[Wien] LDA+U in pressure

心 陈 qfchenxin at yahoo.com.cn
Fri Dec 1 08:08:23 CET 2006


Dear users:
  When computing energy band,in what situation will we use LDA+U or GGA+U.
Could you tell me the difference between them?
  I am troubled with the value of U ,when I compute Hg chalcogenides in LDA+U in high pressure. I don't know how to set the U ,whether is it the same as the value in ambient pressure? There is no experimental results in high pressure.
  Thank you in advance.
  Best wishes.
                                                                                        Mary

 		
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