The next wien2k version will support a -band switch like:
x joinvec -band
Regards
Peter Blaha
Am 10.09.2021 um 01:51 schrieb Rubel, Oleg:
Dear Marcus,
I just locked into ${WIENROOT}/x script. Here is the relevant part:
case joinvec:
set exe=joinvec
set dopara=1 para=para
cat <$def
4,'
No, at least not if your parent structure is a cubic perovskite.
You should consider the different symmetries when you place your
dopands. You should catch and compare eg:
Put two C atoms "as close as possible"; "as far as possible" or the
intermediate case.
Find out the 3 possible differen
Dear Prof. Peter Blaha,
Thank you for your kind response!!
The system is orthorhombic in my case. May I follow the same procedure for
this also ?
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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1) For lapw0, you do not need to have multiple nid00027:1, you can use
nid00027:24
2) What mpi are you using? BLACS_LIBNAME:mkl_blacs_intelmpi_lp64 is for
Intel mpi (impi library), and will fail with others.
3) Do you have the right fftw (fftw_2) for fftw3?
4) If all you are changing is the WIEN_MP
Respected sir,
I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
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