[Wien] Extra vertical lines in bandstructure in spaghetti

[Sergio Castillo Robles]

Hi, thank you for your response,

I changed the data toler value from 1.d-07 to 1.d-05 by myself, and
recompiled with ./siteconfig, R Compile/Recompile, S Select program,
spaghetti

but the problem still persist.

Who should i send the files to?

Thanks for your answer and your time

Regards


2018-02-19 20:29 GMT-08:00 Gavin Abo <gsabo at crimson.ua.edu>:

> What did you change the data toler value to?  The 1.d-07 [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html
> ] to 1.d-05 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
> /msg16402.html ]?
>
> You used bz_lin.patch [ https://github.com/gsabo/WIEN2
> k-Patches/tree/master/17.1 ] or changed bz_lin.f yourself (by hand)?
>
> How did you recompile?  make clean, make, cp spaghetti .. or ./siteconfig,
> R Compile/Recompile, S Select program, spaghetti?
>
> It may be that nobody can help further without having a case.struct and
> case.klist_band to reproduce the bandstructure like last time [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15781.html
> ].
>
>
> On 2/19/2018 3:23 PM, Sergio Castillo Robles wrote:
>
>> Hi dear Wien users,
>>
>> I would appreciate any help you could give me to solve this problem:
>>
>> I am running the latest version of wien2k, 17.1 in a computer with
>> Processor (CPU):   Intel(R) Core(TM)2 Extreme CPU Q6850 @ 3.00GHz
>> Speed:  1,998.00 MHz
>> Cores:  4 RAM: 2.0 GiB
>> OS:  Linux 2.6.31.14-0.8-default x86_64
>> System:  openSUSE 11.2 (x86_64)
>> KDE:  4.3.5 (KDE 4.3.5) "release 0"
>> SUSE Linux 4.4.1 gcc-4_4-branch revision 150839
>>
>> The problem occurs when i plot the bandstructure in wien2k following
>> the steps as the UG suggests, in the graph there are a bunch of
>> vertical lines between the M and K points, and the same lines appears
>> when i select the k-path with xcrysden. I have tried changing the value
>> in the bz_lin.f file as someone suggests but the issue continues.
>>
>> What is generating this extra lines?
>>
>> Thanks for your time. Best regards.
>>
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