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Error:coarse k-mesh needs to be strictly positive in 1st BZ
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vinpandey
Joined: Thu Jul 13, 2017 6:23 am Posts: 11
University: IISER pune
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 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
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Mon Aug 07, 2017 6:12 am |
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carla.verdi
Joined: Thu Jan 14, 2016 10:52 am Posts: 146
University: University of Vienna
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 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
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Thu Aug 17, 2017 10:20 am |
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anindya@iiita
Joined: Sat Mar 03, 2018 7:37 am Posts: 75
University: IIIT Allahabad
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 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
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Thu May 10, 2018 10:36 am |
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urnm
Joined: Tue Jul 10, 2018 10:04 pm Posts: 1
University: Yale University
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 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
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Wed Jul 11, 2018 3:55 pm |
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anindya@iiita
Joined: Sat Mar 03, 2018 7:37 am Posts: 75
University: IIIT Allahabad
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 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
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Thu Jul 12, 2018 6:36 am |
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