Re: [SIESTA-L] Denchar showed wrong result., Why?

Hi,Marcos I will try to calculate it according to your suggestion. And I am also trying Alex Voznyy's code. He has modified the code which is belong to Siesta. For example, modified version of Andrei Postnikov’s XCrysDen conversion tool, rho2xsf converts to CUBE instead. And also meshsubs.F file w

Re: [SIESTA-L] Br GGA pseudopotential

Dear Jonas, You can generate Br pseudo by the code ATOM which is provided by the siesta distribution. You can use e.g. the following input file: # pg Br tm2 3.00 n=Br c=pb 0.0 0.0 0.0 0.0 0.00.0 64 40 2.00