[Wien] Regarding bandstructure calculation in WIEN2k 17.1

[Gavin Abo]

There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the 
post [1] that you can use (or band.patch and scf.patch [5,6] at [7] 
could be used instead).

If you choose to use the patch files.  The following is what I do.

First, I go to [7].  I click on band.patch on the webpage, then I click 
on the Raw button followed by getting the url from the bar of my web 
browser (Firefox).  In other words, the url:

https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch

Then in the terminal on my Linux system using the obtained url, I do for 
example:

username at computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec
username at computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch
...
2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63]
username at computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch
...
2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114]
username at computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl 
band.patch
patching file band.pl
username at computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl 
scf.patch
patching file scf.pl

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html 
(The text of the code in the post can be copied and pasted into a text 
editor to create the band.pl and scf.pl files)
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html
[7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1

On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote:
>
> Dear experts,
>
> Hello,
>
> Recently, I have installed WIEN2k version 17.1.
> After I installed it successfully, I tried to test it running 
> different tasks.
> Every things went as well. However, I could not do bandstructure 
> calculations.
> In fact, when doing lapw1 -band command, it looks for the file with 
> inc prefix in the another directory than
> the one I am doing calculations in.
> I was wondering if you can help me solving the problem.
> Thanks in advance.
>
> Regards,
> Mohaddeseh

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180419/62f4e642/attachment.html>