Thank you for your response. Will check as per your advise. Padmaja Patnaik
Research Scholar Dept of Physics IIT Bombay Mumbai, India Message: 2 Date: Sun, 16 May 2010 18:22:14 +0200 From: Stefano Baroni <[email protected]> Subject: Re: [Pw_forum] Doubt in starting magnetization value To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <B0126248-9A70-49EA-B5AD-194E1D785145 at sissa.it> Content-Type: text/plain; charset="iso-8859-1" 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.html ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 35, Issue 29 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/f1e2fd13/attachment.htm
