Why my lambda.phself obtained by epw is infinity?

General discussion around the EPW software

Moderator: hlee

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xiaohyang1
Posts: 2
Joined: Mon Apr 26, 2021 10:54 am
Affiliation: Shandong University

Why my lambda.phself obtained by epw is infinity?

Post by xiaohyang1 »

I use epw to calculate the lambda.phself of MoS2, but the results are infinity. I don not konw the reason, would you give a help.
--
&inputepw
prefix = 'pwscf', amass(1) = 95.94, amass(2) = 32.066
outdir = './', elph = .true., kmaps = .false.
epbwrite = .true. , epbread = .false.
epwwrite = .true., epwread = .false.
nbndsub = 10, nbndskip = 7
carrier = .true.
ncarrier = -6.5d+13
efermi_read = .true.
fermi_energy= -0.3391
wannierize = .true.
num_iter = 300, iprint = 2
dis_win_min = -8.0d0
dis_win_max = 4.5d0
dis_froz_min=-3.0d0
dis_froz_max= 2.8d0
proj(1) = 'f=0.000000, 0.00000, 0.0000000:sp3'
proj(2) = 'f=0.000000, 0.000000, 0.0000000:sp3'
proj(3) = 'f=0.000000, 0.000000, 0.0000000:s'
proj(4) = 'f=0.000000, 0.000000, 0.0000000:s'
iverbosity = 0
elecselfen = .false.
phonselfen = .true.
a2f = .true.
fsthick = 1.84 ! eV
eptemp = 300 ! K
degaussw = 0.05 ! eV
dvscf_dir = '../phonons/save'
filukk = './pwscf.ukk'
nk1 = 6
nk2 = 6
nk3 = 1
nq1 = 6
nq2 = 6
nq3 = 1
nqf1 = 12
nqf2 = 12
nqf3 = 1
nkf1 = 12
nkf2 = 12
nkf3 = 1
! The list of qpoints below must be identical
! to ../phonons/qlist.dat
/
7 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.192450090 0.000000000
0.000000000 0.384900179 0.000000000
0.000000000 -0.577350269 0.000000000
0.166666667 0.288675135 0.000000000
0.166666667 0.481125224 0.000000000
0.333333333 0.577350269 0.000000000

#Lambda phonon self-energy

#Modes 1 2 3 4 5
6 7 8 9
1 0.00000E+00 0.00000E+00 0.00000E+00 Infinity Infinity Infinity Infinity Infinity Infinity
2 -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity
3 Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity
4 Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity
5 Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity
6 -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity
7 Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity
8 Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity Infinity

hlee
Posts: 294
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Why my lambda.phself obtained by epw is infinity?

Post by hlee »

Dear xiaohyang1:

I don't know about the input flags of ncarrier and carrier, but I guess that they are not used in calculation of the phonon self energy.
In addition, you need to check whether there is an issues with your Wannier interpolation.

Lastly, I would like to suggest you to try the recent version of EPW so that I can easily keep track of your issue.

Sincerely,

H. Lee

xiaohyang1
Posts: 2
Joined: Mon Apr 26, 2021 10:54 am
Affiliation: Shandong University

Re: Why my lambda.phself obtained by epw is infinity?

Post by xiaohyang1 »

Hi H.Lee,

Thanks for your help, I want to use the input flags of ncarrier and carrier to calculate the el-ph linewidth. Because the output file is phself.linewidth, I think if I use the input flags of ncarrier and carrier, I will obtain the linewidth considering electron mobility.

Sincerely,
xiaohyang1

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