<meta http-equiv="content-type" content="text/html; charset=utf-8"><span class="Apple-style-span" style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation". And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. <div>
<br></div><div>What does "an unrestricted, general way" mean?<br></div><div>What is the general procedure for doing LDA+U caluclation?</div><div><br></div><div>The way I used to do LDA+U is to first generate structure file. Then initialize. Finally, I will edit case.indm and case.inorb according to my materials. Is it correct or not? Or should I always turn on Spin-Orbit coupling?</div>
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