[Pw_forum] Error while calculating Tc using Allen-Dynes formula

[pachineela rambabu]

Dear Isaiah,
                 thanQ very much for the repl and the problem got fixed as
it is due to negative frequencies.

thanks,

On Tue, Dec 26, 2017 at 6:20 PM, Isaiah Moses <imoses87 at gmail.com> wrote:

> Hi Pachineela,
>
> Merry Christmas and happy new year in advance to you.
>
> Check your phonon frequencies.
> It looks as if you have negative (imaginary) frequencies and hence the
> "NAN" in your calculation.
>
> Regards,
> Isaiah
>
> On Mon, Dec 25, 2017 at 6:58 PM, pachineela rambabu <rams.hcu at gmail.com>
> wrote:
>
>> Dear Forum, New year greetings to all.
>>                   After running lambda.x, I got the following output in
>> lambda.out:
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>> *     lambda = 0.919464 (        NaN )  <log w>=      NaN K  N(Ef)=
>> 6.988731 at degauss= 0.005     lambda = 0.942358 (        NaN )  <log
>> w>=      NaN K  N(Ef)=  7.622487 at degauss= 0.010     lambda = 0.966873
>> (        NaN )  <log w>=      NaN K  N(Ef)=  7.828849 at degauss= 0.015
>> lambda = 0.975391 (        NaN )  <log w>=      NaN K  N(Ef)=  7.866457 at
>> degauss= 0.020     lambda = 0.978280 (        NaN )  <log w>=      NaN K
>> N(Ef)=  7.865753 at degauss= 0.025     lambda = 0.977141 (        NaN )
>> <log w>=      NaN K  N(Ef)=  7.844630 at degauss= 0.030     lambda =
>> 0.972642 (        NaN )  <log w>=      NaN K  N(Ef)=  7.804841 at degauss=
>> 0.035     lambda = 0.965423 (        NaN )  <log w>=      NaN K  N(Ef)=
>> 7.747033 at degauss= 0.040     lambda = 0.955786 (        NaN )  <log
>> w>=      NaN K  N(Ef)=  7.672706 at degauss= 0.045     lambda = 0.944028
>> (        NaN )  <log w>=      NaN K  N(Ef)=  7.584531 at degauss=
>> 0.050lambda        omega_log          T_c   0.91946
>> NaN                NaN   0.94236           NaN                NaN
>> 0.96687           NaN                NaN   0.97539
>> NaN                NaN   0.97828           NaN                NaN
>> 0.97714           NaN                NaN   0.97264
>> NaN                NaN   0.96542           NaN                NaN
>> 0.95579           NaN                NaN   0.94403
>> NaN                NaN*
>> Actually, I used spin-orbit coupling in my calculation. My lambda.in
>> file is:
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>> *13.0 0.005  1       12       0.0000000  0.0000000  0.0000000
>> 1.00       0.2500000  0.1443376  0.0000000   6.00       0.5000000
>> 0.2886751  0.0000000   3.00       0.2500000  0.4330127  0.0000000
>> 6.00       0.0000000  0.0000000  0.0763909   2.00       0.2500000
>> 0.1443376  0.0763909  12.00       0.5000000  0.2886751  0.0763909
>> 6.00       0.2500000  0.4330127  0.0763909  12.00       0.0000000
>> 0.0000000  0.1527819   1.00       0.2500000  0.1443376  0.1527819
>> 6.00       0.5000000  0.2886751  0.1527819   3.00       0.2500000
>> 0.4330127  0.1527819
>> 6.00elph_dir/elph.inp_lambda.1elph_dir/elph.inp_lambda.2elph_dir/elph.inp_lambda.3elph_dir/elph.inp_lambda.4elph_dir/elph.inp_lambda.5elph_dir/elph.inp_lambda.6elph_dir/elph.inp_lambda.7elph_dir/elph.inp_lambda.8elph_dir/elph.inp_lambda.9elph_dir/elph.inp_lambda.10elph_dir/elph.inp_lambda.11elph_dir/elph.inp_lambda.120.13
>> *
>>
>> Please tell me where am I wrong and how to get Tc?
>>
>> thanks in advance,
>> --
>> *P. Rambabu*
>> PhD Scholor
>> Physics Department, IIT Hyderabad
>> Kandi, SangaReddy, Telangana, India.
>> Mobile: 9074508220.
>>
>> _______________________________________________
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>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
> _______________________________________________
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>



-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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