Respected Peter Blaha and wien2k users
I am working on 30 atom structure with no symmetry present. when i am
trying to calculate d states splitting for Ru with following case.inq
file (x qtl -band -up)
-9.0 3.0 Emin Emax
30 number of atoms
1 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
2 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
3 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
4 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
5 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
6 -2 0 0 iatom,qsplit,symmetrize,locrot
4 0 1 2 3 nL, l-values
7 2 1 2 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
-0.6795 -0.2185 0.1643
-.1921 0.517 -0.1568
8 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
9 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
10 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
11 2 1 2 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
-0.2203 -0.7218 -0.1529
-0.4813 -0.1829 -0.1806
12 2 1 2 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
0.6715 0.4586 -0.1752
-0.220 -0.7217 -0.1528
13 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
14 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
15 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
16 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
17 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
18 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
19 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
20 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
21 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
22 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
23 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
24 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
25 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
26 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
27 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
28 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
29 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
30 -2 0 0 iatom,qsplit,symmetrize,locrot
2 0 1 nL, l-values
it give me error
ERROR: more than 25 atoms not supported
0.005u 0.038s 0.00.09 33.3% 0+0k 0+16io 0pf+0w
what should i do?
Bushra
UC Davis,CA
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