Page 1 of 1

elphon_shuffle_wrap : error # 1: Problem with modes file

Posted: Wed Nov 08, 2023 1:18 am
by srp_001
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:

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
/                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          
The last 50 or so lines of my epw.out file are shown below:

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 ...
                                                                              
Any suggestions as to what else I can try would be greatly appreciated; Thank you very much.

Re: elphon_shuffle_wrap : error # 1: Problem with modes file

Posted: Sun Nov 12, 2023 11:26 pm
by stiwari
Hi,

The problem is with your patterns file which are generated by the phonon code in quantum espresso. 1) Please make sure that the nq1,nq2, and nq3 are the same as those used in the phonon calculation (ph.in). 2) Make sure that the pattern files are present there in the save folder.

If these two seem ok to you, please provide all the input (scf, nscf, and ph.in) and output (only .out) files.

Best,
Sabya.