elphon_shuffle_wrap : error # 1: Problem with modes file
Posted: Wed Nov 08, 2023 1:18 am
Hello,
I am trying to run an EPW calculation on graphene to compute scattering times and mobility. However, I am running into the following error:elphon_shuffle_wrap : error # 1: Problem with modes file
I have looked at previous posts on this and have done the following:
- I made sure that the nscf.in k point mesh density matched the nk's in EPW
- for the nscf calculation, I generated the mesh using the kmesh.pl wannier script
- I made sure the nscf.out had the same number of k points
My epw.in file is shown below:
The last 50 or so lines of my epw.out file are shown below:
Any suggestions as to what else I can try would be greatly appreciated; Thank you very much.
I am trying to run an EPW calculation on graphene to compute scattering times and mobility. However, I am running into the following error:elphon_shuffle_wrap : error # 1: Problem with modes file
I have looked at previous posts on this and have done the following:
- I made sure that the nscf.in k point mesh density matched the nk's in EPW
- for the nscf calculation, I generated the mesh using the kmesh.pl wannier script
- I made sure the nscf.out had the same number of k points
My epw.in file is shown below:
Code: Select all
&inputepw
prefix = '2D'
amass(1) = 12.0107
outdir = './'
elph = .true.
epbwrite = .true.
epbread = .false.
ephwrite = .true.
epwwrite = .true.
epwread = .false.
lifc = .false.
carrier = .false.
scattering = .true.
scattering_serta=.true.
int_mob = .true.
ep_coupling = .true.
elecselfen = .true.
phonselfen = .true.
wannierize = .true.
dis_froz_min= -1d3
dis_froz_max= -0.9d3
dis_win_min = -1d3
dis_win_max = 1d3
num_iter = 300
iprint = 2
iverbosity = 1
efermi_read = .true.
a2f = .true.
fsthick = 2.80284905 ! eV
temps = 300! K
degaussw = 0.05 ! eV
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0000000000 0.0000000000 0.0000000000 M 0.0000000000 -0.5000000000 0.0000000000'
wdata(4) = 'M 0.0000000000 -0.5000000000 0.0000000000 K 0.3333333333 -0.6666666667 0.0000000000'
wdata(5) = 'K 0.3333333333 -0.6666666667 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'num_print_cycles = 1'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 300'
wdata(11) = 'dis_mix_ratio = 1.0'
proj(1) = 'random'
dvscf_dir = './save'
filukk = './C.ukk'
nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 12
nq2 = 12
nq3 = 1
nqf1 = 20
nqf2 = 20
nqf3 = 20
nkf1 = 20
nkf2 = 20
nkf3 = 20
/
Code: Select all
138 of 144 on ionode
139 of 144 on ionode
140 of 144 on ionode
141 of 144 on ionode
142 of 144 on ionode
143 of 144 on ionode
144 of 144 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.71046 0.28505 0.86047) : 10.94706
( 0.84235 -0.00314 2.21271) : 2.06681
( 0.27560 1.16504 10.20454) : 16.25189
( 0.44127 0.32934 2.60448) : 10.87585
( 0.05324 0.74945 2.32366) : 10.35836
( 0.50875 0.85297 2.16535) : 8.81059
( 0.41970 0.38550 1.88425) : 14.49698
( -0.48503 0.41892 10.02872) : 7.02151
-------------------------------------------------------------------
WANNIER : 120.87s CPU 120.96s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.08s CPU 0.09s WALL ( 1 calls)
Estimated size of gmap: ngxx = 7569
Symmetries of Bravais lattice: 24
Symmetries of crystal: 24
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine elphon_shuffle_wrap (1):
Problem with modes file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...