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Error:coarse k-mesh needs to be strictly positive in 1st BZ 
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Joined: Thu Jul 13, 2017 6:23 am
Posts: 10
University: IISER pune
Post Re: Error:coarse k-mesh needs to be strictly positive in 1st
dear users, I am also getting the same problem for my 2d PbI2 system. and yes , my k points in nscf output file and input file are different. I tried your suggestion nosym = .true. , but It didn't work. I am giving you my epw input file.
&inputepw
prefix = 'pbi2'
amass(1)=207.2
amass(2)=126.904477

outdir = './'

iverbosity = 3

elph = .true.
epbwrite = .true.
epbread = .false.

etf_mem = .true.

epwwrite = .true.
epwread = .false.

nbndsub = 17
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 20
dis_froz_max= 1
proj(1) = 'Pb:s'
proj(2) = 'Pb:p'
proj(3) = 'Pb:d'
proj(4) = 'I:s'
proj(5) = 'I:p'
system_2d = .true.
elecselfen = .true.
nest_fn = .true.
phonselfen = .false.
a2f = .false.

specfun = .true.
wmin_specfun = -10
wmax_specfun = 10
parallel_k = .true.
parallel_q = .false.

fsthick = 15 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 1.0 ! eV

dvscf_dir = './save/'
filukk = './pbi2.ukk'

nkf1 = 24
nkf2 = 24
nkf3 = 1

nqf1 = 12
nqf2 = 12
nqf3 = 1

nk1 = 12
nk2 = 12
nk3 = 1

nq1 = 3
nq2 = 3
nq3 = 1
/
3 cartesian
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.384965155 0.000000000 1.0
0.333389604 0.577447733 0.000000000 1.0


and k points in nscf input file
0.00000000 0.00000000 0.00000000 6.944444e-03
0.00000000 0.08333333 0.00000000 6.944444e-03
0.00000000 0.16666667 0.00000000 6.944444e-03
0.00000000 0.25000000 0.00000000 6.944444e-03
0.00000000 0.33333333 0.00000000 6.944444e-03
0.00000000 0.41666667 0.00000000 6.944444e-03
0.00000000 0.50000000 0.00000000 6.944444e-03
0.00000000 0.58333333 0.00000000 6.944444e-03
0.00000000 0.66666667 0.00000000 6.944444e-03
0.00000000 0.75000000 0.00000000 6.944444e-03
0.00000000 0.83333333 0.00000000 6.944444e-03
0.00000000 0.91666667 0.00000000 6.944444e-03
0.08333333 0.00000000 0.00000000 6.944444e-03
0.08333333 0.08333333 0.00000000 6.944444e-03
0.08333333 0.16666667 0.00000000 6.944444e-03
0.08333333 0.25000000 0.00000000 6.944444e-03
0.08333333 0.33333333 0.00000000 6.944444e-03
0.08333333 0.41666667 0.00000000 6.944444e-03
0.08333333 0.50000000 0.00000000 6.944444e-03
0.08333333 0.58333333 0.00000000 6.944444e-03
0.08333333 0.66666667 0.00000000 6.944444e-03
0.08333333 0.75000000 0.00000000 6.944444e-03
0.08333333 0.83333333 0.00000000 6.944444e-03
0.08333333 0.91666667 0.00000000 6.944444e-03
0.16666667 0.00000000 0.00000000 6.944444e-03
0.16666667 0.08333333 0.00000000 6.944444e-03
0.16666667 0.16666667 0.00000000 6.944444e-03
0.16666667 0.25000000 0.00000000 6.944444e-03
0.16666667 0.33333333 0.00000000 6.944444e-03
0.16666667 0.41666667 0.00000000 6.944444e-03
0.16666667 0.50000000 0.00000000 6.944444e-03
0.16666667 0.58333333 0.00000000 6.944444e-03
0.16666667 0.66666667 0.00000000 6.944444e-03
0.16666667 0.75000000 0.00000000 6.944444e-03
0.16666667 0.83333333 0.00000000 6.944444e-03
0.16666667 0.91666667 0.00000000 6.944444e-03
0.25000000 0.00000000 0.00000000 6.944444e-03
0.25000000 0.08333333 0.00000000 6.944444e-03
0.25000000 0.16666667 0.00000000 6.944444e-03
0.25000000 0.25000000 0.00000000 6.944444e-03
0.25000000 0.33333333 0.00000000 6.944444e-03
0.25000000 0.41666667 0.00000000 6.944444e-03
0.25000000 0.50000000 0.00000000 6.944444e-03
0.25000000 0.58333333 0.00000000 6.944444e-03
0.25000000 0.66666667 0.00000000 6.944444e-03
0.25000000 0.75000000 0.00000000 6.944444e-03
0.25000000 0.83333333 0.00000000 6.944444e-03
0.25000000 0.91666667 0.00000000 6.944444e-03
0.33333333 0.00000000 0.00000000 6.944444e-03
0.33333333 0.08333333 0.00000000 6.944444e-03
0.33333333 0.16666667 0.00000000 6.944444e-03
0.33333333 0.25000000 0.00000000 6.944444e-03
0.33333333 0.33333333 0.00000000 6.944444e-03
0.33333333 0.41666667 0.00000000 6.944444e-03
0.33333333 0.50000000 0.00000000 6.944444e-03
0.33333333 0.58333333 0.00000000 6.944444e-03
0.33333333 0.66666667 0.00000000 6.944444e-03
0.33333333 0.75000000 0.00000000 6.944444e-03
0.33333333 0.83333333 0.00000000 6.944444e-03
0.33333333 0.91666667 0.00000000 6.944444e-03
0.41666667 0.00000000 0.00000000 6.944444e-03
0.41666667 0.08333333 0.00000000 6.944444e-03
0.41666667 0.16666667 0.00000000 6.944444e-03
0.41666667 0.25000000 0.00000000 6.944444e-03
0.41666667 0.33333333 0.00000000 6.944444e-03
0.41666667 0.41666667 0.00000000 6.944444e-03
0.41666667 0.50000000 0.00000000 6.944444e-03
0.41666667 0.58333333 0.00000000 6.944444e-03
0.41666667 0.66666667 0.00000000 6.944444e-03
0.41666667 0.75000000 0.00000000 6.944444e-03
0.41666667 0.83333333 0.00000000 6.944444e-03
0.41666667 0.91666667 0.00000000 6.944444e-03
0.50000000 0.00000000 0.00000000 6.944444e-03
0.50000000 0.08333333 0.00000000 6.944444e-03
0.50000000 0.16666667 0.00000000 6.944444e-03
0.50000000 0.25000000 0.00000000 6.944444e-03
0.50000000 0.33333333 0.00000000 6.944444e-03
0.50000000 0.41666667 0.00000000 6.944444e-03
0.50000000 0.50000000 0.00000000 6.944444e-03
0.50000000 0.58333333 0.00000000 6.944444e-03
0.50000000 0.66666667 0.00000000 6.944444e-03
0.50000000 0.75000000 0.00000000 6.944444e-03
0.50000000 0.83333333 0.00000000 6.944444e-03
0.50000000 0.91666667 0.00000000 6.944444e-03
0.58333333 0.00000000 0.00000000 6.944444e-03
0.58333333 0.08333333 0.00000000 6.944444e-03
0.58333333 0.16666667 0.00000000 6.944444e-03
0.58333333 0.25000000 0.00000000 6.944444e-03
0.58333333 0.33333333 0.00000000 6.944444e-03
0.58333333 0.41666667 0.00000000 6.944444e-03
0.58333333 0.50000000 0.00000000 6.944444e-03
0.58333333 0.58333333 0.00000000 6.944444e-03
0.58333333 0.66666667 0.00000000 6.944444e-03
0.58333333 0.75000000 0.00000000 6.944444e-03
0.58333333 0.83333333 0.00000000 6.944444e-03
0.58333333 0.91666667 0.00000000 6.944444e-03
0.66666667 0.00000000 0.00000000 6.944444e-03
0.66666667 0.08333333 0.00000000 6.944444e-03
0.66666667 0.16666667 0.00000000 6.944444e-03
0.66666667 0.25000000 0.00000000 6.944444e-03
0.66666667 0.33333333 0.00000000 6.944444e-03
0.66666667 0.41666667 0.00000000 6.944444e-03
0.66666667 0.50000000 0.00000000 6.944444e-03
0.66666667 0.58333333 0.00000000 6.944444e-03
0.66666667 0.66666667 0.00000000 6.944444e-03
0.66666667 0.75000000 0.00000000 6.944444e-03
0.66666667 0.83333333 0.00000000 6.944444e-03
0.66666667 0.91666667 0.00000000 6.944444e-03
0.75000000 0.00000000 0.00000000 6.944444e-03
0.75000000 0.08333333 0.00000000 6.944444e-03
0.75000000 0.16666667 0.00000000 6.944444e-03
0.75000000 0.25000000 0.00000000 6.944444e-03
0.75000000 0.33333333 0.00000000 6.944444e-03
0.75000000 0.41666667 0.00000000 6.944444e-03
0.75000000 0.50000000 0.00000000 6.944444e-03
0.75000000 0.58333333 0.00000000 6.944444e-03
0.75000000 0.66666667 0.00000000 6.944444e-03
0.75000000 0.75000000 0.00000000 6.944444e-03
0.75000000 0.83333333 0.00000000 6.944444e-03
0.75000000 0.91666667 0.00000000 6.944444e-03
0.83333333 0.00000000 0.00000000 6.944444e-03
0.83333333 0.08333333 0.00000000 6.944444e-03
0.83333333 0.16666667 0.00000000 6.944444e-03
0.83333333 0.25000000 0.00000000 6.944444e-03
0.83333333 0.33333333 0.00000000 6.944444e-03
0.83333333 0.41666667 0.00000000 6.944444e-03
0.83333333 0.50000000 0.00000000 6.944444e-03
0.83333333 0.58333333 0.00000000 6.944444e-03
0.83333333 0.66666667 0.00000000 6.944444e-03
0.83333333 0.75000000 0.00000000 6.944444e-03
0.83333333 0.83333333 0.00000000 6.944444e-03
0.83333333 0.91666667 0.00000000 6.944444e-03
0.91666667 0.00000000 0.00000000 6.944444e-03
0.91666667 0.08333333 0.00000000 6.944444e-03
0.91666667 0.16666667 0.00000000 6.944444e-03
0.91666667 0.25000000 0.00000000 6.944444e-03
0.91666667 0.33333333 0.00000000 6.944444e-03
0.91666667 0.41666667 0.00000000 6.944444e-03
0.91666667 0.50000000 0.00000000 6.944444e-03
0.91666667 0.58333333 0.00000000 6.944444e-03
0.91666667 0.66666667 0.00000000 6.944444e-03
0.91666667 0.75000000 0.00000000 6.944444e-03
0.91666667 0.83333333 0.00000000 6.944444e-03
0.91666667 0.91666667 0.00000000 6.944444e-03

and k points in output of nscf file is
0.0000000 0.0000000 0.0000000 0.0138889
0.0000000 0.0962413 0.0000000 0.0138889
0.0000000 0.1924826 0.0000000 0.0138889
0.0000000 0.2887239 0.0000000 0.0138889
0.0000000 0.3849652 0.0000000 0.0138889
0.0000000 0.4812064 0.0000000 0.0138889
0.0000000 0.5774477 0.0000000 0.0138889
0.0000000 0.6736890 0.0000000 0.0138889
0.0000000 0.7699303 0.0000000 0.0138889
0.0000000 0.8661716 0.0000000 0.0138889
0.0000000 0.9624129 0.0000000 0.0138889
0.0000000 1.0586542 0.0000000 0.0138889
0.0833474 0.0481206 0.0000000 0.0138889
0.0833474 0.1443619 0.0000000 0.0138889
0.0833474 0.2406032 0.0000000 0.0138889
0.0833474 0.3368445 0.0000000 0.0138889
0.0833474 0.4330858 0.0000000 0.0138889
0.0833474 0.5293271 0.0000000 0.0138889
0.0833474 0.6255684 0.0000000 0.0138889
0.0833474 0.7218097 0.0000000 0.0138889
0.0833474 0.8180510 0.0000000 0.0138889
0.0833474 0.9142922 0.0000000 0.0138889
0.0833474 1.0105335 0.0000000 0.0138889
0.0833474 1.1067748 0.0000000 0.0138889
0.1666948 0.0962413 0.0000000 0.0138889
0.1666948 0.1924826 0.0000000 0.0138889
0.1666948 0.2887239 0.0000000 0.0138889
0.1666948 0.3849652 0.0000000 0.0138889
0.1666948 0.4812064 0.0000000 0.0138889
0.1666948 0.5774477 0.0000000 0.0138889
0.1666948 0.6736890 0.0000000 0.0138889
0.1666948 0.7699303 0.0000000 0.0138889
0.1666948 0.8661716 0.0000000 0.0138889
0.1666948 0.9624129 0.0000000 0.0138889
0.1666948 1.0586542 0.0000000 0.0138889
0.1666948 1.1548955 0.0000000 0.0138889
0.2500422 0.1443619 0.0000000 0.0138889
0.2500422 0.2406032 0.0000000 0.0138889
0.2500422 0.3368445 0.0000000 0.0138889
0.2500422 0.4330858 0.0000000 0.0138889
0.2500422 0.5293271 0.0000000 0.0138889
0.2500422 0.6255684 0.0000000 0.0138889
0.2500422 0.7218097 0.0000000 0.0138889
0.2500422 0.8180510 0.0000000 0.0138889
0.2500422 0.9142922 0.0000000 0.0138889
0.2500422 1.0105335 0.0000000 0.0138889
0.2500422 1.1067748 0.0000000 0.0138889
0.2500422 1.2030161 0.0000000 0.0138889
0.3333896 0.1924826 0.0000000 0.0138889
0.3333896 0.2887239 0.0000000 0.0138889
0.3333896 0.3849652 0.0000000 0.0138889
0.3333896 0.4812064 0.0000000 0.0138889
0.3333896 0.5774477 0.0000000 0.0138889
0.3333896 0.6736890 0.0000000 0.0138889
0.3333896 0.7699303 0.0000000 0.0138889
0.3333896 0.8661716 0.0000000 0.0138889
0.3333896 0.9624129 0.0000000 0.0138889
0.3333896 1.0586542 0.0000000 0.0138889
0.3333896 1.1548955 0.0000000 0.0138889
0.3333896 1.2511368 0.0000000 0.0138889
0.4167370 0.2406032 0.0000000 0.0138889
0.4167370 0.3368445 0.0000000 0.0138889
0.4167370 0.4330858 0.0000000 0.0138889
0.4167370 0.5293271 0.0000000 0.0138889
0.4167370 0.6255684 0.0000000 0.0138889
0.4167370 0.7218097 0.0000000 0.0138889
0.4167370 0.8180510 0.0000000 0.0138889
0.4167370 0.9142922 0.0000000 0.0138889
0.4167370 1.0105335 0.0000000 0.0138889
0.4167370 1.1067748 0.0000000 0.0138889
0.4167370 1.2030161 0.0000000 0.0138889
0.4167370 1.2992574 0.0000000 0.0138889
0.5000844 0.2887239 0.0000000 0.0138889
0.5000844 0.3849652 0.0000000 0.0138889
0.5000844 0.4812064 0.0000000 0.0138889
0.5000844 0.5774477 0.0000000 0.0138889
0.5000844 0.6736890 0.0000000 0.0138889
0.5000844 0.7699303 0.0000000 0.0138889
0.5000844 0.8661716 0.0000000 0.0138889
0.5000844 0.9624129 0.0000000 0.0138889
0.5000844 1.0586542 0.0000000 0.0138889
0.5000844 1.1548955 0.0000000 0.0138889
0.5000844 1.2511368 0.0000000 0.0138889
0.5000844 1.3473780 0.0000000 0.0138889
0.5834318 0.3368445 0.0000000 0.0138889
0.5834318 0.4330858 0.0000000 0.0138889
0.5834318 0.5293271 0.0000000 0.0138889
0.5834318 0.6255684 0.0000000 0.0138889
0.5834318 0.7218097 0.0000000 0.0138889
0.5834318 0.8180510 0.0000000 0.0138889
0.5834318 0.9142922 0.0000000 0.0138889
0.5834318 1.0105335 0.0000000 0.0138889
0.5834318 1.1067748 0.0000000 0.0138889
0.5834318 1.2030161 0.0000000 0.0138889
0.5834318 1.2992574 0.0000000 0.0138889
0.5834318 1.3954987 0.0000000 0.0138889
0.6667792 0.3849652 0.0000000 0.0138889
0.6667792 0.4812064 0.0000000 0.0138889
0.6667792 0.5774477 0.0000000 0.0138889
0.6667792 0.6736890 0.0000000 0.0138889
0.6667792 0.7699303 0.0000000 0.0138889
0.6667792 0.8661716 0.0000000 0.0138889
0.6667792 0.9624129 0.0000000 0.0138889
0.6667792 1.0586542 0.0000000 0.0138889
0.6667792 1.1548955 0.0000000 0.0138889
0.6667792 1.2511368 0.0000000 0.0138889
0.6667792 1.3473780 0.0000000 0.0138889
0.6667792 1.4436193 0.0000000 0.0138889
0.7501266 0.4330858 0.0000000 0.0138889
0.7501266 0.5293271 0.0000000 0.0138889
0.7501266 0.6255684 0.0000000 0.0138889
0.7501266 0.7218097 0.0000000 0.0138889
0.7501266 0.8180510 0.0000000 0.0138889
0.7501266 0.9142922 0.0000000 0.0138889
0.7501266 1.0105335 0.0000000 0.0138889
0.7501266 1.1067748 0.0000000 0.0138889
0.7501266 1.2030161 0.0000000 0.0138889
0.7501266 1.2992574 0.0000000 0.0138889
0.7501266 1.3954987 0.0000000 0.0138889
0.7501266 1.4917400 0.0000000 0.0138889
0.8334740 0.4812064 0.0000000 0.0138889
0.8334740 0.5774477 0.0000000 0.0138889
0.8334740 0.6736890 0.0000000 0.0138889
0.8334740 0.7699303 0.0000000 0.0138889
0.8334740 0.8661716 0.0000000 0.0138889
0.8334740 0.9624129 0.0000000 0.0138889
0.8334740 1.0586542 0.0000000 0.0138889
0.8334740 1.1548955 0.0000000 0.0138889
0.8334740 1.2511368 0.0000000 0.0138889
0.8334740 1.3473780 0.0000000 0.0138889
0.8334740 1.4436193 0.0000000 0.0138889
0.8334740 1.5398606 0.0000000 0.0138889
0.9168214 0.5293271 0.0000000 0.0138889
0.9168214 0.6255684 0.0000000 0.0138889
0.9168214 0.7218097 0.0000000 0.0138889
0.9168214 0.8180510 0.0000000 0.0138889
0.9168214 0.9142922 0.0000000 0.0138889
0.9168214 1.0105335 0.0000000 0.0138889
0.9168214 1.1067748 0.0000000 0.0138889
0.9168214 1.2030161 0.0000000 0.0138889
0.9168214 1.2992574 0.0000000 0.0138889
0.9168214 1.3954987 0.0000000 0.0138889
0.9168214 1.4917400 0.0000000 0.0138889
0.9168214 1.5879813 0.0000000 0.0138889
thanks in advance


Mon Aug 07, 2017 6:12 am
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 131
University: University of Oxford
Post Re: Error:coarse k-mesh needs to be strictly positive in 1st
Hi,
Did you specify in the input crystal coordinates? and are they the same units in the ouput?
Cheers
Carla

_________________
Carla Verdi
Department of Materials | University of Oxford
Parks Road | OX1 3PH Oxford


Thu Aug 17, 2017 10:20 am
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 43
University: IIIT Allahabad
Post Re: Error:coarse k-mesh needs to be strictly positive in 1st
Dear All,
Please tell me the process of resolving the error

Error in routine epw_setup (1):
coarse k-mesh needs to be strictly positive in 1st BZ

I am suffering with the same error.I will be waiting for the response.

Thanks and regards,
Anindya Bose
Research Fellow
IIIT ALLAHABAD


Thu May 10, 2018 10:36 am
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Joined: Tue Jul 10, 2018 10:04 pm
Posts: 1
University: Yale University
Post Re: Error:coarse k-mesh needs to be strictly positive in 1st
Dear all,

what did you do to get positive-only k-points from the automatic K-mesh?

Uriel


Wed Jul 11, 2018 3:55 pm
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 43
University: IIIT Allahabad
Post Re: Error:coarse k-mesh needs to be strictly positive in 1st
Dear Uriel,
Add the command nosym=.true., in nscf and I hope your problem will be solved.

Best regards,
Anindya Bose


Thu Jul 12, 2018 6:36 am
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