Hi,<br><br>LDA+U is one of orbital dependent methods. So to run a LDA+U calculation, firstly you must create input files for the orbital dependence potentials. The templates for these files are <b>case.indm</b> and <b>case.inorb</b> within the <b>SRC_templates</b> directory of the wien2k package. Once you have these files in your current directory (modify them as you want), use the command "<b>runsp_lapw -orb</b>" to launch yỏu LDA+U calculation. Note, you must run spin-polarized calculation in order to use orbital potential.<br>
<br>More detail instructions and explanations can be found in the "userguide" handbook for wien2k which can be downloaded from <a href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a><br>
<br>Cheers!<br><br><br><div class="gmail_quote">2011/12/20 Bakhtiar ul Haq <span dir="ltr"><<a href="mailto:bakhtiarjadoon@gmail.com">bakhtiarjadoon@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Hi Dear wien users,<br>Can anyone tell me the steps to be carried out for GGA+U method. I can carry out calculations using at LDA and GGA level only. <br clear="all"><br>
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