Dear Wien2k users
I am little bit confused with the definition of the calculated optical property
components. For instant, Im_epsilon_xx; what is the correct definition of this?
Is this the "IM_epsilon along x-direction when the external electric field is
parallel to x-direction?"
Further, if I
Since I don't have a system with Rocks and qsub, I cannot be of much
help. That looks like it might be a Grid Engine error and not a WIEN2k
error, so you might get better help resolving that error on a Grid
Engine mailing list [1] or a Rocks mailing list [2].
It looks like qsub doesn't allow
I don't know everything about SO. You can read more about the
EFG-MATRIX is a NULLMATRIX error in the posts at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03446.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04411.html
Dear Prof. Victor and Prof. Gavin,
thanks for your reply. The script sent by Prof. Gavin works fine. I
just kept , editor ="noeditor" in my .bashrc file. Now the editor is not
opening. However, while running this script there was error as given below
(although it is not connected with the error
On Tue, Sep 19, 2017 at 07:57:36AM +0800, venkatesh chandragiri wrote:
> Dear Prof. Gavin,
>
> Thank you again for the script to create the input for initso_lapw and it
> works fine now. However, the initso_lapw is asking to edit the following
> files.
>
> 1. case.inso
>
> 2. case.in1
>
> 3.
Dear Prof. Blaha/WIEN usersSorry incomplete message was sent by mistake. We are
trying to set up a small cluster for WIEN2K , by using one server and 4 nodes,
all i5 intel desktops. We have successfully installed Rocks 6.2 and WIEN2K
16.1. We are finding problem in que setting. We are using
Dear Prof. Blaha/WIEN usersWe are trying to set up a small cluster for WIEN2K
on Rocks, by using one server and 4 nodes, all i5 desktops
Sent from my Samsung Galaxy smartphone.___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear Shalika,
Alternatively, you may use the package OrthoOpt
available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
This package automatically determines the orthorhombic or monoclinic
lattice parameters a,b,c (the monoclinic angle is fixed).
You can try this for
I forgot, you may be right that WIEN2k can only plot one band character
at a time. To plot more than one, you might need to create your own
plot using a graphing software (like Origin, gnuplot, matlab, etc.) or
use Spaghetti-primavera. See the unsupported page for Spaghetti-primavera:
11 and 12 correspond to dxz and dyz (not quite t2g in cubic sym.). Ideally, I
would like to have a fatband for dxz and another (different color) for dyz.
What I found is even though line 11 (jatom jtype ...) is repeated, only the
last line will be plotted, it can easily be checked by setting
Without knowing the new i7-7700K myself, a few recommendations:
You do NOT need more memory than 64 GB (in fact we have at most 32 GB on
our workstations). If a calculation requires that much memory, the
single processor speed is too slow anyway.
I'd go for the I7, because it has faster
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