Dear all At first ... I'm a newbie on solid state physics, so excuse-me for any stupid misunderstandings.
A fellow of mine asked me to test the pseudo potentials he had generated for calculating ZnO properties with siesta. By the way, when I try to run the program with a standard basis set the error I get is: reinit: ----------------------------------------------------------------------- reinit: System Name: ZnO reinit: ----------------------------------------------------------------------- reinit: System Label: ZnO reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Zn Atomic number: 30 Species number: 2 Label: O Atomic number: 8 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Semicore shell(s) with -6 electrons included in the valence for Zn Ground state valence configuration: 2s02 2p04 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source siesta 082391B2 Unknown Unknown Unknown siesta 08196668 Unknown Unknown Unknown siesta 081E7F44 Unknown Unknown Unknown siesta 081E59B6 Unknown Unknown Unknown siesta 080C17F6 Unknown Unknown Unknown siesta 081705B2 Unknown Unknown Unknown siesta 0804821A Unknown Unknown Unknown siesta 086DFBF6 Unknown Unknown Unknown siesta 08048111 Unknown Unknown Unknown Reading pseudopotential information in formatted form from O.psf Zn must be in PAO.Basis (it has semicore states) Stopping Program from Node: 0 Ok ... If I set my basis set by the PAO.Basis block I can run the program, but the energies are so high. The first thing I thought was I could have a bad .psf file or a mismatching between my basis and the pseudopotencials, but when I asked my fellow about which basis he did used he answered that was only the standard one. He sent me his fdf file and I could not run the program with it. Does anybody knows what´s happening!? Great Thanks to all
