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mitsuaki1987 / sctk

Superconducting-Toolkit (SCTK) is a first-principles program package based on density functional theory for superconductors (SCDFT)
https://mitsuaki1987.github.io/sctk/
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Is SCTK compatible with QE v7.0 #7

Open mitsuaki1987 opened 1 year ago

mitsuaki1987 commented 1 year ago

(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.

mitsuaki1987 commented 1 year ago

(2023-01-06 16:58 by mitsuaki1987 ) Dear Dr. Prarena

Please use ph.x enclosed in SCTK.

Best regards, Mitsuaki Kawamura

mitsuaki1987 commented 1 year ago

(2023-01-06 19:05 by (del#222008) #93278)) Thank you so much for the reply. Actually I have tried both ways

  1. by using the ph.x and pw.x enclosed in SCTK.
  2. by using pw.x enclosed in QE and ph.x enclosed in SCTK.

And $T_c$ is different in both cases. Which of them is the correct way?

Secondly, I wanted to ask is it possible to find $T_c$ 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 $T_c$ 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.