[QE-users] error while run epw

Amadeus 760158264 at qq.com
Fri Mar 19 10:45:04 CET 2021


I am a weak user of Quantum Espresso and have been reading your article Phys Rev Lett 119.087003 recently. I hope to repeat the calculation results when I run mpirun-np../qe-6.7../epw.x -npool <epw.in>epw.out, error report:

Message from routine qes_read:magnetizationType:
do_magnetization: wrong number of occurrences
Message from routine qexsd_readschema :
error reading output_obj of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...

epw.in
&inputepw
prefix = 'NbS2',
amass(1) = 92.9064,
amass(2) = 32.065,
outdir = './'

ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 11,

wannierize = .true.
num_iter = 300
dis_win_max = 21
dis_froz_max= 13.5
proj(1) = 'S:pz'

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) = 'X 0.50 0.00 0.00 K 0.33 0.33 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_plot_format = gnuplot'

iverbosity = 2

eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.

fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV

degaussq = 0.5 ! meV
nqstep = 500

eliashberg = .true.

laniso = .true.
limag = .true.
lpade = .true.

conv_thr_iaxis = 1.0d-4

wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq

nstemp = 1 ! Nr. of temps
temps = 6.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)

nsiter = 500

muc = 0.16

dvscf_dir = '../Phonon/save'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20

nqf1 = 20
nqf2 = 20
nqf3 = 20
/
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