Search found 27 matches
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...
- 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 ...