EPW Forum

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Hi Shubham, Except for the last question, I will answer the questions quickly as they are less relevant to EPW. Q: Why the instability disappears with large smearing value? Is there a direct relation between CDW and smearing? A: To account for instability stemming from CDW in calculations ...