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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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Can SCTK be used for materials lacking inversion symmetry? #6

Closed mitsuaki1987 closed 1 year ago

mitsuaki1987 commented 1 year ago

(2022-12-15 21:01 by gabrielk #93003)) Dear Developers,

I have tried analyzing a superconductor without inversion symmetry. Calculation of the screened Coulomb interaction finished successfully, but the next step with scdft_tc failed. There were NaN values for the renormalization factor and in each iteration of the gap equation. In a paper in which the code was used, T. Nomoto et al., PHYSICAL REVIEW B 101, 014505 (2020), I noticed in the theory section that the time and space inversion are assumed. Is SCTK unable to deal with materials lacking the inversion symmetry? For the record I used the 6.4.1 version.

Best regards, Gabriel Kuderowicz

mitsuaki1987 commented 1 year ago

(2022-12-16 23:42 by mitsuaki1987 ) Thank you for reporting this issue.

In the $T_c$ calculation, routines to compute the interactions from irreducible BZ to whole BZ did not work correctly when system has no inversion symmetry.

I am not sure when this Bug is inserted in the code. I pushed the fixed code into master branch of this repository.

Best regards,

Mitsuaki Kawamura