Dear all,
When calculating DOS with SOC, is it correct to do
x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
x tetra -up -so
x tetra -dn -so
or should we run lapwso also?
Best,
Gary
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Hello again,
We tried this but it did not solve the problem. It seems as if there is
something wrong with how the alm_buf, blm_buf etc are handled. So we keep
working on it.
Cheers
Den tors 2 maj 2019 kl 13:27 skrev Gary Amini :
> Thank you!
> We will try it and report back!
>
>
like you have confirmed what was previously thought [
> >>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg18447.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=N5szi
Dear all,
We are interested in obtaining the ALM, BLM and CLM coefficients.
However, we have noticed that lapw2 -almd gives very different results if
we run the serial or parallel versions of Wien2k. The difference is up to a
factor of 10^10.
Is this a bug, or is it not yet possible to run lapw2
Dear all,
Hi!
We want to use DFT+U for a system of 6 atoms, but only apply U to two.
These are equivalent, so in the struct file we have
ATOM -1: X=0.2500 Y=0.7500 Z=0.11574000
MULT= 2 ISPLIT= 8
-1: X=0.7500 Y=0.2500 Z=0.88426000
for the
5 matches
Mail list logo
