Error:coarse k-mesh needs to be strictly positive in 1st BZ

Post here questions linked with issue while running the EPW code

Moderator: stiwari

vinpandey
Posts: 18
Joined: Thu Jul 13, 2017 6:23 am
Affiliation:

Re: Error:coarse k-mesh needs to be strictly positive in 1st

Post by vinpandey »

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

carla.verdi
Posts: 155
Joined: Thu Jan 14, 2016 10:52 am
Affiliation:

Re: Error:coarse k-mesh needs to be strictly positive in 1st

Post by carla.verdi »

Hi,
Did you specify in the input crystal coordinates? and are they the same units in the ouput?
Cheers
Carla

anindya@iiita
Posts: 75
Joined: Sat Mar 03, 2018 7:37 am
Affiliation:

Re: Error:coarse k-mesh needs to be strictly positive in 1st

Post by anindya@iiita »

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

urnm
Posts: 1
Joined: Tue Jul 10, 2018 10:04 pm
Affiliation:

Re: Error:coarse k-mesh needs to be strictly positive in 1st

Post by urnm »

Dear all,

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

Uriel

anindya@iiita
Posts: 75
Joined: Sat Mar 03, 2018 7:37 am
Affiliation:

Re: Error:coarse k-mesh needs to be strictly positive in 1st

Post by anindya@iiita »

Dear Uriel,
Add the command nosym=.true., in nscf and I hope your problem will be solved.

Best regards,
Anindya Bose

harishpvv
Posts: 6
Joined: Thu Aug 19, 2021 8:35 am
Affiliation: Scholar

Re: Error:coarse k-mesh needs to be strictly positive in 1st BZ

Post by harishpvv »

Dear all,

How to get rid of negative k-points in nscf.out, I used nosym=.true. in nscf.in but it printed -ve kpoints in output.

Thanks in advance.
Harish

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error:coarse k-mesh needs to be strictly positive in 1st BZ

Post by hlee »

Dear Harish:

Could you try the instructions described in my previous post:
viewtopic.php?p=4075#p4075
In order to solve this issue, you need to use calculation='bands' instead of calculation='nscf' in nscf.in without nosym=.true.

Please see the first item of the section "Incompatible changes in EPW v5.3" at https://docs.epw-code.org/doc/Releases.html#epw-v5-3
Sincerely,

H. Lee

harishpvv
Posts: 6
Joined: Thu Aug 19, 2021 8:35 am
Affiliation: Scholar

Re: Error:coarse k-mesh needs to be strictly positive in 1st BZ

Post by harishpvv »

Thank you sir.

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