Graphene

[wellery]

Dear EPW users,

I'm a very freshman using EPW, does anybody would share the input files needed for a proper calculation usig EPW for graphene? whether someone could share with me some notes about getting started with EPW I would be very thankful.

Best wishes,

Wellery.

[sponce]

Hello wellery,

I never worked on graphene. However, I would recommend the recent document for the electron-phonon school (contains both theory and hands-on exercices) http://epw.org.uk/Documentation/School2018 as well as the EPW tutorials http://epw.org.uk/Documentation/Tutorial

Best wishes,
Samuel

[wellery]

Dear Dr. Ponc,

Thanks for the advice ! I will follow these readings !

Best Wishes,

Wellery.

[wellery]

Dear EPW users, I managed to build the input files for a EPW calculation for graphene. However, I'm not so sure about the vertex of the E-P matrix. So, I would like to ask you to check on my algorithm to obain these reulsts.

1st - scf calculation for graphene using a 30x30x1 Monkhorst-Pack-like grid.

2nd - phonon calculation using ph.x, setting q = 0.0 0.0 0.0

3th - one more scf calculation using pw.x with the same Monkhorst-Pack-like grid as in 1st

4th - a non-scf calculation using pw.x with a uniform k-mesh.

5th - an EPW calculation setting filkf = 'path.dat' which contains a brillouin zone path along G-M-K-G in crystal format. Also setting nqf1=nqf2=nqf3=1

Can someone tell me whether this make sense? please find bellow my epw.in

epw.in ::

--
&inputepw
prefix = 'graphene'
amass(1) = 12.0
outdir = './'

iverbosity = 3

elph = .true.
epbwrite = .true.
epbread = .false.

prtgkk = .true.

etf_mem = 0

epwwrite = .true.
epwread = .false.

nbndsub = 16
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
! dis_win_max = 12
! dis_froz_max= 7
proj(1) = 'random'

filkf = 'path.dat'

elecselfen = .false.
nest_fn = .false.
phonselfen = .true.
a2f = .false.

specfun_el = .true.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 20

parallel_k = .true.
parallel_q = .false.

fsthick = 30 ! eV
eptemp = 300 ! K
degaussw = 1.0 ! eV

dvscf_dir = './save/'

nqf1 = 1
nqf2 = 1
nqf3 = 1

nk1 = 30
nk2 = 30
nk3 = 1

nq1 = 1
nq2 = 1
nq3 = 1
/
1 cartesian
0.000000000 0.000000000 0.000000000