EPW Forum

Dear experts and users,

I have run silicon phonon self energy, ihave a problem during an EPW calculation:
===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
25598.367289828169 25598.823011949724

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
and my epw.in is
--
&inputepw
prefix = 'si'
amass(1) = 28.0855
outdir = './'

iverbosity = 0

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

epwwrite = .true.
epwread = .false.

nbndsub = 8

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 16.5
dis_froz_max= -3.5
proj(1) = 'si:sp3'

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


fsthick = 10 ! eV (energy windows size)
temps = 300 ! K
degaussw = 0.1 ! eV

dvscf_dir = '../phonons/save'
filukk = './si.ukk'
filqf = 'meshes/path.dat'
nkf1 = 48
nkf2 = 48
nkf3 = 48

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6
/
and my ph.in is:
phonon calculation.
&inputph
outdir = './'
prefix = 'si',
tr2_ph = 1.0d-20
ldisp = .true.
amass(1) = 28.0855
nq1 = 6, nq2 = 6, nq3 = 6
fildyn = 'si.dyn'
fildvscf = 'dvscf'
/

I want to ask how to slove this problem.


Best

Hi,

Can you check what ion mass you are using for the PWScf calculation? There seems to be a mismatch between the ion masses.

Best,
Sabya.

Hi Aa410733031,

Can you please check if you have used the same mass in scf.in file for the ph.x and epw.x calculations? I see you have set "amass(1) = 28.0855" in your phonon calculation. Can you please see if you have used 28.0855 or 28.085 in your scf.in?
Thanks!

Gyanu

Thanks
I go to check my amass. I is the problem of nscf.in and scf.in amass is defferent.