Dear Sir,
Thank you very much for your suggestions sir and definitely, i will follow
accordingly and get success.
On Sun, Mar 11, 2018 at 5:29 AM, Gavin Abo wrote:
> Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS):
>
> ubuntu@ubuntu:~$ lsb_release -a
> No LSB modules are a
Dear WIEN2k community,
I know that spin-orbit coupling in 4d and 5d is important,
but how important is SOC for 3d and 4f elements?
Yours
Pablo de la Mora
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During execution of band structure task
at command x lapw1 -band
i am getting following message
Commandline: *x lapw1 -band *
Program input is: *""*
At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0
That w2web error with gfortran is due to bugs in the band.pl and scf.pl
files. You need to apply the fixed files given in the mailing list
archive [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-July/026651.html ,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.ht
Dear Pablo
It really depends on the property you are considering:
1. In terms of chemical bond, the effect of SO on 3d and 4f elements
will be negligeable.
2. In terms of spectroscopy it can be significant if you have access to
d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for
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