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
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 la
The 'x' script should take care of the selection complex/real version for
you.
Oleg
On Friday, December 19, 2014, Zhu, Jianxin 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 lapw
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
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