EPW Forum

Dear H. Lee, Thanks for your advice, and I solved the problem with the following tips In order to generate the q-point list from the symmetry of the system, we shouldn’t use nosym=.true. in nscf calculations. If nscf calculation generates more k points than you provided, you have to use calculation=' ...

Dear Hari,
Thanks for your advice, and I confirm that the ../save/ folder contains *.dyn_q*, *.dvscf_q*, and *.phsave/patterns.*.
Any other suggestions?
best wishes
zhenqing

Dear all, I want to calculate the mobility of 2D InSe in the paper Nano Lett. 2019, 19, 1774−1781, This is my input file &inputepw prefix='InSe' outdir='./' dvscf_dir='../save' elph=.true. epbwrite = .true. epbread = .false. epwwrite=.true. epwread=.false. lpolar = .true. vme = 'wannier' use_ws = ...

Dear Samuel
Thank you very much for your reply
Best wishes
zhenqing

this is my input file &inputepw prefix='GeSe' outdir='./' dvscf_dir='../ph/save' elph=.true. epbwrite = .true. epbread = .false. epwwrite=.true. epwread=.false. lpolar = .true. vme = 'wannier' use_ws = .true. wannierize=.true. nbndsub=32 bands_skipped='exclude_bands = 1-20' num_iter = 200 dis_froz ...

Dear all,
I calculate the phonon structure using QE and EPW, and I found that they have a little difference at the Gamma position.
How to deal with it, and if it will have a larger impact when I calculate the mobility?
Another question if I get the negative mobility, is it trustworthy？

Dear all, when I calculate the phonon linewith with the input file -- &inputepw prefix = 'diam' amass(1) = 12.01078 outdir = './out/' iverbosity = 0 elph = .true. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 4 wannierize = .true. num_iter = 300 iprint = 2 dis_win ...

Dear all, When I repeat the tutorial about diam to calculate phonon linewith, I found in the reference file: q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/linewidth.phself_50 there has 201 kpoints total, but the last 21 have the 0 of frequence, How does this happen? and does it affect the ourcome ...

Dear all, When calculating phonon linewidth, how to determine whether delta_approx=.true. needs to be set? When I repeated the example 'q-e-qe-6.7.0/EPW/examples/diamond/epw/' with or notwith the parameter delta_approx=.true. , the linewith of phonon are very difference. best wishes, zhenqing