Thanks for your reply , It's very kind of you ,I will try your it again following you suggestion<br><br>
<div class="gmail_quote">2009/3/12 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im"><br>yumin qian wrote:<br>> Sorry for confuse you , After checking the input and output file , I<br>> found that I also did a LiVO2 crystal calcualtion with the same<br>> problem, the input file I posted is for LiNiO2 and the output file I<br>
> posted is for LiVO2 , here is the complete input and output file from<br>> the same calcualtion<br><br></div>This does not help me to help you... why didn'y you post the full input file from the<br>beginning?<br>
<div class="im"><br>><br>><br>> ==============================================================================<br>> atom number 5 relative position : -0.1652 0.2839 0.5083<br>> charge : 2.371448<br>
> magnetization : 1.554551<br>> magnetization/charge: 0.655528<br>> constrained moment : 1.800000<br>><br>><br>> I also changed lambda from 1 to 5 and the final magnetic moment<br>
> changed from 1.55 to 1.50<br><br></div>It sounds strange to me that it decreases if you increase lambda, should be the opposite.<br>
<div class="im"><br>> so the parameter lambda seems have no impact on the final magnetic<br>> moment, there should be something wrong with my calcualtion but I can't<br>> spot this error.<br><br></div>Maybe a state with such a high local magnetization (consider that you have only 2.37<br>
"local electrons") is energetically quite unfavored and putting the penalty with this<br>lambda is not enough.<br>You can try to increase more lambda. If it doesn't work, maybe there's some other problem<br>
I cannot see.<br><br>GS<br><font color="#888888">--<br></font>
<div>
<div></div>
<div class="h5"><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br>
<a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>P.O.Box 603 Beijing 100190<br>China <br><br>