Dear all,
I am trying to calculate electron-phonon coupling strangth,anisotropic
Elishberg spectral function , anisotrotic superconducting gap* using EPW as
instructed from the site given below
http://epw.org.uk/Documentation/TutorialI am trying to run EPW on MgB2. I shall
be highly obliged if anyone help me to find my error. I have calculated using
the following steps:1.to run qe:mpirun -np 52 ../../../../bin/pw.x < scf.in >
scf.out
mpirun -np 52 ../../../../bin/pw.x < fit.in > fit.out
mpirun -np 10 ../../../../bin/ph.x < ph.in > ph.out
mpirun -np 10 ../../../../bin/q2r.x < q2r.in > q2r.outmpirun -np 10
../../../../bin/matdyn.x < matdyn.in > matdyn.outmpirun -np 1
../../../../bin/lambda.x < lambda.in > lambda.outpython3 pp.py2.to run
EPW:mpirun -np 4 ../../../../bin/pw.x < scf.in > scf.out
mpirun -np 4 ../../../../bin/pw.x -npool 52 < nscf.in > nscf.out
mpirun -np 4 ../../../../bin/epw.x -npool 52 < epw.in > epw.outIt is showing
error :Program EPW v.5.5 starts on 8May2023 at 11:23:30
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epw_readin (1):
Bad line in namelist &inputepw: " kmaps = .false." (error could be
in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...my input file is:&inputepw
prefix = 'MgB2',
amass(1) = 24.305,
amass(2) = 10.811
outdir = './'
ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 5
wannierize = .true.
num_iter = 500
dis_froz_max= 8.8
proj(1) = 'B:pz'
proj(2) = 'f=0.5,1.0,0.5:s'
proj(3) = 'f=0.0,0.5,0.5:s'
proj(4) = 'f=0.5,0.5,0.5:s'
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 = 15.00 ! K provide list of temperetures OR (nstemp and temps =
tempsmin tempsmax for even space mode)
nsiter = 500
muc = 0.16
dvscf_dir = '../phonons/save'
nk1 = 12
nk2 = 12
nk3 = 12
nq1 = 6
nq2 = 6
nq3 = 6
mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
/
Yours sincerelylxj_______________________________________________
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