may be your allegedly "non-magnetic" material is actually magnetic? (or at least predicted to be so by the XC functional you are using ...) SB
On May 16, 2010, at 4:31 AM, Padmaja Patnaik wrote: > Dear all > > I have the following doubt. Is it possible that in a non magnetic sample, > when i perform the scf calculations with a small value of starting > magnetization (starting_magnetization=0.5) for each type of atom in the > sample, then the final value of 'total magnetization' obtained will be some > positive value? I expect that 'total magnetization' to be zero irrespective > is the starting magnetization value as the sample is non-magnetic. > > Regards > > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100516/762adc56/attachment.htm
