[Wien] Egap =0 in outputtrans file for spin down case
sonusharma at iitmandi.ac.in
sonusharma at iitmandi.ac.in
Mon Nov 4 08:39:21 CET 2013
Respected Sir
Thanks for your valuable and quick reply.
My next problem is that I am using this case.enrgydn file in boltztrap
code and my input is given below:
WIEN # Format of DOS. Either WIEN for to use WIEN
like case.struct and case.energ
0 0 0 0.0 # isetfermi idebug setgap gapchange
0.80514 0.0005 0.4 26.0 # Fermilevel (Ry), deltae, ecut, number of
valence electrons
CALC # CALC (calculate expansion coeff, Eq.(p1), NOCALC (read from file)
5 # lpfac, number of latt-points per k-point
BOLTZ # run mode (only BOLTZ is supported)
0.15 # efcut. energy range of chemical potential
around efermi that is used
1000. 10. # Tmax, temperature grid
0.4 # Energyrange of bands given individual DOS
output sig xxx
TETRA # scheme to obtain DOS. HISTO/TETRA: histogram/thetrahedron[4]
sampling
The corresponding output is:
Finally! Starting Boltzmann calculation!
============== OUTPUT from BANDANA ================
Egap: 0.000000 Energy range: 0.245804 - 1.751271. Bands range:
16 - 36
VBM: 0.805140 CBM: 0.805140 Efermi: 0.805140
My question is that why here Egap = 0.0. This is the case of down spin
electron having some gap as confirmed by DOS calculations using boltztrap
code also.
I am using case.struct, case.energydn and case.intarns files for
calculations. Why I am not getting the value of gap in case.outputtrans
file for spin down case.
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
> --------------------------------------------------------------------------
> 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:
> http://info.tuwien.ac.at/theochem/
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