Search found 20 matches
- Sun May 12, 2024 4:24 am
- Forum: Running the code
- Topic: How to properly restart calculation?
- Replies: 3
- Views: 283
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 t...
- Wed May 08, 2024 5:42 pm
- Forum: Running the code
- Topic: How to properly restart calculation?
- Replies: 3
- Views: 283
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. Addi...
- Mon Apr 01, 2024 6:14 pm
- Forum: Electron-phonon
- Topic: Large smearing reducing CDW (phonon-softening)
- Replies: 5
- Views: 17027
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...
- Mon Mar 25, 2024 6:10 pm
- Forum: Electron-phonon
- Topic: Large smearing reducing CDW (phonon-softening)
- Replies: 5
- Views: 17027
Re: Large smearing reducing CDW (phonon-softening)
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, reproduci...
- Thu Mar 21, 2024 2:23 am
- Forum: General discussion
- Topic: restarting with existing ephmat with different degaussw values
- Replies: 1
- Views: 7009
Re: restarting with existing ephmat with different degaussw values
Dear Paritosh,
In the current implementation (version 5.8), there is no way to avoid recalculating ephmat files.
You should recalculate them every time you change degaussw or fsthick.
Best regards,
Hitoshi
In the current implementation (version 5.8), there is no way to avoid recalculating ephmat files.
You should recalculate them every time you change degaussw or fsthick.
Best regards,
Hitoshi
- Thu Mar 21, 2024 1:41 am
- Forum: Running the code
- Topic: Different gap distribution when repeat it with same input parameters
- Replies: 4
- Views: 7197
Re: Different gap distribution when repeat it with same input parameters
Dear Jianguo, What I am mentioning is the initial guess of the gap function Δ(iω, T). The first temperature should be specified by you in the input file. In BCS theory, in the weak-coupling limit, it is known that Δ(T-->0)=Δ_0=1.76 * kTc. Using this relation, the EPW estimates the gap function at ze...
- Mon Mar 18, 2024 2:48 pm
- Forum: Running the code
- Topic: Different gap distribution when repeat it with same input parameters
- Replies: 4
- Views: 7197
Re: Different gap distribution when repeat it with same input parameters
Hi Jianguo, Perhaps, it seems that the number of the Matsubara frequencies may be insufficient with respect to temperature. In that case, it's understandable that the numerical solution becomes unstable. You should try with higher wscut. Additionally, you should know how to determine the initial val...
- Fri Feb 23, 2024 4:59 am
- Forum: Running the code
- Topic: Trouble or unbeliveable results obtained while calculating the gap function
- Replies: 2
- Views: 4306
Re: Trouble or unbeliveable results obtained while calculating the gap function
Hi Jianguo, Unfortunately, I am unable to view the attached image, so I can only provide general comments. To achieve converged results, it is necessary to test wscut and the sizes of the k and q grids (nkf1, nkf2, nkf3, nqf1, nqf2, and nqf3). It is advisable to set wscut to at least 5 times the max...
- Wed Feb 14, 2024 3:59 am
- Forum: Running the code
- Topic: epw.x running error in routine read_frequencies (108)
- Replies: 1
- Views: 4048
Re: epw.x running error in routine read_frequencies (108)
Hi,
It appears that the Wannier bands fail to accurately reproduce the DFT bands, as evidenced by the discrepancy in the Fermi energy calculated with Wannier bands compared to that of DFT. Have you investigated the variance between them?
Best,
Hitoshi
It appears that the Wannier bands fail to accurately reproduce the DFT bands, as evidenced by the discrepancy in the Fermi energy calculated with Wannier bands compared to that of DFT. Have you investigated the variance between them?
Best,
Hitoshi
- Tue Feb 13, 2024 4:43 am
- Forum: General discussion
- Topic: Help with k point selection for EPW
- Replies: 1
- Views: 4616
Re: Help with k point selection for EPW
Hello Henry, In the nscf calculation just before running epw, you should use a homogeneous grid of nk1 x nk2 x nk3. Note that you cannot automatically specify the k points as in the scf calculation, which means you do not use "K_POINTS automatic". We strongly suggest using "kmesh.pl", that is the sc...