Search found 27 matches

by hmori
Sat Nov 30, 2024 3:40 am
Forum: General discussion
Topic: Discussion of pade gap on Fermi surface
Replies: 2
Views: 288

Re: Discussion of pade gap on Fermi surface

Dear Jianguo, To render the Fermi surface correctly, it is essential to obtain energy values at all points on the 3D grid (kx, ky, kz). Without this, the isosurface cannot be rendered smoothly. The same requirement applies to the superconducting gap function to be visualized on the Fermi surface—it m ...
by hmori
Tue Oct 29, 2024 4:55 pm
Forum: General discussion
Topic: Wrong Fermi energy in restart?
Replies: 2
Views: 1450

Re: Wrong Fermi energy in restart?

Dear Simone, In addition to Shashi's question, please check again that efermi_read has been correctly set. In particular, in your input file used for calculations where the DOS was not computed correctly, was efermi_read set to false? The default value is false, so it will be false if not specified ...
by hmori
Fri Oct 25, 2024 8:38 am
Forum: Running the code
Topic: Issue reading a2f file written from the code in superconductivity calculation
Replies: 5
Views: 2632

Re: Issue reading a2f file written from the code in superconductivity calculation

Dear Jarin, The Padé approximation is a relatively robust method, but it can fail to calculate Padé coefficients when using many Matsubara frequencies. This is particularly true because the gap function at higher Matsubara frequencies often contains numerical noise, which can cause failures. Given t ...
by hmori
Mon Oct 14, 2024 8:42 pm
Forum: Running the code
Topic: Issue reading a2f file written from the code in superconductivity calculation
Replies: 5
Views: 2632

Re: Issue reading a2f file written from the code in superconductivity calculation

Dear Jarin, I'm not sure of the exact reason why you received the error message when reading the a2f file. However, it appears that your zrn.a2f file may not have been calculated using the specified input parameters. The zrn.a2f file indicates a Fermi window of 0.4 eV, while you specified fsthick as ...
by hmori
Mon Oct 14, 2024 8:11 pm
Forum: Running the code
Topic: How to obtain the mode-resolved Eliashberg spectral functions for the other smearing values
Replies: 1
Views: 1363

Re: How to obtain the mode-resolved Eliashberg spectral functions for the other smearing values

Dear yq_zhao, For the purpose of checking the convergence of the a2f calculation with respect to the smearing values, we are outputting a2f for 10 different smearing values. Since it is sufficient to verify convergence using the original a2f, we have only calculated the mode-resolved a2f for a ...
by hmori
Mon Oct 14, 2024 8:00 pm
Forum: Running the code
Topic: An interruption may occur during the calculation of irreducible q point
Replies: 1
Views: 1638

Re: An interruption may occur during the calculation of irreducible q point

Dear yq Zhao, It appears that you are using a version directly from the develop branch on GitLab. We have not tested EPW v5.8 with the new subroutine "init_us_2_acc". You can download version 5.8 by running the following command: wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3.tar.gz That version ...
by hmori
Fri Sep 13, 2024 8:47 pm
Forum: General discussion
Topic: Band resolved anisotropic Eliashiberg spectral function
Replies: 1
Views: 1212

Re: Band resolved anisotropic Eliashiberg spectral function

Hi Shunshun, While a2f itself is calculated within the evaluate_a2f_lambda function in EPW (located in EPW/src/supercond.f90), calculations like those shown in FIG. 3 of the PRL paper cannot be done using EPW. If by 'a2f decomposed by band index' you mean in the literal sense, this can be computed ...
by hmori
Sun May 12, 2024 4:24 am
Forum: Running the code
Topic: How to properly restart calculation?
Replies: 3
Views: 4286

Re: How to properly restart calculation?

Hi Rijan, The format of the footer in stdout has changed from the previous versions. In recent versions, the message 'JOB DONE' is not outputted. As you can see from the calculation times output for each process, your calculation of epw1.in has completed successfully. So, I guess your problem with ...
by hmori
Wed May 08, 2024 5:42 pm
Forum: Running the code
Topic: How to properly restart calculation?
Replies: 3
Views: 4286

Re: How to properly restart calculation?

Dear Rijan, The restart flag is only effective when flags such as specfun_el or scattering are set to true. In other words, if none of them are true, no temporary files for restarting will be generated. Upon reviewing your input file, you set none of these flags, so the restart flag is ignored ...
by hmori
Mon Apr 01, 2024 6:14 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 28202

Re: Large smearing reducing CDW (phonon-softening)

Hi Shubham, When conducting DFT calculations, the fundamental premise, in my opinion, is to model electronic systems at absolute zero temperature since DFT is primarily a formalism for describing the ground state. If you adhere to this principle, smearing should be regarded as a parameter associated ...