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.
It is of course recommended to use the latest WIEN2k version because of
the bugs found since WIEN2k 13.1 [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].
If you want to leave the code untouched, you could try changing the
EDITOR line in your .bashrc file (note: remember to open and
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. case.outsymso
4. case.klist
Hence, kindly let me know (paste the script lines) to avoid the
Dear Prof. Gavin,
thanks for your script.
*(note: If the text editor opens of case.inso or case.in1 for example stop
the initso_lapw script from finishing, then the editor lines might need
commented out in initso_lapw or make_inso_lapw. )*
Being experimentalist, I was poor in handling the
For the (100), (101), (102), and (103), you could try a for loop in bash
[
https://stackoverflow.com/questions/24366305/how-to-write-a-bash-script-with-a-for-loop-that-creates-multiple-text-files-with
]; for example:
create_initso_inputfile.sh
Dear Wien2k users,
I want to run the SO caculations to plot the energies for different angles
of M-axis orientations. So I have re-initilize the SO calcualtions for each
M-axis using "initso_lapw" and need to submit the job in each time in a
queue using a pbs script. But this takes me a lot of
8 matches
Mail list logo
