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@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec
username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ 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@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@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl
band.patch
patching file band.pl
username@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
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