change into a directory where you have a case.struct file.
Can you open it using:
xcrysden --wien_struct case.struct
If yes, then xcrysden is properly installed. If you do not see the view
structure button in w2web, you have to kill w2web and restart it again:
ps -ef|grep w2web # this giv
Xi stands for the magnetic susceptibility. Its value can be found in
case.xim. Its contribution to the shielding is given in :NMRXIM and it
is already added in the NMRTOTxxx value.So do NOT add it a second time.
Regards
Am 26.04.2019 um 07:10 schrieb ??:
Dear wien2k experts,
I am trying
Dear wien2k experts,
I am trying to calculate chemical shifts of several Li compound (LiF, LiCl,
LiBr, LiI) by wien2k, for the purpose of reproducing results in literature. (
https://www.sciencedirect.com/science/article/pii/S1090780718302428?via%3Dihub
)
I find the last line in case.outpu
I have followed your suggestion and it is working except the xcrysden is
not linked, can not view structures.
dps@dps-lab:~$ whereis xcrysden
xcrysden: /usr/bin/xcrysden /usr/lib/xcrysden /usr/share/xcrysden
/home/dps/WIEN2K/xcrysden /usr/share/man/man1/xcrysden.1.gz
XCRYSDEN_TOPDIR=/usr/share/xc
Let me expand slightly. I talked about this with Peter, and neither of us
was familiar with using -almd (or dmft). Therefore we could not know if it
was right/wrong with -p as we did not know what to check.
The hope when I sent the email was that a user of this part of the code
would respond. Alas
Yes, almd -p does not work currently. The lapw2para command needs to be
altered so the vector files are combined in the same way that -qtl does. I
am currently on travel, but probably someone else can provide a patch.
_
Professor Laurence Marks
"Research is to see what everybody else has seen,
All the documentation I have seen only show or talk about the serial
commands when using -alm and -almd:
https://github.com/jeandiehl/wannier-proj/blob/master/doc/wannier-proj_manual.pdf
https://github.com/TRIQS/triqs_0.x/blob/master/doc/user_manual/wien2k/TutorialDmftproj.pdf
The mpi for -qdm
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
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