[Wien] initial projections for wien2wannier with spin orbital coupling
Oleg Rubel
orubel at lakeheadu.ca
Sat Dec 20 02:52:50 CET 2014
You are right, Jianxin.
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.
I hope this will help.
Oleg
On Fri, Dec 19, 2014 at 8:36 PM, Zhu, Jianxin <jxzhu at lanl.gov> wrote:
> Oleg,
>
> Are you meaning that if I run first
> x lapw1
> x lapwso
>
> x w2w will automatically decide the complex/real version for me?
> 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?
>
> I know the scripts like run_lapw for the self consistency can
> automatically decide real/complex for me.
>
> Sorry for being slow.
>
> Jianxin
>
> Sent from my BlackBerry 10 smartphone on the Verizon Wireless 4G LTE
> network.
> *From: *Oleg Rubel
> *Sent: *Friday, December 19, 2014 5:30 PM
> *To: *A Mailing list for WIEN2k users
> *Reply To: *A Mailing list for WIEN2k users
> *Subject: *Re: [Wien] initial projections for wien2wannier with spin
> orbital coupling
>
> The 'x' script should take care of the selection complex/real version for
> you.
>
> Oleg
>
> On Friday, December 19, 2014, Zhu, Jianxin <jxzhu at lanl.gov> wrote:
>
>> Hi Elias,
>>
>> For the spin-orbit coupling (but non spin-poalrized) case, we usual have
>> the following for the charge self-consistency run
>>
>> x lapw1
>> x lapwso
>> x lapw2 -so -c
>>
>> In the wien2wannier90 user guide, I see there is an option of "-c" for
>> w2w. In the above situation, should we use this option
>>
>> x w2w -c
>> (It is equivalent to run w2wc case.def)?
>> I tend to do so (by thinking the wave function can be complex) but I am
>> not sure.
>>
>>
>> In the case without inversion symmetry, since I have
>> x lapw1 -c
>> x lapwso -c
>> x lapw2 -so -c
>> for the charge self-consistency, I do use
>> x w2w -c (after running x lapw1 -c, and x lapwso -c)
>> for initial projection Amn.
>>
>>
>> Thank you in advance for the explanation.
>>
>>
>> Jianxin
>>
>>
>> --
>> #################################
>> Jian-Xin Zhu, Ph.D
>> Theoretical Division, MS B262
>> Los Alamos National Laboratory
>> Los Alamos, New Mexico 87545
>> Phone: (505) 667 2363 (T-4);
>> (505) 667 6602 (CINT)
>> Fax: (505) 665 4063
>> Email (main): jxzhu at lanl.gov
>> Email (backup): physjxzhu at gmail.com
>> URL: http://theory.lanl.gov
>> #################################
>>
>>
>>
>>
>>
>> On 12/12/14 4:02 AM, "Elias Assmann" <elias.assmann at gmail.com> wrote:
>>
>> >On 12/12/2014 07:34 AM, Zhu, Jianxin wrote:
>> >> 1/ runsp_c_lapw –so is one way for spin-orbit coupling but
>> >> non-spin-polarized case.
>> >
>> >runsp_c does a *spin-polarized* calculation where up and dn are
>> >*constrained* to be equal.
>> >
>> >> Elias has also suggested the following way after faking the spin
>> >> polarized calculation --
>> >> $ x w2w -so -up && x w2w -so -dn
>> >> $ cp CASE.eig CASE.eigup
>> >> $ cp CASE.eig CASE.eigdn
>> >> $ x wannier90 -so
>> >
>> >I think you are referring to this message
>> ><
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11327.ht
>> >ml>.
>> > This is just due to a minor bug in the ‘wannier90’ wrapper script.
>> >Anyway, it applies to non-SP SO cases, and so should not be relevant
>> here.
>> >
>> >> 2/ For the initial projection, the following order may be more
>> >> consistent with the Bloch wavefunction in the spin space (spinor).
>> >
>> >Let me note that the order of orbitals is completely up to your
>> >preference (it will make no difference to the calculation).
>> >
>> >> From: 李志 <zhili at hfut.edu.cn <mailto:zhili at hfut.edu.cn>>
>> >> Firtsly, I do a spin polarization calculation with SOC, and zero
>> >> local magnetic moment, i.e. runsp_c_lapw -so
>> >>
>> >> Then, preparew2w_dir wannier
>> >>
>> >> init_w2w -up
>> >>
>> >> However, 26 inital projections are requied, and we just 7+5+1=13
>> >> orbiatls basis.
>> >
>> >With SO, it is not possible to treat “up” and “dn” states separately.
>> >You need to define 13*2=26 Wannier functions; Amn and Mmn will be
>> >computed for the “up” and “dn” parts and then added, i.e.
>> >
>> >Amn = Amn(up) + Amn(dn)
>> >Mmn = Mmn(up) + Mmn(dn)
>> >
>> >> So, I should type into f,d,and s-orbitals two times,i.e.:
>> >>
>> >> 1:f
>> >>
>> >> 1:f
>> >>
>> >> 1:d
>> >>
>> >> 1:d
>> >>
>> >> 1:s
>> >>
>> >> 1:s
>> >>
>> >> correct?
>> >
>> >That looks correct. For brevity, I would write it as
>> >
>> >1:s,p
>> >1:s,p
>> >
>> >
>> > Elias
>> >_______________________________________________
>> >Wien mailing list
>> >Wien at zeus.theochem.tuwien.ac.at
>> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >SEARCH the MAILING-LIST at:
>> >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
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>
>
> --
> --
> Oleg Rubel
> Scientist, Thunder Bay Regional Research Institute
> Adjunct Professor, Dept Physics, Lakehead University
> 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
> Phone: +1-807-7663350
> Fax: +1-807-3441948
> E-mail: orubel at lakeheadu.ca
> Homepage: http://www.tbrri.com/~orubel/
>
>
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