[Pw_forum] a question about LDA+U

rjxiao rjxiao at blem.ac.cn
Tue Nov 2 16:55:13 CET 2004

Dear Stefano de Gironcoli,

Thank you very much. It really does work! By reading your detailed README file,I understand this method further.But I also found a little bug in the espresso-2.1. When plus u is used in the calculation, the projwfc.x can not run successfully.An error "array has already allocated" appears.If plus u is not used,projwfc.x can run without any interruption. I just insert a line "deallocate (swfcatom)" in the projwfc.f90 to slove it.But I think you may have a better way to fix this problem.
Thanks a lot. 

Best regards,

Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences

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