<div dir="ltr">You are right, Jianxin.<div><br></div><div>The 'x' script looks into the structure file and determines which version to execute:</div><div><br></div><div><div><font face="monospace, monospace">set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0 0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c= ""}}}}}};END{print c}'`</font></div><div><font face="monospace, monospace">if !($?cmplx) then</font></div><div><font face="monospace, monospace"> set cmplx=$cmplx1</font></div><div><font face="monospace, monospace"> if($cmplx == c ) set cmplx2='-c'</font></div><div><font face="monospace, monospace">endif</font></div></div><div><br></div><div>The earlier version of w2w was executed without the 'x' script and users had to select between complex/real version with the '-c' option, if I recall it correctly.</div><div><br></div><div>I hope this will help.</div><div><br></div><div>Oleg</div><div><div class="gmail_extra"><div><div class="gmail_signature"></div></div>
<br><div class="gmail_quote">On Fri, Dec 19, 2014 at 8:36 PM, Zhu, Jianxin <span dir="ltr"><<a href="mailto:jxzhu@lanl.gov" target="_blank">jxzhu@lanl.gov</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
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Oleg,</div>
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Are you meaning that if I run first </div>
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x lapw1</div>
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x lapwso</div>
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x w2w will automatically decide the complex/real version for me?</div>
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<span style="font-size:initial;text-align:initial;line-height:initial">If this is the case, I don't see the necessity to provide a "-c" option in the wien2wannier user guide for "x w2w". Physically, I think the eigenvectors generated from lapwso should be
complex so that I tend to use "x w2w -c". Am I wrong here?</span></div>
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I know the scripts like run_lapw for the self consistency can automatically decide real/complex for me.</div>
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Sorry for being slow.</div>
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Jianxin</div>
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Sent from my BlackBerry 10 smartphone on the Verizon Wireless 4G LTE network.</div>
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<div><b>From: </b>Oleg Rubel</div>
<div><b>Sent: </b>Friday, December 19, 2014 5:30 PM</div><span class="">
<div><b>To: </b>A Mailing list for WIEN2k users</div>
</span><div><b>Reply To: </b>A Mailing list for WIEN2k users</div>
<div><b>Subject: </b>Re: [Wien] initial projections for wien2wannier with spin orbital coupling</div>
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<br>
<div>The 'x' script should take care of the selection complex/real version for you.
<div><br>
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<div>Oleg<br>
<br>
On Friday, December 19, 2014, Zhu, Jianxin <<a href="mailto:jxzhu@lanl.gov" target="_blank">jxzhu@lanl.gov</a>> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
Hi Elias,<br>
<br>
For the spin-orbit coupling (but non spin-poalrized) case, we usual have<br>
the following for the charge self-consistency run<br>
<br>
x lapw1<br>
x lapwso<br>
x lapw2 -so -c<br>
<br>
In the wien2wannier90 user guide, I see there is an option of "-c" for<br>
w2w. In the above situation, should we use this option<br>
<br>
x w2w -c<br>
(It is equivalent to run w2wc case.def)?<br>
I tend to do so (by thinking the wave function can be complex) but I am<br>
not sure.<br>
<br>
<br>
In the case without inversion symmetry, since I have<br>
x lapw1 -c<br>
x lapwso -c<br>
x lapw2 -so -c<br>
for the charge self-consistency, I do use<br>
x w2w -c (after running x lapw1 -c, and x lapwso -c)<br>
for initial projection Amn.<br>
<br>
<br>
Thank you in advance for the explanation.<br>
<br>
<br>
Jianxin<br>
<br>
<br>
--<br>
#################################<br>
Jian-Xin Zhu, Ph.D<br>
Theoretical Division, MS B262<br>
Los Alamos National Laboratory<br>
Los Alamos, New Mexico 87545<br>
Phone: <a href="tel:%28505%29%20667%202363" value="+15056672363" target="_blank">(505) 667 2363</a> (T-4);<br>
<a href="tel:%28505%29%20667%206602" value="+15056676602" target="_blank">(505) 667 6602</a> (CINT)<br>
Fax: <a href="tel:%28505%29%20665%204063" value="+15056654063" target="_blank">(505) 665 4063</a><br>
Email (main): <a>jxzhu@lanl.gov</a><br>
Email (backup): <a>physjxzhu@gmail.com</a><br>
URL: <a href="http://theory.lanl.gov" target="_blank">http://theory.lanl.gov</a><br>
#################################<br>
<br>
<br>
<br>
<br>
<br>
On 12/12/14 4:02 AM, "Elias Assmann" <<a>elias.assmann@gmail.com</a>> wrote:<br>
<br>
>On 12/12/2014 07:34 AM, Zhu, Jianxin wrote:<br>
>> 1/ runsp_c_lapw –so is one way for spin-orbit coupling but<br>
>> non-spin-polarized case.<br>
><br>
>runsp_c does a *spin-polarized* calculation where up and dn are<br>
>*constrained* to be equal.<br>
><br>
>> Elias has also suggested the following way after faking the spin<br>
>> polarized calculation --<br>
>> $ x w2w -so -up && x w2w -so -dn<br>
>> $ cp CASE.eig CASE.eigup<br>
>> $ cp CASE.eig CASE.eigdn<br>
>> $ x wannier90 -so<br>
><br>
>I think you are referring to this message<br>
><<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11327.ht" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11327.ht</a><br>
>ml>.<br>
> This is just due to a minor bug in the ‘wannier90’ wrapper script.<br>
>Anyway, it applies to non-SP SO cases, and so should not be relevant here.<br>
><br>
>> 2/ For the initial projection, the following order may be more<br>
>> consistent with the Bloch wavefunction in the spin space (spinor).<br>
><br>
>Let me note that the order of orbitals is completely up to your<br>
>preference (it will make no difference to the calculation).<br>
><br>
>> From: 李志 <<a>zhili@hfut.edu.cn</a> <mailto:<a>zhili@hfut.edu.cn</a>>><br>
>> Firtsly, I do a spin polarization calculation with SOC, and zero<br>
>> local magnetic moment, i.e. runsp_c_lapw -so<br>
>><br>
>> Then, preparew2w_dir wannier<br>
>><br>
>> init_w2w -up<br>
>><br>
>> However, 26 inital projections are requied, and we just 7+5+1=13<br>
>> orbiatls basis.<br>
><br>
>With SO, it is not possible to treat “up” and “dn” states separately.<br>
>You need to define 13*2=26 Wannier functions; Amn and Mmn will be<br>
>computed for the “up” and “dn” parts and then added, i.e.<br>
><br>
>Amn = Amn(up) + Amn(dn)<br>
>Mmn = Mmn(up) + Mmn(dn)<br>
><br>
>> So, I should type into f,d,and s-orbitals two times,i.e.:<br>
>><br>
>> 1:f<br>
>><br>
>> 1:f<br>
>><br>
>> 1:d<br>
>><br>
>> 1:d<br>
>><br>
>> 1:s<br>
>><br>
>> 1:s<br>
>><br>
>> correct?<br>
><br>
>That looks correct. For brevity, I would write it as<br>
><br>
>1:s,p<br>
>1:s,p<br>
><br>
><br>
> Elias<br>
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</blockquote>
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<br>
<br>
-- <br>
<div dir="ltr">--<br>
Oleg Rubel<br>
Scientist, Thunder Bay Regional Research Institute<br>
Adjunct Professor, Dept Physics, Lakehead University<br>
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada<br>
Phone: <a href="tel:%2B1-807-7663350" value="+18077663350" target="_blank">+1-807-7663350</a><br>
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