[Wien] initial projections for wien2wannier with spin orbital coupling

[Zhu, Jianxin]

Dear Elias and Oleg,

Thanks a lot for your thoughts.


For the non-spin-orbit coupling case, w2w runs immediately after lapw1.
Therefore, if the eigenvectors generated by lapw1 are real, the real
version of w2w will be used.

For the spin-orbit coupling case, w2w should run after lapwso. Is it
possible that the eigenvectors generated by lapwso are complex, even if
the eigenvectors generated by lapw1 are real (which is the case when
inversion symmetry is present)?

I looked into the source lines and found the eigenvector array defined in
the lapwso is complex.
It is simply this observation that makes me wonder as to whether w2w or
w2wc is picked up for the SOC but with inversion symmetry case. (Of
course, I have no concern when a physical system lacks inversion symmetry
at the first place, where w2wc is picked up for sure.)

Best regards,

Jianxin


On 12/20/14 9:48 AM, "Elias Assmann" <elias.assmann at gmail.com> wrote:

>On 12/20/2014 02:52 AM, Oleg Rubel wrote:
>> The 'x' script looks into the structure file and determines which
>> version to execute:
>>
>> set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0
>> 0") {getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c=
>> ""}}}}}};END{print c}'`
>> if !($?cmplx) then
>>    set cmplx=$cmplx1
>>    if($cmplx == c ) set cmplx2='-c'
>> endif
>>
>> 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.
>
>All true.  Œw2w¹ will still need the Œ-so¹ switch though, and to be
>called separately for Œ-up¹ and Œ-dn¹.
>
>Note that the real/complex versions expect different vector files, so I
>think it will *not* be okay to run (complex) Œw2wc¹ on a (real) vector
>generated by Œlapw1¹.
>
>
>	Elias
>
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