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<div class="moz-cite-prefix">1) Select GGA during init_lapw (or
later by modifying case.in0) [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07478.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07478.html</a>
]<br>
<br>
As described in section "4.5.6 Orbital potentials" on page 47 in
the WIEN2k 14.2 usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ]:<br>
<br>
2) Create case.inorb and case.indm (or indmc if the calculation is
complex) [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07655.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07655.html</a>
]<br>
3) Run the spin-polarized calculation with the -orb flag:
runsp_lapw -orb [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05434.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05434.html</a>
]<br>
<br>
On 5/29/2015 5:55 AM, Sayah Jamal wrote:<br>
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cite="mid:CA+WgmbhaVsFRWX+b_HO9HJzyZTqSe4KHxTuaN8_FyW+5MweWTQ@mail.gmail.com"
type="cite">
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<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px">Dear Prof. Blaha and users</pre>
<pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6000003814697px">
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Can anyone tell me the steps to be carried out for GGA+U method<br>
<div><span style="font-size:13px"><br>
</span></div>
<div><span style="font-size:13px">Thanks in advance</span></div>
<div><span style="font-size:13px"> Regards</span><br>
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