[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
/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210319/d7158419/attachment.html>
More information about the users
mailing list