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討論區: SCTK_forum (Thread #47978)
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Is SCTK compatible with QE v7.0 (2023-01-06 15:42 by (del#222008) #93264)

Dear Developers, I was trying to reproduce SCTK/examples/Al/. At first I have used QE v7.0 for pw.x and ph.x part (scf.in, ph.in, epmat.in, nscf.in, twin.in), and got the following error in kel.out

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_xml_file (4):

fatal error reading xml file

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

And then I ran calculation in QE v6.4.1, and in this case kel.out finished successfully. But on changing calculation from "kel" to "scdft_tc". I got the following error in tc.out

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_elph (1): Can not open ./pwscf.elph1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Would you please let me know the reason behind these errors.

Thank you. Regards Prarena.

(最後更新: 2023-01-06 15:48 by (del#222008))

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Re: Is SCTK compatible with QE v7.0 (2023-01-06 16:58 by mitsuaki1987 #93265)

Dear Dr. Prarena

Please use ph.x enclosed in SCTK.

Best regards,

Mitsuaki Kawamura

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Re: Is SCTK compatible with QE v7.0 (2023-01-06 19:05 by (del#222008) #93278)

Reply To Message #93265

Dear Dr. Prarena Please use ph.x enclosed in SCTK. Best regards, Mitsuaki Kawamura

Thank you so much for the reply. Actually I have tried both ways i) by using the ph.x and pw.x enclosed in SCTK. ii) by using pw.x enclosed in QE and ph.x enclosed in SCTK. And Tc is different in both cases. Which of them is the correct way?

Secondly, I wanted to ask is it possible to find Tc and superconducting gap of 2d material in SCTK.

And lastly, what should be the procedure to plot superconducting gap w.r.t. temperature. So that we can find Tc from it.

According to the tutorial, calculation = "scdft", performs SCDFT at a temperature and generate delta.dat. And in my case I am not getting any such file.

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