Dear all,
Hello!
I try to calculate spin-polarized calculations, not non-collinear calculations, with EPW.
Can EPW be compatible with spin-polarized calculations?
and If it can do, which tags do I have to use??
Thanks.
Best regards,
Search found 16 matches
- Wed Dec 14, 2016 3:14 am
- Forum: Running the code
- Topic: Spin-polarized calculations
- Replies: 1
- Views: 2719
- Sat Nov 19, 2016 8:42 am
- Forum: Running the code
- Topic: Running EPW for 2D semiconductors
- Replies: 5
- Views: 6505
Running EPW for 2D semiconductors
Dear all, I want to calculate electron self-energy for scattering rates by electron-phonon interactions for 2D semiconductors having finite gap. In the paper (S. Ponc et al. / Computer Physics Communications 209 (2016) 116133), since electron scattering rates for undoped silicon were shown, I believ...
- Wed Nov 02, 2016 4:13 am
- Forum: Running the code
- Topic: Error in 2D systems with spin-orbit coupling
- Replies: 4
- Views: 4329
Re: Error in 2D systems with spin-orbit coupling
Dear Samuel,
Thank you for your advice.
I'll keep in my mind your advice when I do run wannier90.
Thank you again.
Best regards,
Thank you for your advice.
I'll keep in my mind your advice when I do run wannier90.
Thank you again.
Best regards,
- Tue Nov 01, 2016 4:41 pm
- Forum: Running the code
- Topic: Error in 2D systems with spin-orbit coupling
- Replies: 4
- Views: 4329
Re: Error in 2D systems with spin-orbit coupling
Dear Samuel, Thank you for nice reply and the problem is solved when the tag is removed. However, I have another question about exclude_band tag used in wannier90. If I want to exclude specific bands such as 1-12, 29-30, 50-69, how can I set tag in epw? (In wannier90, I can just use exclude_band tag...
- Mon Oct 31, 2016 4:03 pm
- Forum: Running the code
- Topic: Error in 2D systems with spin-orbit coupling
- Replies: 4
- Views: 4329
Error in 2D systems with spin-orbit coupling
Dear all, I am trying to calculate electron-phonon coupling constants of 2D systems with spin-orbit coupling, so I prepared input files as below and ran epw v4.1 implemented in QE 6.0. -- &inputepw prefix = 'B' amass(1) = 10.81 outdir = './' system_2d = .true. elph = .true. kmaps = .false. epbwr...
- Wed Oct 05, 2016 1:41 am
- Forum: Running the code
- Topic: Something wrong in decay.dynmat
- Replies: 0
- Views: 4043
Something wrong in decay.dynmat
Dear all, Hello! I tried to get electron-phonon coupling constant for metallic systems with inversion symmetry. Before doing epw calculations, I checked that all MLWFs have small spreads within 3 A. Although I obtained well localized hamiltonian and dipole in Wannier basis, dynamical matrix in Wanni...
- Tue Jun 28, 2016 2:41 pm
- Forum: Running the code
- Topic: MPIRUN errors
- Replies: 18
- Views: 17078
Re: MPIRUN errors
Dear eliephys78, I think your weights of q-points are strange. Do all q-points have the same weight of 1? According to my previous experience which is related with mpirun errors, you should input q-points with their appropriate weights. Please refer to the my question.[http://epwforum.uk/viewtopic.p...
- Thu Jun 23, 2016 3:07 pm
- Forum: Running the code
- Topic: Unknown errors, may be related with MPIRUN???
- Replies: 8
- Views: 5795
Re: Unknown errors, may be related with MPIRUN???
Dear Carla, Thank you for your critical advise. As you said, I had mistakes when I added q-point lists without their weights. When I fixed this q-point weights and changed nk and nq values for commensuration, epw program runs well without any errors. Thank you for helping me, again. Best regards, Wo...
- Thu Jun 23, 2016 3:05 am
- Forum: Running the code
- Topic: Unknown errors, may be related with MPIRUN???
- Replies: 8
- Views: 5795
Re: Unknown errors, may be related with MPIRUN???
Dear Carla, Thank you for reply. I will share my epw.in input file here and send more detail input files (scf.in, ph.in ..) to you via a message. -- &inputepw iverbosity = 0 elph = .true. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 7 nbndskip = 0 wannierize ...
- Wed Jun 22, 2016 3:42 pm
- Forum: Running the code
- Topic: Unknown errors, may be related with MPIRUN???
- Replies: 8
- Views: 5795
Re: Unknown errors, may be related with MPIRUN???
Dear Samuel, Thank you for reply. I changed projection tags, so that I got decreased spread of Wannier functions. My final spread of Wannier functions and comparison between KS bandstucture and band obtained from WF are described below. Wannier Function centers (cartesian, alat) and spreads (ang): (...