EPW Forum

Dear EPW developers and users,

I am getting the following error in wannierization. Before epw.in I have run wannier90 code and runs with wannier90 without any error with the same parameters. I have 2 Hf and 8Te atoms so 40 wannier bands. I have asked for 46 bands but I do not understand why it is still complaining about few projection function.



Exiting.......
param_get_projections: too few projection functions defined

My epw1.in is:

&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 = 56
bands_skipped='exclude_bands = 1-70, 127-160'
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= .false.

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
/


Thank you
Best
Rijan Karkee

Hi Rijan,

What you have mentioned in the post and your epw1.in appear different. As you said you have 2 Hf atoms so 2*5(d)=10, and 8 Te atoms so 8*3(p)=24.
So in total your nbndsub=34 if you are not performing a non-collinear calculation.

Please check again. Otherwise, attach all your files so that we can check again.

Best,
Sabya.

stiwari wrote: ↑Sat May 04, 2024 9:37 pm Hi Rijan,

What you have mentioned in the post and your epw1.in appear different. As you said you have 2 Hf atoms so 2*5(d)=10, and 8 Te atoms so 8*3(p)=24.
So in total your nbndsub=34 if you are not performing a non-collinear calculation.

Please check again. Otherwise, attach all your files so that we can check again.

Best,
Sabya.

Hi Sabya,
Sorry, I meant 10 Te atoms. I didnt realize I typed 8 Te atoms. Sorry for the confusion

Hi Rijan,

In that case your nbndsub should be 40 and not 56.

Best,
Sabya.