[Pw_forum] structure optimization with LDA+U

Jun Dai jdai3 at mail.ustc.edu.cn
Thu May 14 10:38:36 CEST 2009


Dear QE users,
I tried to do a vc-relax optimization within LDA+U, but there's an error saying
"pseudopotential not yet inserted", so is it possible to do optimizations with
lda+u in QE, if yes, how? Thanks. 




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Best regards,
Jun Dai

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 J. Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: jdai3 at mail.ustc.edu.cn
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