[SIESTA-L] PSEUDO

Dear All, I am doing calculation on HgTe Bulk structure.I would like to use spin polarisation option .Must I generate Spin polarised pseudopotential for this calculation ?(Ex: cas or pbs).When I generate test the transferebility with the command grep 'd' OUT I have the message Binary

[SIESTA-L] fractional valence for H

Dear Users/Developers of SIESTA, I would like to ask whether is it possible to use fractional valence charge for H (Zval=0.75 instead of 1.0, for instance)? It would be neccesary to saturate the dangling bonds at partially ionic surface. Yours, Adam Gali

Re: [SIESTA-L] Problem about compilering siesta

Dear Sir, Your compiler does not support em64t. You need l_fce_pc_8.1* (notice the e after fc!) Regards, Eduardo On Sun, 2005-06-12 at 11:50 +0800, Mingsu Si wrote: Dear Sir. I changed the single quotes around the brackets by double quotes in the atom.f file. Then I compile it. There is