EPW Forum

Dear friends
May I ask, everyone, why NaN appeared when calculating the ME equation of the second temperature, and the next temperature was not calculated, the program was directly job done, is it because there was no convergence at this temperature? What parameter controls the convergence here?

Here is my epw.in

--
&inputepw
prefix = 'LiBC',
amass(1) = 6.941,
amass(2) = 10.811,
amass(3) = 12.0107,
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 9,

wannierize = .true.
num_iter = 500
dis_froz_max= 5
proj(1) = 'Li:p'
proj(2) = 'B:p'
proj(3) = 'C:p'

iverbosity = 2

eps_acustic = 2.0
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.2 ! eV
degaussw = 0.05 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

fermi_plot = .true.
ephwrite = .true.

eliashberg = .true.

liso = .true.
limag = .true.
lpade = .true.

conv_thr_iaxis = 1.0d-3

wscut = 0.5 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 11 ! Nr. of temps
temps = 10 60 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.2

dvscf_dir = './save'

nk1 = 10
nk2 = 10
nk3 = 1

nq1 = 5
nq2 = 5
nq3 = 1

mp_mesh_k = .true.

nkf1 = 60
nkf2 = 60
nkf3 = 1

nqf1 = 60
nqf2 = 60
nqf3 = 1
/
Yours sincerely
Shi

Hi Shi,
Usually, if the number you are printing is not a number, then NAN appears in your output files. I can not say why in your case without seeing your full output file.

The convergence is controlled (for limag = .true) by; https://docs.epw-code.org/doc/Inputs.ht ... -thr-iaxis

Happy EPWing,
Hari