>Hi Srekar, Hello Sir Paulatto, >which example are you talking about?
in example 11 , scf calculation of isolated neutral Al is performed. suppose i want to do similar calculation for isolated Al+ ion, i gave input parameters as nelec=2, OCCUPATIONS 2.0 0.0 0.0 0.0 0.0 0.0 is this correct? is it necessary to generate a new Al+ pseudopotential with occupations card reading as nl l occ 3S 0 2.00 3P 1 0.00 3D 2 0.00 sincerely, Sreekar Guddeti BTech+MTech E.Physics IIT Bombay India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090915/9046339a/attachment.htm
