Thanks for your reply , It's very kind of you ,I will try your it again following you suggestion
2009/3/12 Gabriele Sclauzero <sclauzer at sissa.it> > > yumin qian wrote: > > Sorry for confuse you , After checking the input and output file , I > > found that I also did a LiVO2 crystal calcualtion with the same > > problem, the input file I posted is for LiNiO2 and the output file I > > posted is for LiVO2 , here is the complete input and output file from > > the same calcualtion > > This does not help me to help you... why didn'y you post the full input > file from the > beginning? > > > > > > > > > ============================================================================== > > atom number 5 relative position : -0.1652 0.2839 0.5083 > > charge : 2.371448 > > magnetization : 1.554551 > > magnetization/charge: 0.655528 > > constrained moment : 1.800000 > > > > > > I also changed lambda from 1 to 5 and the final magnetic moment > > changed from 1.55 to 1.50 > > It sounds strange to me that it decreases if you increase lambda, should be > the opposite. > > > so the parameter lambda seems have no impact on the final magnetic > > moment, there should be something wrong with my calcualtion but I can't > > spot this error. > > Maybe a state with such a high local magnetization (consider that you have > only 2.37 > "local electrons") is energetically quite unfavored and putting the penalty > with this > lambda is not enough. > You can try to increase more lambda. If it doesn't work, maybe there's some > other problem > I cannot see. > > GS > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090313/bc587e39/attachment.htm
