EPW Forum

Hi Hari! Thanks for replying. I've made a mistake,the crystal i mentioned above should be tetracene rather than pentacene. scf.in ---------------------------- &CONTROL calculation='scf', restart_mode='from_scratch', outdir='.', prefix='tetra', pseudo_dir='/data/home/jspeng/espresso/pseudo', forc ...

Dear H. Lee I don't really know what is initial projections, i have also met some problems.when i plot pentacene's MLWFs using Gaussian cube format, it should be localized on the melecular stucture cause i choose VB and VB-1 bands to construct MLWFs, so it is logically should be like homo and homo-1 ...

Dear all, I've calculated el-ph coupling constants of naphthalene by qe-6.4.1 and EPW v.5.1.0. But actually i need the real space (or Wannier space) el-ph coupling constants,so i slightly changed bloch2wan.f90(and the subroutine is ephbloch2wanp). So i get some results as the graph shows: [img ...

Dear H. Lee,

Thanks a lot for your reply, i'll take the newest version of QE and EPW when i finally choose the system i need to calculate. Naphthalene is just for practice, so i need advices from my colleagues and guys like you. It's lucky to have advisor in this forum!

Sincerely,
Jisheng

Dear H. Lee, After following your advice, i compare very carefully with my colleague's input ,finally i've found my mistake, i used dagauss= 10E-9 when i ran scf.in. As i changed degauss to 0.02(same as my colleague's input), the magnitude of the calculated electron-phonon vertex became reasonable ...

Dear H. Lee, Glad to see you again! Here are more results at other k and q pairs. [img][https://i.loli.net/2020/08/20/xUos8y9et1DWKIT.png] [img][https://i.loli.net/2020/08/20/nRXacvBmlSj8dU9.png] [img][https://i.loli.net/2020/08/20/bdErXa5GTKQPUAe.png] [img][https://i.loli.net/2020/08/20 ...

Dear all, I've calculated naphthalene electron-phonon vertex by qe-6.4.1 and EPW v.5.1.0. But the result is too large. Here is the result: [img][https://i.loli.net/2020/08/19/PYzZAoGXFMHu9mJ.png] And the input file i use is scf.in ...

Dear H. Lee I recalculate the epw1.in as you tell me.Finally it's consistent with the QE's result! But i don't understand why. When i calculate sic's phonon dispersion, i don't add lifc=.true. and asr_typ = 'simple' in EPW's input. However, the result is the same with QE's result. Whatever, thank ...

Dear H. Lee Thanks a lot for your reply. (1)I use qe-6.4.1 and EPW v.5.1.0 to calculate. (2)Here are my inputs, including q2r.in and matdyn.in. q2r.in ------------------------------------------------------------------- &input fildyn='napht.dyn', zasr='simple', flfrc='napht.fc ...

Dear all: I've calculated the phonon dispersion of naphthalene for weeks as a freshman :| , but i meet a problem when i use EPW to calculate phonon dispersion of naphthalene. When i calculate sic's phonon dispersion with EPW, i found it is almostly consistent with the QE result. However, when it ...