[Wien] case.energyup and case.energydn files

[Peter Blaha]

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, sonusharma at 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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-- 

                                       P.Blaha
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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: blaha at theochem.tuwien.ac.at    WWW: 
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