Error:coarse k-mesh needs to be strictly positive in 1st BZ
Posted: Fri May 06, 2016 8:53 pm
Dear all, I am running EPW for my structure and the error I am getting is:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from epw_setup : error # 1
coarse k-mesh needs to be strictly positive in 1st BZ
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input is :
&inputepw
prefix = 'mos2',
amass(1) = 32.07
amass(2) = 95.94
outdir = '/home/emoujaes//Elie/EPW/epw/OUT/'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epf_mem = .true.
etf_mem = .true.
nbndsub = 11
nbndskip = 0
wannierize = .true.
num_iter = 300
proj(1) = 'S:p'
proj(2) = 'Mo:d'
dis_froz_min = -8.0d0
dis_froz_max = 3.0d0
iverbosity = 0
degaussq=0.5
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .false.
phonselfen = .true.
fly = .true.
a2f = .true.
fsthick = 1
eptemp = 300
degaussw = 0.15
dvscf_dir = '/home/emoujaes/Elie/EPW/phonons/save'
nk1 = 16
nk2 = 16
nk3 = 16
nq1 = 4
nq2 = 4
nq3 = 4
nqf1 = 12
nqf2 = 12
nqf3 = 12
nkf1 = 16
nkf2 = 16
nkf3 = 16
/
28 cartesian
0.00000 0.00000 0.00000
0.00000 0.00000 0.02564
0.00000 0.00000 0.05128
0.00000 0.00000 -0.07692
0.00000 0.19245 0.00000
0.00000 0.19245 0.02564
0.00000 0.19245 0.05128
0.00000 0.19245 -0.07692
0.00000 0.38490 0.00000
0.00000 0.38490 0.02564
0.00000 0.38490 0.05128
0.00000 0.38490 -0.07692
0.00000 -0.57735 0.00000
0.00000 -0.57735 0.02564
0.00000 -0.57735 0.05128
0.00000 -0.57735 -0.07692
0.16667 0.28868 0.00000
0.16667 0.28868 0.02564
0.16667 0.28868 0.05128
0.16667 0.28868 -0.07692
0.16667 0.48113 0.00000
0.16667 0.48113 0.02564
0.16667 0.48113 0.05128
0.16667 0.48113 -0.07692
0.33333 0.57735 0.00000
0.33333 0.57735 0.02564
0.33333 0.57735 0.05128
0.33333 0.57735 -0.07692
What could be the error?
Thanks
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from epw_setup : error # 1
coarse k-mesh needs to be strictly positive in 1st BZ
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input is :
&inputepw
prefix = 'mos2',
amass(1) = 32.07
amass(2) = 95.94
outdir = '/home/emoujaes//Elie/EPW/epw/OUT/'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epf_mem = .true.
etf_mem = .true.
nbndsub = 11
nbndskip = 0
wannierize = .true.
num_iter = 300
proj(1) = 'S:p'
proj(2) = 'Mo:d'
dis_froz_min = -8.0d0
dis_froz_max = 3.0d0
iverbosity = 0
degaussq=0.5
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .false.
phonselfen = .true.
fly = .true.
a2f = .true.
fsthick = 1
eptemp = 300
degaussw = 0.15
dvscf_dir = '/home/emoujaes/Elie/EPW/phonons/save'
nk1 = 16
nk2 = 16
nk3 = 16
nq1 = 4
nq2 = 4
nq3 = 4
nqf1 = 12
nqf2 = 12
nqf3 = 12
nkf1 = 16
nkf2 = 16
nkf3 = 16
/
28 cartesian
0.00000 0.00000 0.00000
0.00000 0.00000 0.02564
0.00000 0.00000 0.05128
0.00000 0.00000 -0.07692
0.00000 0.19245 0.00000
0.00000 0.19245 0.02564
0.00000 0.19245 0.05128
0.00000 0.19245 -0.07692
0.00000 0.38490 0.00000
0.00000 0.38490 0.02564
0.00000 0.38490 0.05128
0.00000 0.38490 -0.07692
0.00000 -0.57735 0.00000
0.00000 -0.57735 0.02564
0.00000 -0.57735 0.05128
0.00000 -0.57735 -0.07692
0.16667 0.28868 0.00000
0.16667 0.28868 0.02564
0.16667 0.28868 0.05128
0.16667 0.28868 -0.07692
0.16667 0.48113 0.00000
0.16667 0.48113 0.02564
0.16667 0.48113 0.05128
0.16667 0.48113 -0.07692
0.33333 0.57735 0.00000
0.33333 0.57735 0.02564
0.33333 0.57735 0.05128
0.33333 0.57735 -0.07692
What could be the error?
Thanks