EPW Forum

Hi users,

I am new user to Wannier90 and EPW. I got this error I guess during wannierization. How can I fix this error?


Thank you
Best
Rijan

Error: dis_spheres_first_wann is larger than num_bands-num_wann+1
Error: examine the output/error file for details
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL


My input file is:

&inputepw
prefix='scf'
outdir='./'

elph=.true.
epbwrite=.true.
epbread=.false.
epwwrite=.true.
epwread=.false.
etf_mem=1
lpolar=.true.
vme='dipole'


nbndsub=40

bands_skipped='exclude_bands=1-178, 190-200'

wannierize=.true.

num_iter=50000
iprint=2
dis_win_max=30
dis_win_min=-20

proj(1)='Te:p'
proj(2)='Hf:d'

wdata(1)='bands_plot = .true.'
wdata(2)='begin kpoint_path'
wdata(3)=' X 0.5 0.0 0.0 G 0.0 0.0 0.0 '
wdata(4)=' G 0.0 0.0 0.0 X 0.5 0.0 0.0 '
wdata(5)=' Y 0.0 0.5 0.0 G 0.0 0.0 0.0 '
wdata(6)=' G 0.0 0.0 0.0 Y 0.0 0.5 0.0 '
wdata(7)=' Z 0.0 0.0 0.5 G 0.0 0.0 0.0 '
wdata(8)=' G 0.0 0.0 0.0 Z 0.0 0.0 0.5 '
wdata(9)='end kpoint_path'
wdata(10)='bands_plot_format = gnuplot'
wdata(11)='guiding_centres=.true.'
wdata(12)='dis_num_iter =5000'
wdata(13)='num_print_cycles =10'
wdata(14)='dis_mix_ratio =1.0'
wdata(15)='conv_tol=1E-12'
wdata(16)='use_ws_distance =T'

fsthick =100
degaussw=0.001

dvscf_dir='./save'

band_plot=.true.

filkf='./XGYGZ.txt'
filqf='./XGYGZ.txt'

nk1=4
nk2=4
nk3=2
nq1=4
nq2=4
nq3=2
/

Hi,

This issue has been raised here before please see "viewtopic.php?t=13"

Also, check how many bands you are including (num_bands) in your calculations compared to wannier function (num_wann) in <prefix>.win file.
num_bands>=num_wann.
What I can see is that you have excluded 188 bands in total which leaves you with 12 bands while your nbndsub is 40.

Best,
Sabya.