Dear all I want the calculate the properties of potassium titanate. And I want to use the pw91 functionals for the whole caculation. But I find the peseudopotential for K is something different with the Ti and O. From the name of pp, we could see functionals for K is different from Ti and O. Do you think I could use K.pz-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/K.pz-sp-van.UPF>with the O.pw91-van_ak.UPF and Ti.pw91-sp-van_ak.UPF to describe the potassium titanate. Actually I want to use pw91 functionals for the calculation. How could I deal with the K+?
thank you for reading any hints will be deeply appreciated vega -- ================================================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090324/1969b600/attachment-0001.htm
