[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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