Hi,
If you know where the Fermi level should be located you can provided in the input file through the flag fermi_energy.
Best,
Roxana
Search found 172 matches
- Tue Oct 01, 2019 1:41 pm
- Forum: Running the code
- Topic: Mobility calculation for small band gap semiconductor
- Replies: 1
- Views: 2051
- Fri Sep 20, 2019 4:32 pm
- Forum: Running the code
- Topic: Why EPW code gets stuck at wannierization-step with USPPS
- Replies: 13
- Views: 9615
Re: Why EPW code gets stuck at wannierization-step with USP
Hi,
Indeed, velocity matrix elements are not used in electron_self_energy calculations, but for USPP the velocity matrix elements should always be calculated beyond the local approximation. This why vme needs to be true. We will change this as default in the code.
Best,
Roxana
Indeed, velocity matrix elements are not used in electron_self_energy calculations, but for USPP the velocity matrix elements should always be calculated beyond the local approximation. This why vme needs to be true. We will change this as default in the code.
Best,
Roxana
- Fri Sep 20, 2019 1:02 pm
- Forum: General discussion
- Topic: Plot of the gap distribution vs temperature.
- Replies: 3
- Views: 3350
Re: Plot of the gap distribution vs temperature.
Hi, If you refer to the top figure, this is simply a two dimensional plot that was done in Origin but can be done with any other program such as xmgrace or gnuplot. No script is required, you just plot one column vs. the other. The bottom figure was also done in Origin without any script, just a two...
- Fri Sep 20, 2019 12:55 pm
- Forum: General discussion
- Topic: Mismatch in the number of bands.
- Replies: 5
- Views: 4338
Re: Mismatch in the number of bands.
Hi, Yes, any of the 6 bands with indexes between ibndmin and ibndmax can be within the Fermi window at some k-point. The bands can interchange, but the code doesn't take this into account. At every k-point, the bands are ordered by increasing energy value. For the results of the superconducting gap ...
- Thu Sep 19, 2019 11:56 pm
- Forum: General discussion
- Topic: Mismatch in the number of bands.
- Replies: 5
- Views: 4338
Re: Mismatch in the number of bands.
Hi, There aren't "Wannier bands", since the Wannier space is a real space representation. What happens in Wannier90 (and similarly in EPW) one goes from k-space (the coarse mesh) to Wannier representation (real space) and then back to the k-space (this final k-space can by a uniform or ran...
- Wed Sep 18, 2019 5:00 pm
- Forum: General discussion
- Topic: Mismatch in the number of bands.
- Replies: 5
- Views: 4338
Re: Mismatch in the number of bands.
Hi,
Please plot the Wannier band structure obtained with EPW on top of the band structure obtained with QE. Can you also provide a snapshot of the epw.out file that shows the information regarding min and max indexes of the bands within the Fermi window?
Best,
Roxana
Please plot the Wannier band structure obtained with EPW on top of the band structure obtained with QE. Can you also provide a snapshot of the epw.out file that shows the information regarding min and max indexes of the bands within the Fermi window?
Best,
Roxana
- Sat Sep 14, 2019 3:07 pm
- Forum: Running the code
- Topic: Why EPW code gets stuck at wannierization-step with USPPS
- Replies: 13
- Views: 9615
Re: Why EPW code gets stuck at wannierization-step with USP
Hi, I have used the input files you provided for epw and I had obtain the same Wannier functions that you listed with the Wannier90 code used as standalone. This is the result with EPW after 2000 iterations (below are snapshots from epw.out and zrs2.wout of the same epw run): =======================...
- Fri Sep 13, 2019 6:39 pm
- Forum: Running the code
- Topic: Why EPW code gets stuck at wannierization-step with USPPS
- Replies: 13
- Views: 9615
Re: Why EPW code gets stuck at wannierization-step with USP
Can you provide the exact input you are using with EPW?
- Fri Sep 13, 2019 1:21 pm
- Forum: Running the code
- Topic: Why EPW code gets stuck at wannierization-step with USPPS
- Replies: 13
- Views: 9615
Re: Why EPW code gets stuck at wannierization-step with USP
Hi, I don't know what patch you are talking about. The wannier90 code should be automatically installed when you compile EPW. Have you tried using clone? =========================== git clone m git clone git@gitlab.com:QEF/q-e.git (if https doesn't work) cd q-e git checkout develop ./configure make ...
- Fri Sep 13, 2019 1:01 pm
- Forum: Running the code
- Topic: Size Mismatch
- Replies: 8
- Views: 5943
Re: Size Mismatch
Hi,
You can try to use either the ONCV or the dojo pseudopotentials from the following links
http://www.quantum-simulation.org/potentials/sg15_oncv/
http://www.pseudo-dojo.org/
Best,
Roxana
You can try to use either the ONCV or the dojo pseudopotentials from the following links
http://www.quantum-simulation.org/potentials/sg15_oncv/
http://www.pseudo-dojo.org/
Best,
Roxana