On Tue, 2009-03-24 at 05:05 +0100, Stefano de Gironcoli wrote: > Dear Vega, > > > THe pseudo K.pz-sp-van.UPF has been generated with the vanderbilt > code. you can > likely find the corresponding input in the Vanderbilt website. > It should be easy to modify it by replacing the LDA PZ functional with > pw91.
stefano, unfortunately, it is not that easy. the vdb atomic code requires a different polynomial fitting procedure for GGAs than for LDA. one has to tweak the input a little bit more and most of the time, also include some additional constraints to avoid unphysical negative densities as a result of the different fitting. once you have one GGA functional, you can usually regenerate all of them with the same parameters, as well as an LDA potential. cheers, axel. > don't forget to test the new pseudo in some simple system before > trusting it. > hope this helps, > stefano > - > Stefano de Gironcoli -SISSA and DEMOCRITOS > > > Quoting vega lew <quantumdft at gmail.com>: > > > 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 > > ****************************************************************************************************************** > > > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
