Issue in running EPW during mobility calculation in graphene

[ershad_sharifi]

Hi dear developers, I am facing an issue during the Wannierization step: the calculation runs normally until the point shown in the log I shared (up to the AMN stage with 144 k-points in 2 pools), but immediately after that the program stops and throws an error. I'm not sure what causes the failure at this stage, and I would appreciate your help in identifying whether the problem is related to the .nnkp/.amn files, the Wannier90 interface, or the parallelization settings. I can provide the full error message or input files if needed.

epw output file:
-------------------------------------------------------------------
Wannierization on 12 x 12 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.00000 0.00000 0.25000) : l = -3 mr = 1
( 0.00000 0.00000 0.25000) : l = -3 mr = 2
( 0.00000 0.00000 0.25000) : l = -3 mr = 3
( 0.00000 0.00000 0.25000) : l = -3 mr = 4
( 0.33333 0.66667 0.25000) : l = -3 mr = 1
( 0.33333 0.66667 0.25000) : l = -3 mr = 2
( 0.33333 0.66667 0.25000) : l = -3 mr = 3
( 0.33333 0.66667 0.25000) : l = -3 mr = 4

- Number of bands is ( 40)
- Number of total bands is ( 40)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 144 in 2 pools
1 of 72 on ionode



epw input file:
&inputepw
prefix = 'graphene'
amass(1) = 12.011
outdir = './'

elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1

! =======================
! Bands / Wannierization
! =======================
wannierize = .true.
num_iter = 2000
iprint = 2
nbndsub = 8
system_2d = 'gaussian'
dis_win_max = 15.0
dis_froz_max = 5.0

proj(1) = 'C:sp3'
proj(2) = 'C:sp3'


wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.333333333333 0.333333333333 0.00'
wdata(5) = 'K 0.333333333333 0.333333333333 0.00 G 0.0 0.0 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'dis_num_iter = 5000'
wdata(9) = 'num_print_cycles = 10'
wdata(10) = 'dis_mix_ratio = 1.0'
wdata(11) = 'conv_tol = 1E-12'
wdata(12) = 'conv_window = 4'
iverbosity = 3
! ==========================
! EPW self-energy / a2F
! ==========================
elecselfen = .false.
phonselfen = .false.
a2f = .false.

fsthick = 2.80284905
temps = 1
degaussw = 0.05
ngaussw = -99
efermi_read = .true
fermi_energy = -4.228393
dvscf_dir = './save'

band_plot = .true.
filkf = './LGX.txt'
filqf = './LGX.txt'

! =====================
! 2D k/q meshes
! =====================
nk1 = 12
nk2 = 12
nk3 = 1

nq1 = 3
nq2 = 3
nq3 = 1
/

[stiwari]

Hi,

I see you have two projections "proj(1): C:sp3" and again the same as proj(2). You don't need that. Here you are projecting the Wannier orbitals on Carbon atom species; so just one "proj(1): C:sp3" is good. That would still mean you have two sp3 orbital projections on two C atoms, leading to a total 8 bands (nbndsub=8).

Try this change, otherwise, if the error persists, please attach the .wout file.

Best regards,
Sabya.