At the top are the energy-parameters E_l for each atom for the
APW-expansion of u_l(r,E_l) (first line) and for the LOs (second line).
Then comes the first k-point (0,0,0). It had a basis size of 219 and 44
eigenvalues (in Ry) follow. Then the next k-point, ....
On 11/04/2013 07:24 AM, sonusha...@iitmandi.ac.in wrote:
Respected Sir
Thanks for your kind and quick reply.
I have one more problem regarding case.energy file. I am doing
calculations for half metallic compounds. After running SCF there are two
energy files case.energyup and case.energydn which I am going to use as
input files in Boltztrap code. I want to know the meaning of different
numbers in these lines and what they are indicating? This output below
corresponds to case.energydn
200.60479200.60479200.67530 0.60479 0.60479 0.60479 0.60479 0.60479
0.60479 0.60479 0.60479 0.60479 0.60479 0.00000
0.60479 0.60479 0.67530999.00000997.00000
-3.44000997.00000999.00000999.00000999.00000999.00000999.00000
200.60479200.60479200.82833 0.60479 0.60479 0.60479 0.60479 0.60479
0.60479 0.60479 0.60479 0.60479 0.60479 0.00000
0.60479 0.60479 0.82833999.00000997.00000
-2.60944997.00000999.00000999.00000999.00000999.00000999.00000
200.60479200.60479198.95184 0.60479 0.60479 0.60479 0.60479 0.60479
0.60479 0.60479 0.60479 0.60479 0.60479 0.00000
0.60479 0.60479 -1.04816999.00000997.00000997.00000
1.00479999.00000999.00000999.00000999.00000999.00000
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 219
44 1.0
1 -3.42926916127842
2 -3.42926916127841
3 -3.42926916127841
4 -3.42552278990602
5 -3.42552278990602
6 -3.42552278990602
7 -2.58453995536921
8 -2.58453995536920
9 -2.58453995536920
10 -1.02982408922402
11 -1.02982408922401
12 -1.02982408922401
13 -1.02805354704536
14 -1.02805354704535
15 -0.149218544856836
16 0.472443516034220
17 0.472443516034220
18 0.472443516034220
19 0.529942271185180
20 0.529942271185180
21 0.669900541795882
22 0.669900541795882
23 0.669900541795892
24 0.782795428280753
25 0.782795428280753
26 0.782795428280753
27 0.813980332791802
28 0.813980332791802
29 0.915385914080617
30 0.915385914080617
31 1.04993629079142
32 1.10551165723348
33 1.10551165723348
34 1.10551165723348
35 1.33828401348552
36 1.33828401348553
37 1.33828401348553
38 1.50695468225415
39 1.50695468225415
40 1.50695468225415
41 1.52203353536859
42 1.85602423915944
43 1.85602423915946
44 2.26540048383969
and so on....
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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