ti you use PBE XC-functional, but for O- LDA based PsP. Use PsPs with the same XC-functional.
Bests, Eyvaz. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
