No, for spacegroups with two settings, where one setting has inversion
symmetry and the other one does not, wien2k supports only the
"inversion-setting".
This saves a factor of 4 in computer time, so why would you want to do
it in the other setting. Convert your positions into the proper setti
I don't think anybody can help you with this info.
For sure, yuu cannot do in w2web only this runsp command, but must have
done also some previous steps in a similar way as on the command line.
This task should work in the same way, both in w2web and at the command
line, but somewhere there m
Generally, it is advised to run SCF without SOC first. Also, I have seen
some ghost states appear in SOC calculations with additional LO where you
don't need them.
I hope this helps
Oleg
On Jul 2, 2014 9:12 AM, "liumin" wrote:
> Dear Prof . Blaha and all:
>
> I have a LDA+U+SOC calculation wit
Dear Prof . Blaha and all:
I have a LDA+U+SOC calculation with wien2k_13.1, I have two different methods
by using LDA+U+SOC:
the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec 0.1
-cc 0.0001 -NI, the task can run successfully.
However, When I used the command step by
4 matches
Mail list logo
