I am encountering the following error during the second EPW run (explrn = .true.) of an exciton-polaron calculation using Quantum ESPRESSO 7.5 (EPW). I am following the LiF exciton-polaron tutorial for all the previous steps. The first EPW run completes successfully and writes the Wannier Hamiltonian.
epw2.out:
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-------------------------------------------------------------------
Using SnS2.ukk from disk
-------------------------------------------------------------------
HDF5 is used in the current build. Exciton-phonon coupling calculations are enabled.
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 9
Computes the analytic long-range interaction for polar materials [lpolar]
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 0
Number of WS vectors for phonons 0
Number of WS vectors for electron-phonon 0
Maximum number of cores for efficient parallelization 0
Results may improve by using use_ws == .TRUE.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 303Mb
VmPeak = 579Mb
===================================================================
Using q-mesh file: ./path.kpt
Size of q point mesh for interpolation: 301
Using k-mesh file: ./path.kpt
Size of k point mesh for interpolation: 301
Max number of k points per pool: 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiagh2 (8):
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
epw1.in:
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&inputepw
! General Flags
prefix = 'AB'
outdir = './'
dvscf_dir = './save/'
! Core EPW Control Flags
elph = .true.
epwwrite = .true.
epwread = .false.
epbwrite = .true.
epbread = .false.
etf_mem = 0
epw_memdist = .true.
! Wannierization Flags
wannierize = .true.
eig_read = .true.
nbndsub = 9
num_iter = 20000
iprint = 2
proj(1) = 'A : p'
proj(2) = 'B : p'
dis_win_max = xyz
dis_froz_max = xyz
dis_froz_min = xyz
dis_win_min = xyz
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0000 0.0000 0.0000 M 0.5000 0.0000 0.0000'
wdata(4) = 'M 0.5000 0.0000 0.0000 K 0.3333 0.3333 0.0000'
wdata(5) = 'K 0.3333 0.3333 0.0000 G 0.0000 0.0000 0.0000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot xmgrace'
wdata(8) = 'guiding_centres = .true.'
wdata(9) = 'dis_num_iter = 10000'
wdata(10) = 'dis_conv_window = 10'
wdata(11) = 'dis_conv_tol = 1.0e-9'
wdata(12) = 'conv_window = 10'
wdata(13) = 'conv_tol = 1.0e-9'
! Real-Space Visualization of W90 functions
wdata(14) = 'wannier_plot = .true.'
wdata(15) = 'wannier_plot_supercell = 4 4 2'
wdata(16) = 'wannier_plot_radius = 3.5'
! Exciton-Polaron Flags
lpolar = .true.
exciton = .true.
explrn = .false.
! No. of exciton states
negnv_explrn = 20
nbndv_explrn = 13 ! Match the valence band in BSE calcs.
nbndc_explrn = 13 ! Match the conduction band in BSE calcs.
! Brillouin Zone (BZ) Grid Flags (Coarse Grids)
nk1 = 10
nk2 = 10
nk3 = 1
nq1 = 10
nq2 = 10
nq3 = 1
asr_typ = 'crystal'
use_ws = .true.
lifc = .false.
! Plotting Band Structure and Phonons
band_plot = .true.
filkf = './path.kpt'
filqf = './path.kpt'
/
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inputepw
! General Flags
prefix = 'AB'
outdir = './'
dvscf_dir = './save/'
! Core EPW Control Flags
elph = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.
etf_mem = 0
! Wannier Basis Flags
wannierize = .false.
nbndsub = 9
! Exciton-Polaron Flags
lpolar = .true.
exciton = .true.
explrn = .true.
negnv_explrn = 20
nbndv_explrn = 13 ! Match the valence band in BSE calcs.
nbndc_explrn = 13 ! Match the conduction band in BSE calcs.
init_plrn = 5
niter_plrn = 500
band_plot = .true.
filkf = './path.kpt'
filqf = './path.kpt'
/