[Wien] Regarding bandstructure calculation in WIEN2k 17.1

[mohaddeseh abbasnejad]

Dear Gavin Abo,

Thank you very much for your help.
I could solve it.
However, I can not have the PostScript format in the w2web. However,
it saves correctly.
Is there any way to have it?

Regards,
Mohaddeseh

On 4/20/18, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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
>
>


-- 
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Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad

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