[Wien] How to use LDA+U?

[zhylimin at sohu.com]

Dear Wien users & developers,<p>I have recently done some calcuations on AlN doped with Er. LDA+U method<p>is used to treate Er 4f electrons. Here are my operations step by step:<p>1. A directory named AlN is created;<p>2. input-files such as AlN.struct, AlN.inst, AlN.indm and AlN.inorb is created.<p>3. init_lapw (GGA, no add-inversion and spin-polarized are selected in this step);<p>4. [hust at icesword AlN]$ runsp_lapw -orb<p> 	LAPW0 END<p> 	LAPW1 END<p> 	LAPW1 END<p> 	LAPW2 END<p> 	LAPW2 END<p>	after LAPW2, SCF terminated without LAPWDM and LCORE...etc steps. I do know if my operations<p> is correct. Could you tell me the detail steps on how to us LDA+U method?<p>Thank you for your helpl<p>Regards,<p>Zhang
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