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

[eliephys78]

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

[roxana]

Hi,

You need to make sure that the coarse k-mesh provided in the nscf calculation is strictly positive (x, y, and z components of each k point must be positive).

Best,
Roxana

[eliephys78]

Dear Roxana,

Thanks very much for your help. It worked.

Regards

[JuniorKanga]

Dear all,

I am running EPW, and I get the same problem of positive k-mesh, I change my k points in the nscf calculation into positive, but I still get the same error message. Here are my K points in the nscf.
K_POINTS crystal
1024
0.0000000000 0.0000000000 0.0000000000 1.00000000000
0.0000000000 0.0312500075 0.0000000000 1.00000000000
0.0000000000 0.0625000149 0.0000000000 1.00000000000
0.0000000000 0.0937500149 0.0000000000 1.00000000000
0.0000000000 0.1250000298 0.0000000000 1.00000000000
0.0000000000 0.1562500149 0.0000000000 1.00000000000
0.0000000000 0.1875000298 0.0000000000 1.00000000000
0.0000000000 0.2187500000 0.0000000000 1.00000000000
0.0000000000 0.2500000596 0.0000000000 1.00000000000
0.0000000000 0.2812500596 0.0000000000 1.00000000000
0.0000000000 0.3125000298 0.0000000000 1.00000000000
0.0000000000 0.3437500000 0.0000000000 1.00000000000
0.0000000000 0.3750000596 0.0000000000 1.00000000000
0.0000000000 0.4062500596 0.0000000000 1.00000000000
0.0000000000 0.4375000000 0.0000000000 1.00000000000
0.0000000000 0.4687500596 0.0000000000 1.00000000000
0.0000000000 0.4999999702 0.0000000000 1.00000000000
0.0312500000 0.0000000037 0.0000000000 1.00000000000
0.0312500000 0.0312500075 0.0000000000 1.00000000000
0.0312500000 0.0625000075 0.0000000000 1.00000000000
0.0312500000 0.0937500000 0.0000000000 1.00000000000
0.0312500000 0.1250000447 0.0000000000 1.00000000000
0.0312500000 0.1562500447 0.0000000000 1.00000000000
0.0312500000 0.1875000298 0.0000000000 1.00000000000
0.0312500000 0.2187500298 0.0000000000 1.00000000000
0.0312500000 0.2500000298 0.0000000000 1.00000000000
0.0312500000 0.2812500596 0.0000000000 1.00000000000
0.0312500000 0.3125000298 0.0000000000 1.00000000000
0.0312500000 0.3437500000 0.0000000000 1.00000000000
0.0312500000 0.3750000000 0.0000000000 1.00000000000
0.0312500000 0.4062500596 0.0000000000 1.00000000000
0.0312500000 0.4375000000 0.0000000000 1.00000000000
0.0312500000 0.4687500000 0.0000000000 1.00000000000
0.0312500000 0.5000000000 0.0000000000 1.00000000000
0.0312500000 0.5312500596 0.0000000000 1.00000000000
0.0312500000 0.5625000596 0.0000000000 1.00000000000
0.0312500000 0.5937500000 0.0000000000 1.00000000000
0.0312500000 0.6250001192 0.0000000000 1.00000000000
0.0312500000 0.6562500596 0.0000000000 1.00000000000
0.0312500000 0.6875000596 0.0000000000 1.00000000000
0.0312500000 0.7187501192 0.0000000000 1.00000000000
0.0312500000 0.7500000596 0.0000000000 1.00000000000
0.0312500000 0.7812500596 0.0000000000 1.00000000000
0.0312500000 0.8125001192 0.0000000000 1.00000000000
0.0312500000 0.8437500596 0.0000000000 1.00000000000
0.0312500000 0.8750000596 0.0000000000 1.00000000000
0.0312500000 0.9062501192 0.0000000000 1.00000000000
0.0312500000 0.9375000596 0.0000000000 1.00000000000
0.0312500000 0.9687501192 0.0000000000 1.00000000000
0.0625000000 0.0000000075 0.0000000000 1.00000000000
0.0625000000 0.0312500149 0.0000000000 1.00000000000
0.0625000000 0.0625000149 0.0000000000 1.00000000000
0.0625000000 0.0937500298 0.0000000000 1.00000000000
0.0625000000 0.1250000149 0.0000000000 1.00000000000
0.0625000000 0.1562500298 0.0000000000 1.00000000000
0.0625000000 0.1875000000 0.0000000000 1.00000000000
0.0625000000 0.2187500596 0.0000000000 1.00000000000
0.0625000000 0.2500000894 0.0000000000 1.00000000000
0.0625000000 0.2812500298 0.0000000000 1.00000000000
0.0625000000 0.3125000894 0.0000000000 1.00000000000
0.0625000000 0.3437500596 0.0000000000 1.00000000000
0.0625000000 0.3750000596 0.0000000000 1.00000000000
0.0625000000 0.4062500894 0.0000000000 1.00000000000
0.0625000000 0.4375000596 0.0000000000 1.00000000000
0.0625000000 0.4687501192 0.0000000000 1.00000000000
0.0625000000 0.5000000596 0.0000000000 1.00000000000
0.0625000000 0.5312500596 0.0000000000 1.00000000000
0.0625000000 0.5625000596 0.0000000000 1.00000000000
0.0625000000 0.5937500000 0.0000000000 1.00000000000
0.0625000000 0.6250000596 0.0000000000 1.00000000000
0.0625000000 0.6562500000 0.0000000000 1.00000000000
0.0625000000 0.6875000000 0.0000000000 1.00000000000
0.0625000000 0.7187500596 0.0000000000 1.00000000000
0.0625000000 0.7500000000 0.0000000000 1.00000000000
0.0625000000 0.7812500000 0.0000000000 1.00000000000
0.0625000000 0.8125000596 0.0000000000 1.00000000000
0.0625000000 0.8437500000 0.0000000000 1.00000000000
0.0625000000 0.8750000000 0.0000000000 1.00000000000
0.0625000000 0.9062500596 0.0000000000 1.00000000000
0.0625000000 0.9375000000 0.0000000000 1.00000000000
0.0625000000 0.9687501192 0.0000000000 1.00000000000
0.0937500000 0.0000000075 0.0000000000 1.00000000000
0.0937500000 0.0312500075 0.0000000000 1.00000000000
0.0937500000 0.0625000000 0.0000000000 1.00000000000
0.0937500000 0.0937500447 0.0000000000 1.00000000000
0.0937500000 0.1250000000 0.0000000000 1.00000000000
0.0937500000 0.1562500149 0.0000000000 1.00000000000
0.0937500000 0.1875000298 0.0000000000 1.00000000000
0.0937500000 0.2187500298 0.0000000000 1.00000000000
0.0937500000 0.2500000596 0.0000000000 1.00000000000
0.0937500000 0.2812500596 0.0000000000 1.00000000000
0.0937500000 0.3125000298 0.0000000000 1.00000000000
0.0937500000 0.3437500000 0.0000000000 1.00000000000
0.0937500000 0.3750000596 0.0000000000 1.00000000000
0.0937500000 0.4062500596 0.0000000000 1.00000000000
0.0937500000 0.4375000000 0.0000000000 1.00000000000
0.0937500000 0.4687500000 0.0000000000 1.00000000000
0.0937500000 0.5000000596 0.0000000000 1.00000000000
0.0937500000 0.5312500596 0.0000000000 1.00000000000
0.0937500000 0.5625000596 0.0000000000 1.00000000000
0.0937500000 0.5937500596 0.0000000000 1.00000000000
0.0937500000 0.6250000596 0.0000000000 1.00000000000
0.0937500000 0.6562500596 0.0000000000 1.00000000000
0.0937500000 0.6875000000 0.0000000000 1.00000000000
0.0937500000 0.7187500596 0.0000000000 1.00000000000
0.0937500000 0.7500000596 0.0000000000 1.00000000000
0.0937500000 0.7812500000 0.0000000000 1.00000000000
0.0937500000 0.8125000596 0.0000000000 1.00000000000
0.0937500000 0.8437500596 0.0000000000 1.00000000000
0.0937500000 0.8750000000 0.0000000000 1.00000000000
0.0937500000 0.9062500596 0.0000000000 1.00000000000
0.0937500000 0.9375000596 0.0000000000 1.00000000000
0.0937500000 0.9687501192 0.0000000000 1.00000000000
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0.1250000000 0.0937500149 0.0000000000 1.00000000000
0.1250000000 0.1250000298 0.0000000000 1.00000000000
0.1250000000 0.1562500447 0.0000000000 1.00000000000
0.1250000000 0.1875000596 0.0000000000 1.00000000000
0.1250000000 0.2187500596 0.0000000000 1.00000000000
0.1250000000 0.2500000298 0.0000000000 1.00000000000
0.1250000000 0.2812500000 0.0000000000 1.00000000000
0.1250000000 0.3125000596 0.0000000000 1.00000000000
0.1250000000 0.3437500298 0.0000000000 1.00000000000
0.1250000000 0.3750000000 0.0000000000 1.00000000000
0.1250000000 0.4062500596 0.0000000000 1.00000000000
0.1250000000 0.4375001192 0.0000000000 1.00000000000
0.1250000000 0.4687500596 0.0000000000 1.00000000000
0.1250000000 0.5000000596 0.0000000000 1.00000000000
0.1250000000 0.5312500596 0.0000000000 1.00000000000
0.1250000000 0.5625000596 0.0000000000 1.00000000000
0.1250000000 0.5937500596 0.0000000000 1.00000000000
0.1250000000 0.6250001192 0.0000000000 1.00000000000
0.1250000000 0.6562500596 0.0000000000 1.00000000000
0.1250000000 0.6875000000 0.0000000000 1.00000000000
0.1250000000 0.7187501192 0.0000000000 1.00000000000
0.1250000000 0.7500000596 0.0000000000 1.00000000000
0.1250000000 0.7812500596 0.0000000000 1.00000000000
0.1250000000 0.8125001192 0.0000000000 1.00000000000
0.1250000000 0.8437500596 0.0000000000 1.00000000000
0.1250000000 0.8750000596 0.0000000000 1.00000000000
0.1250000000 0.9062501192 0.0000000000 1.00000000000
0.1250000000 0.9375001192 0.0000000000 1.00000000000
0.1250000000 0.9687500000 0.0000000000 1.00000000000
0.1562500000 0.0000000224 0.0000000000 1.00000000000
0.1562500000 0.0312500298 0.0000000000 1.00000000000
0.1562500000 0.0625000447 0.0000000000 1.00000000000
0.1562500000 0.0937500000 0.0000000000 1.00000000000
0.1562500000 0.1250000298 0.0000000000 1.00000000000
0.1562500000 0.1562500447 0.0000000000 1.00000000000
0.1562500000 0.1875000298 0.0000000000 1.00000000000
0.1562500000 0.2187500596 0.0000000000 1.00000000000
0.1562500000 0.2500000596 0.0000000000 1.00000000000
0.1562500000 0.2812500298 0.0000000000 1.00000000000
0.1562500000 0.3125000894 0.0000000000 1.00000000000
0.1562500000 0.3437500596 0.0000000000 1.00000000000
0.1562500000 0.3750000596 0.0000000000 1.00000000000
0.1562500000 0.4062500894 0.0000000000 1.00000000000
0.1562500000 0.4375000000 0.0000000000 1.00000000000
0.1562500000 0.4687500596 0.0000000000 1.00000000000
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0.1562500000 0.5312500596 0.0000000000 1.00000000000
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0.1875000000 0.1875000894 0.0000000000 1.00000000000
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0.1875000000 0.3125000298 0.0000000000 1.00000000000
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0.1875000000 0.4375000596 0.0000000000 1.00000000000
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0.1875000000 0.5625000596 0.0000000000 1.00000000000
0.1875000000 0.5937500000 0.0000000000 1.00000000000
0.1875000000 0.6250000596 0.0000000000 1.00000000000
0.1875000000 0.6562500596 0.0000000000 1.00000000000
0.1875000000 0.6874999404 0.0000000000 1.00000000000
0.1875000000 0.7187500596 0.0000000000 1.00000000000
0.1875000000 0.7500000596 0.0000000000 1.00000000000
0.1875000000 0.7812500000 0.0000000000 1.00000000000
0.1875000000 0.8125000596 0.0000000000 1.00000000000
0.1875000000 0.8437500596 0.0000000000 1.00000000000
0.1875000000 0.8750000000 0.0000000000 1.00000000000
0.1875000000 0.9062501192 0.0000000000 1.00000000000
0.1875000000 0.9375000000 0.0000000000 1.00000000000
0.1875000000 0.9687501192 0.0000000000 1.00000000000
0.2187500000 0.0000000000 0.0000000000 1.00000000000
0.2187500000 0.0312500298 0.0000000000 1.00000000000
0.2187500000 0.0625000000 0.0000000000 1.00000000000
0.2187500000 0.0937500149 0.0000000000 1.00000000000
0.2187500000 0.1250000298 0.0000000000 1.00000000000
0.2187500000 0.1562500298 0.0000000000 1.00000000000
0.2187500000 0.1875000596 0.0000000000 1.00000000000
0.2187500000 0.2187500000 0.0000000000 1.00000000000
0.2187500000 0.2500000298 0.0000000000 1.00000000000
0.2187500000 0.2812500000 0.0000000000 1.00000000000
0.2187500000 0.3125000596 0.0000000000 1.00000000000
0.2187500000 0.3437500298 0.0000000000 1.00000000000
0.2187500000 0.3750000000 0.0000000000 1.00000000000
0.2187500000 0.4062500000 0.0000000000 1.00000000000
0.2187500000 0.4375000596 0.0000000000 1.00000000000
0.2187500000 0.4687500000 0.0000000000 1.00000000000
0.2187500000 0.5000000596 0.0000000000 1.00000000000
0.2187500000 0.5312500596 0.0000000000 1.00000000000
0.2187500000 0.5625000596 0.0000000000 1.00000000000
0.2187500000 0.5937500596 0.0000000000 1.00000000000
0.2187500000 0.6250001192 0.0000000000 1.00000000000
0.2187500000 0.6562500596 0.0000000000 1.00000000000
0.2187500000 0.6875000596 0.0000000000 1.00000000000
0.2187500000 0.7187501192 0.0000000000 1.00000000000
0.2187500000 0.7500000596 0.0000000000 1.00000000000
0.2187500000 0.7812500596 0.0000000000 1.00000000000
0.2187500000 0.8125001192 0.0000000000 1.00000000000
0.2187500000 0.8437500596 0.0000000000 1.00000000000
0.2187500000 0.8750000596 0.0000000000 1.00000000000
0.2187500000 0.9062501192 0.0000000000 1.00000000000
0.2187500000 0.9375001192 0.0000000000 1.00000000000
0.2187500000 0.9687500000 0.0000000000 1.00000000000
0.2500000000 0.0000000298 0.0000000000 1.00000000000
0.2500000000 0.0312500149 0.0000000000 1.00000000000
0.2500000000 0.0625000298 0.0000000000 1.00000000000
0.2500000000 0.0937500000 0.0000000000 1.00000000000
0.2500000000 0.1250000596 0.0000000000 1.00000000000
0.2500000000 0.1562500596 0.0000000000 1.00000000000
0.2500000000 0.1875000298 0.0000000000 1.00000000000
0.2500000000 0.2187500000 0.0000000000 1.00000000000
0.2500000000 0.2500000596 0.0000000000 1.00000000000
0.2500000000 0.2812500298 0.0000000000 1.00000000000
0.2500000000 0.3125000894 0.0000000000 1.00000000000
0.2500000000 0.3437500596 0.0000000000 1.00000000000
0.2500000000 0.3750001192 0.0000000000 1.00000000000
0.2500000000 0.4062500596 0.0000000000 1.00000000000
0.2500000000 0.4375000596 0.0000000000 1.00000000000
0.2500000000 0.4687500596 0.0000000000 1.00000000000
0.2500000000 0.5000000596 0.0000000000 1.00000000000
0.2500000000 0.5312500596 0.0000000000 1.00000000000
0.2500000000 0.5625000000 0.0000000000 1.00000000000
0.2500000000 0.5937500596 0.0000000000 1.00000000000
0.2500000000 0.6250001192 0.0000000000 1.00000000000
0.2500000000 0.6562500000 0.0000000000 1.00000000000
0.2500000000 0.6875000596 0.0000000000 1.00000000000
0.2500000000 0.7187501192 0.0000000000 1.00000000000
0.2500000000 0.7500000000 0.0000000000 1.00000000000
0.2500000000 0.7812500596 0.0000000000 1.00000000000
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0.2812500000 0.0937500447 0.0000000000 1.00000000000
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0.2812500000 0.1562500596 0.0000000000 1.00000000000
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0.2812500000 0.3437500000 0.0000000000 1.00000000000
0.2812500000 0.3749999404 0.0000000000 1.00000000000
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0.2812500000 0.4687501192 0.0000000000 1.00000000000
0.2812500000 0.5000000596 0.0000000000 1.00000000000
0.2812500000 0.5312500596 0.0000000000 1.00000000000
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0.2812500000 0.7187500596 0.0000000000 1.00000000000
0.2812500000 0.7500000596 0.0000000000 1.00000000000
0.2812500000 0.7812500000 0.0000000000 1.00000000000
0.2812500000 0.8125000596 0.0000000000 1.00000000000
0.2812500000 0.8437500596 0.0000000000 1.00000000000
0.2812500000 0.8750001192 0.0000000000 1.00000000000
0.2812500000 0.9062501192 0.0000000000 1.00000000000
0.2812500000 0.9375000000 0.0000000000 1.00000000000
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0.3125000000 0.1562500298 0.0000000000 1.00000000000
0.3125000000 0.1875000000 0.0000000000 1.00000000000
0.3125000000 0.2187500596 0.0000000000 1.00000000000
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0.3125000000 0.2812500894 0.0000000000 1.00000000000
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0.3125000000 0.3750000596 0.0000000000 1.00000000000
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0.3437500000 0.0625000298 0.0000000000 1.00000000000
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0.3437500000 0.1562500596 0.0000000000 1.00000000000
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0.5312500000 0.3125001192 0.0000000000 1.00000000000
0.5312500000 0.2812501192 0.0000000000 1.00000000000
0.5312500000 0.2500000000 0.0000000000 1.00000000000
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0.5312500000 0.1875000298 0.0000000000 1.00000000000
0.5312500000 0.1562500596 0.0000000000 1.00000000000
0.5312500000 0.1250000596 0.0000000000 1.00000000000
0.5312500000 0.0937500298 0.0000000000 1.00000000000
0.5312500000 0.0625000298 0.0000000000 1.00000000000
0.5312500000 0.0312500298 0.0000000000 1.00000000000
0.5000000000 0.9687501192 0.0000000000 1.00000000000
0.5000000000 0.9375001192 0.0000000000 1.00000000000
0.5000000000 0.9062501192 0.0000000000 1.00000000000
0.5000000000 0.8750001192 0.0000000000 1.00000000000
0.5000000000 0.8437501192 0.0000000000 1.00000000000
0.5000000000 0.8125001192 0.0000000000 1.00000000000
0.5000000000 0.7812500000 0.0000000000 1.00000000000
0.5000000000 0.7500001192 0.0000000000 1.00000000000
0.5000000000 0.7187501192 0.0000000000 1.00000000000
0.5000000000 0.6875000596 0.0000000000 1.00000000000
0.5000000000 0.6562500596 0.0000000000 1.00000000000
0.5000000000 0.6250001192 0.0000000000 1.00000000000
0.5000000000 0.5937500596 0.0000000000 1.00000000000
0.5000000000 0.5625000596 0.0000000000 1.00000000000
0.5000000000 0.5312500000 0.0000000000 1.00000000000

Thank you in advance,

Best regards,

Mohammed V university
Morroco

[sponce]

Dear JuniorKanga,

Can you re-run the nscf and provide the correct weight. The weight should be 1.0/1024 instead of 1.

If it does not work, can you also provide your epw input file.

Best,

Samuel

[JuniorKanga]

Dear sponce,

I followed your instruction but unfortunately, I still get the same issue , this is my epw input file and the structure of my k-point.
I will be very grateful.

Best regard

my epw.in
_______________________________________________________
--
&inputepw
prefix = 'jun'
amass(1) = 118.71
outdir = './'

iverbosity = 0

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

epwwrite = .true.
epwread = .false.

nbndsub = 4
nbndskip = 0

wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 17
dis_froz_max= 4
proj(1) = 'f=0,0,0:l=-3'

elinterp = .true.
phinterp = .true.

tshuffle2 = .true.
tphases = .false.

elecselfen = .false.
phonselfen = .true.
a2f = .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 2.36056981 ! eV
eptemp = 300 ! K
degaussw = 0.1 ! eV

dvscf_dir = '/home/lab3/Desktop/bandIn/EPW/phonon/save'
filukk = './jun.ukk'

nkf1 = 32
nkf2 = 32
nkf3 = 1

nqf1 = 16
nqf2 = 16
nqf3 = 1

nk1 = 32
nk2 = 32
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1
/
10 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.288675135 0.000000000
0.000000000 -0.577350269 0.000000000
0.250000000 0.144337567 0.000000000
0.250000000 0.433012702 0.000000000
0.250000000 -0.433012702 0.000000000
0.250000000 -0.144337567 0.000000000
-0.500000000 -0.288675135 0.000000000
-0.500000000 0.000000000 0.000000000
-0.500000000 -0.866025404 0.000000000
___________________________________________________________________________________________
Here is my K-points strucutre
K_POINTS crystal
1024
0.0000000 0.0000000 0.0000000 0.000976562
0.0312500 0.0180422 0.0000000 0.000976562
0.0625000 0.0360844 0.0000000 0.000976562
0.0937500 0.0541266 0.0000000 0.000976562
0.1250000 0.0721688 0.0000000 0.000976562
0.1562500 0.0902110 0.0000000 0.000976562
0.1875000 0.1082532 0.0000000 0.000976562
0.2187500 0.1262954 0.0000000 0.000976562
0.2500000 0.1443376 0.0000000 0.000976562
.................................
...............................
0.9062500 1.6418398 0.0000000 0.000976562
0.9375000 1.6598820 0.0000000 0.000976562
0.9687500 1.6779242 0.0000000 0.000976562

[sponce]

Dear JuniorKanga,

I have multiple suggestions:

1) Try using EPW 4.1 (QE 6.0). With the new version, you will need to remove the following input variables
elinterp = .true.
phinterp = .true.

tshuffle2 = .true.
tphases = .false.

2) The weights are missing in your EPW input file. It should be
10 cartesian
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.288675135 0.000000000 1.0
0.000000000 -0.577350269 0.000000000 1.0
0.250000000 0.144337567 0.000000000 1.0
0.250000000 0.433012702 0.000000000 1.0
0.250000000 -0.433012702 0.000000000 1.0
0.250000000 -0.144337567 0.000000000 1.0
-0.500000000 -0.288675135 0.000000000 1.0
-0.500000000 0.000000000 0.000000000 1.0
-0.500000000 -0.866025404 0.000000000 1.0

3) The nscf k-point list needs to be between 0 and 1.
I can see that you have numbers larger than 1 (for example 1.6779242 ).

[JuniorKanga]

Dear sponce,

I tried all the suggestions but still get the same error message. I think that the K-points which must be positive are the K-points listed in the output of the nscf file. In the case of the example of diamond with 216 k-points in the input file, we get the same number in the nscf output file and they are all positive. But in my case, my nscf input file has 1024 positive K-points, but in the output I can see 6046 k-points, and the first 1024 k-points are consistent to those in my nscf input, but the remain 5022 are all negative. I think this is the reason of the error message that I get. My structure is hexagonal structure. When I try other cubic structure, everything work fine. Is there any possible solution which can help me to solve this issue?

Thank you in advance
Best regards

[carla.verdi]

Hi,

I think you need to add 'nosym = .true.' in nscf.in
That should fix the problem, let us know.

Best
Carla

[JuniorKanga]

Dear carla.verdi

It worked!!!!!! The problem of negative k-point is fixed, thank you very much. The input and output K-point are all the same. I thank all of you for your support.

Best regard