[Wien] A problem with case.spaghetii_ene
膏药
523001136 at qq.com
Mon Nov 18 12:19:20 CET 2013
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
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