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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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alpha2f bug of QE7.3 version? #20

Open ypanhtu opened 7 months ago

ypanhtu commented 7 months ago

Dear Dr. Kawamura,

It seems that there is a bug for the alpha2f.x command when I did a test of the latest version QE7.3 cpu version, i.e., the example of qe-7.3\PHonon\examples\tetra_example.

It seems to sleep after printing the following information, .................... Calculation of alpha2F

 Number of Frequencies :          500
 Frequency Step [Ry] :   5.770022530285302E-006
 [opt_tetra]  Optimized tetrahedron method is used.

Would you like to give any suggestions to solve this problem?

Thank you very much.

Best regards, YP

ypanhtu commented 7 months ago

In addition, would you like to update the tutorial (e.g., some examples about the sctk_eliashberg.x, nesting_proj.x, and nesting.x calculations)? Thanks!

mitsuaki1987 commented 6 months ago

Dear @ypanhtu

Thank you for reporting this bug. We fixed it in the develop branch of QE https://gitlab.com/QEF/q-e/-/merge_requests/2258 This was caused by the change in tetrahedron routines in QE 7.3.

update the tutorial

For sctk.x, we include a new productin-level tutorial provided by Alpin-san in ISSP, u-tokyo. https://github.com/mitsuaki1987/sctk/pull/14

sctk_eliashberg.x is at very beginning of development and cannot be used.

nesting.x is a program to compute the nesting function. After I create that, I ported that function into FermiSurfer (https://mitsuaki1987.github.io/fermisurfer/en/_build/html/ops.html#nesting-function). And, soon I will port nesting_proj.x too.