a short note: I do get negative (imaginary) phonon modes as described in literature for cubic CsPbBr3, e.g.
https://arxiv.org/pdf/1703.09504.pdf
Search found 3 matches
- Fri Apr 07, 2017 3:24 am
- Forum: Running the code
- Topic: El-Ph of the conduction bands
- Replies: 1
- Views: 3392
- Fri Apr 07, 2017 3:06 am
- Forum: Running the code
- Topic: El-Ph of the conduction bands
- Replies: 1
- Views: 3392
El-Ph of the conduction bands
Dear all! I am currently trying to reproduce the ncomms11755 paper "Electron-phonon coupling in hybrid lead halide perovskites" by Wright, Verdi et al. by using CsPbBr3 (in the cubic 5-atoms unit cell). 22 filled and 22 empty bands were used for the nscf step on 216 k-points (6x6x6 MP). Phonon ...
- Sun Oct 23, 2016 3:28 pm
- Forum: Running the code
- Topic: Problems with elphon_shuffle_wrap during epw run
- Replies: 2
- Views: 4163
Problems with elphon_shuffle_wrap during epw run
Dear all! I have compiled the latest qe 6.0 with epw and I have successfully run the test suite using mpirun -np 6 npool 6. Then I tried to move to a material I am currently studying (CsPbBr3). All the calculations are done on rather coarse grids for testing. My goal is to evidence a certain ...