[SIESTA-L] problem for siesta-2.0 compilation.

Dear All, I tried to compile siesta-2.0 with pgi 6.0 compilor under x86-64 environment. With arch.make file that tested for siesta-1.31, i can compile the siesta-2.0 package without any complain. But siesta-2.0 cannot finish any computation even for simple h2o energy caclulation. All error infor

Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

Oh sorry, I should have looked at this page: http://staff.aist.go.jp/t-ozaki/vps_pao2006/vps_pao.html There plenty of pseudos available for most elements, so just useful to take core radii from wrote: Dear Vasilii, thank you for the information. Yes, there are some input file templates availab

Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

Dear Vasilii, thank you for the information. Yes, there are some input file templates available together with ADPACK sources, so I can take cutoff radii. Unfortunately, not all the elements I need are available. I put below the link for other users to make use of this: http://staff.aist.go.jp/t-

Re: [SIESTA-L] Construction of GGA pseudopotential from LDA inputdata

I think that you could use the radii from Dr. Ozaki's database of pseudopotentials for OpenMX. Since the method is essentially the same, and the database is said to be more or less tested, everything should be OK, although I didn't have the time to try this myself yet. You can find the parameters