[Wien] A problem with case.spaghetii_ene

[Gavin Abo]

Using buggy Wien2k 11.1 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04518.html]?

On 11/18/2013 4:19 AM, 膏药 wrote:
> Dear wien users,
> I'm trying to calulate a case with the space group of No.12,C2/m
> When I want to draw its bandstructure, I meet a problem.
> To show the question, I made a case.klist_band only with three 
> k-pionts (1,0,0)(0,1,0)(0,0,1) as below:
> case.klist_band
> 600 0 0 600 1.0 -7.0 1.5
> 0 600 0 600 1.0
> 0 0 600 600 1.0
> END
> When in the LDA case(without SOC), its case.spaghetii_ene shown:
> case.spaghetti_ene
> bandindex: 1
> 0.36324 0.00000 -0.57789 0.00000 -93.66323
> 0.09080 0.20585 0.00000 0.67123 -93.66323
> 0.36324 0.00000 0.57789 1.34245 -93.66323
> The first three columns are carthesian coordinates of k-pionts. I 
> think it makes sence because its first three columns are the same as 
> BR2_REC in case.outputd
> case.outputd
> ------------BR2_REC-----------
> 0.36324 0.00000 -0.57789
> 0.09080 0.20585 0.00000
> 0.36324 0.00000 0.57789
> But when in the LDA+SOC case, its case.spahetti_ene changes:
> case.spaghetti_ene
> bandindex: 1
> 0.00000 0.00000 -1.15577 0.00000 -93.76035
> 0.09080 0.20585 0.00000 1.17747 -93.76035
> 0.72648 0.00000 0.00000 1.84564 -93.76035
> Its first three columns are different from BR2_REC and BR1_REC.
> Both cases are non-spinpolarized, and the case.struct doesn't change.
> So, why k-pionts' carthesian coordinates change?
> I'm sorry my English is not good, perhaps it is difficult to read.
> Thanks a lot.
>
> Di Wang
> Graduate student,
> China, Nanjing University
> Email:523001136 at qq.com