[QE-users] Question about Superconducting Properties using lambda.x
Manish Kumar
manish.kumar at cup.edu.in
Sat Oct 5 14:21:17 CEST 2024
[image: SC-conv.tiff]
On Sat, Oct 5, 2024 at 5:49 PM Manish Kumar <manish.kumar at cup.edu.in> wrote:
> Hello QE users and experts.
> I am using Quantum-Espresso to compute electron-phonon coupling and other
> superconducting properties for a material at different pressures. My first
> SCF run uses a dense k-grid of 48x48x48 which would include all the k and
> k+q points. Subsequent phonon calculations are performed with a relatively
> coarse but well converged k-grid of 12x12x12 and a q-grid of 6x6x6.
> The graph showing values of different superconducting properties w.r.t.
> different broadening has been attached with this email. From the graph, can
> I claim that my results are converging? How do I select the *range *of
> broadening values for testing the convergence of these SC properties?
> One more thing, during the intermediate steps while performing these
> calculations, I noticed a 'strange thing(!)'. The file *lambda* that is
> generated after the successful computation of *matdyn.dos.in
> <http://matdyn.dos.in/>* and the output file of *lambda.in
> <http://lambda.in/>* have very different values of *omega_ln* and *<log
> w>* are very different. Is it supposed to be like this? Or is it
> indicating that the values of broadening that I have used are not good for
> integration over the fermi surface?
>
> *Input/Output Files mentioned in the body of the email:*
> *matdyn.dos.in <http://matdyn.dos.in/>*
> *&INPUT*
> *asr ='crystal'*
> *flfrc ='Na2ZnH6.fc'*
> *flfrq = 'Phdos.freq'*
> *la2F=.true.*
> *dos = .true.*
> *fldos='phdos.dat'*
> *flvec = 'Na2ZnH6.modes'*
> *amass(1) = 1.007940 *
> *amass(2) = 22.989769 *
> *amass(3) = 65.380*
> *nk1=18*
> *nk2=18*
> *nk3=18*
> */*
>
> *lambda*
> * Electron-phonon coupling constant, lambda *
>
> * Broadening 0.0010 lambda 2.1330 dos(Ef) 9.4719 omega_ln [K]
> 410.1623*
> * Broadening 0.0020 lambda 1.8484 dos(Ef) 9.2938 omega_ln [K]
> 398.7419*
> * Broadening 0.0030 lambda 1.6873 dos(Ef) 9.2716 omega_ln [K]
> 395.2356*
> * Broadening 0.0040 lambda 1.6140 dos(Ef) 9.2094 omega_ln [K]
> 391.4003*
> * Broadening 0.0050 lambda 1.5727 dos(Ef) 9.1464 omega_ln [K]
> 388.6757*
> * Broadening 0.0060 lambda 1.5467 dos(Ef) 9.0927 omega_ln [K]
> 387.0169*
> * Broadening 0.0070 lambda 1.5297 dos(Ef) 9.0536 omega_ln [K]
> 386.0194*
> * Broadening 0.0080 lambda 1.5184 dos(Ef) 9.0286 omega_ln [K]
> 385.3719*
> * Broadening 0.0090 lambda 1.5108 dos(Ef) 9.0167 omega_ln [K]
> 384.8943*
> * Broadening 0.0100 lambda 1.5061 dos(Ef) 9.0179 omega_ln [K]
> 384.4926*
>
> *lambda.in <http://lambda.in/>*
> *41 0.02 1*
> *16*
> * 0.0000000 0.0000000 0.0000000 1.00*
> * -0.1666667 -0.1666667 0.1666667 8.00*
> * -0.3333333 -0.3333333 0.3333333 8.00*
> * -0.5000000 -0.5000000 0.5000000 4.00*
> * 0.0000000 0.0000000 0.3333333 6.00*
> * -0.1666667 -0.1666667 0.5000000 24.00*
> * -0.3333333 -0.3333333 0.6666667 24.00*
> * -0.5000000 -0.5000000 0.8333333 24.00*
> * -0.6666667 -0.6666667 1.0000000 12.00*
> * 0.0000000 0.0000000 0.6666667 6.00*
> * -0.1666667 -0.1666667 0.8333333 24.00*
> * -0.3333333 -0.3333333 1.0000000 12.00*
> * 0.0000000 0.0000000 1.0000000 3.00*
> * -0.3333333 -0.0000000 0.6666667 24.00*
> * -0.5000000 -0.1666667 0.8333333 24.00*
> * -0.3333333 0.0000000 1.0000000 12.00*
> *elph_dir/elph.inp_lambda.1 *
> *elph_dir/elph.inp_lambda.2 *
> *elph_dir/elph.inp_lambda.3 *
> *elph_dir/elph.inp_lambda.4 *
> *elph_dir/elph.inp_lambda.5 *
> *elph_dir/elph.inp_lambda.6 *
> *elph_dir/elph.inp_lambda.7 *
> *elph_dir/elph.inp_lambda.8 *
> *elph_dir/elph.inp_lambda.9 *
> *elph_dir/elph.inp_lambda.10 *
> *elph_dir/elph.inp_lambda.11 *
> *elph_dir/elph.inp_lambda.12 *
> *elph_dir/elph.inp_lambda.13 *
> *elph_dir/elph.inp_lambda.14 *
> *elph_dir/elph.inp_lambda.15 *
> *elph_dir/elph.inp_lambda.16*
> *0.15*
>
> *lambda.out*
> * lambda = 2.383066 ( 3.106094 ) <log w>= 548.184 K N(Ef)=
> 9.471860 at degauss= 0.001*
> * lambda = 1.952337 ( 2.387304 ) <log w>= 522.568 K N(Ef)=
> 9.293815 at degauss= 0.002*
> * lambda = 1.754108 ( 2.170817 ) <log w>= 516.508 K N(Ef)=
> 9.271559 at degauss= 0.003*
> * lambda = 1.676906 ( 2.097600 ) <log w>= 513.796 K N(Ef)=
> 9.209398 at degauss= 0.004*
> * lambda = 1.635858 ( 2.054322 ) <log w>= 512.822 K N(Ef)=
> 9.146440 at degauss= 0.005*
> * lambda = 1.610377 ( 2.026355 ) <log w>= 513.018 K N(Ef)=
> 9.092700 at degauss= 0.006*
> * lambda = 1.593949 ( 2.008835 ) <log w>= 513.490 K N(Ef)=
> 9.053555 at degauss= 0.007*
> * lambda = 1.583606 ( 1.998571 ) <log w>= 514.075 K N(Ef)=
> 9.028563 at degauss= 0.008*
> * lambda = 1.577008 ( 1.991954 ) <log w>= 514.631 K N(Ef)=
> 9.016710 at degauss= 0.009*
> * lambda = 1.573685 ( 1.988960 ) <log w>= 515.193 K N(Ef)=
> 9.017930 at degauss= 0.010*
> *lambda omega_log T_c*
> * 2.38307 548.184 79.448*
> * 1.95234 522.568 65.497*
> * 1.75411 516.508 58.971*
> * 1.67691 513.796 56.194*
> * 1.63586 512.822 54.721*
> * 1.61038 513.018 53.871*
> * 1.59395 513.490 53.350*
> * 1.58361 514.075 53.048*
> * 1.57701 514.631 52.872*
> * 1.57369 515.193 52.812*
>
>
> --
>
> *Manish Kumar*
>
> *Ph.D. Scholar*
>
> *Department of Computational Sciences,*
>
> *Central University of Punjab,*
>
> *VPO-Ghudda, Bathinda Punjab, India- 151401*
>
--
*Manish Kumar*
*Ph.D. Scholar*
*Department of Computational Sciences,*
*Central University of Punjab,*
*VPO-Ghudda, Bathinda Punjab, India- 151401*
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