[Wien] "case.energy"
guohuaihong
hhguo at imr.ac.cn
Thu Mar 31 14:28:39 CEST 2011
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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