EPW Forum

Hello EPW users and developers,

I am getting this error:
Error in routine epw_readin (1):
You should define either filkf or nkf when band_plot = .true.

regardless of specifying filkf. I have filkf in the same working directory but it still complaining about filkf?

Here is my input:

&inputepw
prefix = 'hfte5'
outdir = './'
dvscf_dir = './save'

elph = .true.
epwwrite = .true.
epwread = .false.
lpolar = .true.

wannierize = .true.
proj(1) = 'Hf:d'
proj(2) = 'Te:p'
vme='wannier'
nbndsub = 46
bands_skipped='exclude_bands = 1-70, 117-160'
num_iter = 50000
iprint=2

dis_win_max=15
dis_froz_max=13
dis_froz_min = 3
dis_win_min = 3


wdata(1)='bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'X 0.25122543 -0.25122543 0 G 0 0 0'
wdata(4)= 'G 0 0 0 Y 0.24908686 0.24908686 0'
wdata(5)='Y 0.24908686 0.24908686 0 S 0.5003123 -0.00213862 0'
wdata(6)='S 0.5003123 -0.00213862 0 R 0.5003123 -0.00213862 0.49836313'
wdata(7)='R 0.5003123 -0.00213862 0.49836313 Z 0 0 0.49836313'
wdata(8)='Z 0 0 0.49836313 G 0 0 0'
wdata(9)='end kpoint_path'
wdata(10)='bands_plot_format = gnuplot'
wdata(11)='use_ws_distance =T'

fsthick=0.4

band_plot= .true.

filqf = './XGYSRZ.dat'
filkf = './XGYSRZ.dat'

nkf1 = 16
nkf2 = 16
nkf3 = 8
nqf1 = 16
nqf2 = 16
nqf3 = 8
nk1 = 8
nk2 = 8
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 2
/


I have XGYSRZ.dat file in same directory as:

361 crystal
0.2512254 -0.2512254 0 0.0055402
0.2470383 -0.2470383 0 0.0055402
0.2428512 -0.2428512 0 0.0055402
0.2386642 -0.2386642 0 0.0055402
0.2344771 -0.2344771 0 0.0055402
0.23029 -0.23029 0 0.0055402
0.2261029 -0.2261029 0 0.0055402
0.2219158 -0.2219158 0 0.0055402
0.2177287 -0.2177287 0 0.0055402
0.2135416 -0.2135416 0 0.0055402
0.2093545 -0.2093545 0 0.0055402
0.2051674 -0.2051674 0 0.0055402
0.2009803 -0.2009803 0 0.0055402
0.1967933 -0.1967933 0 0.0055402
0.1926062 -0.1926062 0 0.0055402
0.1884191 -0.1884191 0 0.0055402
0.184232 -0.184232 0 0.0055402
0.1800449 -0.1800449 0 0.0055402
0.1758578 -0.1758578 0 0.0055402
0.1716707 -0.1716707 0 0.0055402
0.1674836 -0.1674836 0 0.0055402
...........................................
and so on.

Hi Rijan,

As the error says, you should define either "filkf" or nkf" and not both as you have in your input file.

Best,
Sabya.