Dear Wenmei, I usually look at the output of the all-electron calculation and choose an energy close to the ae orbital energy. Once I manage to generate the pseudopotential I go as far away as possible from that reference without upsetting the code.
Hope this helps... Hande On Tue, 12 Aug 2008, [gb2312] ?????? wrote: > > Dear all: > > I want to generate my own RRKJ type ultrasoft pseudopotential with > atomic code in PWSCF, > I encountered a very confusing situation: > > when I chose -0.20Ry as the second energy used to pseudize the 5s orbit, > the ld1.x always complains : > ================================================= > from gener_pseudo : error # 1 too many nodes > ================================================= > however if I change the energy to be -0.50Ry, the corresponding complain > disappeared. > > How should I choose these energy parameters to generate a good > pseudopotential and how should I have a > correct understanding of these parameters? > > Thanks very much . > > Wenmei > > My &inputp file is also listed as : > > 64D 3 2 10 0.00 1.00 2.004D 3 2 0 -0.20 1.00 2.005S 1 0 > 2 0.00 2.00 2.505S 1 0 0 -0.50 2.00 2.505P 2 1 3 0.00 > 2.66 2.985P 2 1 0 -0.20 2.66 2.98 > > > > > > _________________________________________________________________ > ?????????????????????????????? > http://cnweb.search.live.com/video/results.aspx?q=%E5%8F%AF%E7%88%B1%E7%8C%AB%E5%92%AA&Form=MEVHAA -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
