[Wien] different eigenvalues at the same k point

[Yongbin Lee]

 Hi,
 You should add 'orb' in your band calculation. 
 So it had to be  'x lapw1 -band -up -orb -p' not 'x lapw1 -band -up -p'

  Yongbin

> Dear users,
>     I got the different eigenvalues at (0,0,0) from case.klist and
case.klist_band. I think this
>  is unreasonable, maybe I have something wrong with my process.
> I am doing GGA+U calculations for pure ZnO, U(Znd)=7.5eV
> runsp_lapw -p -orb -cc 0.001 -ec 0.0001,
> After that I got the eigenvalues at (0,0,0) for up spin are
> K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE  371LOs:  34  RKM= 6.98  WEIGHT= 1.00  PGR:
>        EIGENVALUES ARE:
>         -5.3728632   -5.3726646   -5.3720193   -5.3720193   -5.3720013
>         -5.3720013   -1.0604865   -1.0117592   -0.3038482   -0.3038479
>         -0.3021278   -0.2924885   -0.2924884   -0.2485623   -0.2485622
>         -0.2355277   -0.2355277   -0.2295515   -0.1254418    0.1735083
>          0.1735085    0.2235002    0.2259273    0.2259274    0.3317865
>          0.6572532    0.8743296    1.2174851    1.2174853    1.3120212
>          1.3126602    1.3126614    1.4813955    1.6015259    1.6015262
>          1.7272975    1.7272977    1.7333897    1.8434873    1.9786480
>        ********************************************************
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.22593
> 
> Then I calculated the band structure
> 'x lapw1 -band -up -p' 
> I found the eigenvalues in case.output1up are
> K=   0.00000   0.00000   0.00000   GAMMA
>       MATRIX SIZE  371  WEIGHT= 2.00  PGR:
>      EIGENVALUES ARE:
>      -5.3728631   -5.3726644   -5.3720192   -5.3720192   -5.3720012
>      -5.3720012   -1.0604835   -1.0064367   -0.1393203   -0.1148119
>      -0.1148116   -0.1086308   -0.1007132   -0.1007131   -0.0109564
>      -0.0109563    0.0066803    0.0066803    0.0235110    0.2286371
>       0.2286373    0.2787604    0.2875916    0.2875918    0.3318913
>       0.6578704    0.8795310    1.2226986    1.2226988    1.3120498
>       1.3149472    1.3149484    1.4930243    1.6279692    1.6279695
>       1.7430521    1.7449112    1.7449114    1.8470804    1.9802465
>             0 EIGENVALUES BELOW THE ENERGY  -10.00000
>        ********************************************************
> So if I enter the fermi energy 0.22593 in ZnO.insp, I will get the metalic
band structure.
> But according to  the ZnO.scf and DOS(do not need recalculate lapw1) it is
semiconductor, 
> and in fact it should be semiconduter.
> What's wrong with my calculation? Have you found some strange? Any suggestions
will
>  be appreciated.
> yours sincerely,
> hongxia
> 
>  
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