[Wien] "case.energy"

[Peter Blaha]

1) First two lines are the energy parameters for each l and LO and each atom

2)  66 is the number of basisfunctions (compare to case.output1 for each k-point)

Am 31.03.2011 14:28, schrieb guohuaihong:
> Dear wien2k users:
>
> "case.energy" file contains eigenvalues of all k-points as we know. But some lines
> are puzzling to me.
>
> i.e. in the "case.energy" as given below,
>
> (1) What does the 1st two lines mean?
> (2) The 1st K vector is given in 3rd line, followed by index number "1", "66", # of bands
> and weight. What does "66" means? How does the wien2k get this "66"?
>
> Please give me some tips. Thanks!
>
> Sincerely,
>
> H.H.Guo
>
> =============================================Al.energy===========================================================
> 200.30000200.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000  0.30000
>    0.30000  0.30000999.00000999.00000997.00000 -4.27500999.00000999.00000999.00000999.00000999.00000999.00000
>   0.000000000000E+00 0.000000000000E+00 0.000000000000E+00         1    66    13  1.0
>             1  -4.27557308151550
>             2  -4.27557308151550
>             3  -4.27557308151549
>             4 -0.320332984815293
>             5   1.42199292760371
>             6   1.42199292760372
>             7   1.42199292760372
>             8   1.53061714600298
>             9   1.53061714600299
>            10   1.53061714600299
>            11   1.70184039879129
>            12   1.93420513481993
>            13   1.93420513481993
>   0.121951219512E-01 0.121951219512E-01-0.121951219512E-01         2    66    13  8.0
>             1  -4.27557540199731
> .........................................
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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